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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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/SIRT1_TP53TG1-17c712a1/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1_TP53TG1-17c712a1/inputs/seq.fa: 1 curr_seq: _UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC_ chainIds_rna: _A_, chainIds_protein: __ chainId: A, chainSeq: UGCAGGAAGCGAUGGUUAAGACCCAUUUUCACCCAACUUCUCGCCGCAGGUCUGGCUUACCACACGCUCC 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 70 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: 355 n_atoms_counter: 355 Fraction Of RNA Moves = 1.000000 Fraction Of Protein Moves = 0.000000 EntireStructure::rnaStruct limitingSphereRadius : 70.000000 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: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 2, replica: 2 ===================================== Write number: 1 Temperature: 0.950000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 3, replica: 3 ===================================== Write number: 1 Temperature: 1.000000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 4 ===================================== Write number: 1 Temperature: 1.050000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 5, replica: 5 ===================================== Write number: 1 Temperature: 1.100000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 Temperature: 1.150000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 7, replica: 7 ===================================== Write number: 1 Temperature: 1.200000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1 Temperature: 1.250000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 9, replica: 9 ===================================== Write number: 1 Temperature: 1.300000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 10, replica: 10 ===================================== Write number: 1 Temperature: 1.350000 Total energy: -282.099411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.099411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.099411 (E_RNA) where: Base-Base interactions energy: -9.353 where: short stacking energy: -9.353 Base-Backbone interact. energy: -0.000 local terms energy: -272.745972 where: bonds (distance) C4'-P energy: -68.010 bonds (distance) P-C4' energy: -63.520 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -58.791 tors. eta vs tors. theta energy: -31.028 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: 1, replica: 1 ===================================== Write number: 2 Temperature: 0.900000 Total energy: -396.601906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.601906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.601906 (E_RNA) where: Base-Base interactions energy: -176.868 where: short stacking energy: -176.868 Base-Backbone interact. energy: -0.176 local terms energy: -219.558395 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -51.134 flat angles C4'-P-C4' energy: -49.904 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -44.645 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: 2, replica: 2 ===================================== Write number: 2 Temperature: 0.950000 Total energy: -370.282036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.282036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.282036 (E_RNA) where: Base-Base interactions energy: -152.370 where: short stacking energy: -152.370 Base-Backbone interact. energy: 0.051 local terms energy: -217.963120 where: bonds (distance) C4'-P energy: -49.311 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -44.715 flat angles P-C4'-P energy: -28.062 tors. eta vs tors. theta energy: -43.959 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: 3, replica: 3 ===================================== Write number: 2 Temperature: 1.000000 Total energy: -367.497767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.497767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.497767 (E_RNA) where: Base-Base interactions energy: -178.902 where: short stacking energy: -149.470 Base-Backbone interact. energy: -0.525 local terms energy: -188.071339 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -48.886 flat angles C4'-P-C4' energy: -35.728 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -30.171 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: 4, replica: 4 ===================================== Write number: 2 Temperature: 1.050000 Total energy: -349.230627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.230627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.230627 (E_RNA) where: Base-Base interactions energy: -166.627 where: short stacking energy: -134.579 Base-Backbone interact. energy: -0.317 local terms energy: -182.286128 where: bonds (distance) C4'-P energy: -47.627 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -44.786 flat angles P-C4'-P energy: -22.279 tors. eta vs tors. theta energy: -23.769 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: 5, replica: 5 ===================================== Write number: 2 Temperature: 1.100000 Total energy: -287.777191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.777191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.777191 (E_RNA) where: Base-Base interactions energy: -18.418 where: short stacking energy: -18.418 Base-Backbone interact. energy: -0.000 local terms energy: -269.359374 where: bonds (distance) C4'-P energy: -66.487 bonds (distance) P-C4' energy: -61.273 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -58.536 tors. eta vs tors. theta energy: -31.287 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: 2 Temperature: 1.150000 Total energy: -308.283289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.283289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.283289 (E_RNA) where: Base-Base interactions energy: -152.099 where: short stacking energy: -104.439 Base-Backbone interact. energy: 0.815 local terms energy: -156.998811 where: bonds (distance) C4'-P energy: -38.279 bonds (distance) P-C4' energy: -41.795 flat angles C4'-P-C4' energy: -39.864 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -7.574 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: 7 ===================================== Write number: 2 Temperature: 1.200000 Total energy: -282.556515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.556515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.556515 (E_RNA) where: Base-Base interactions energy: -13.546 where: short stacking energy: -13.546 Base-Backbone interact. energy: -0.000 local terms energy: -269.010003 where: bonds (distance) C4'-P energy: -65.311 bonds (distance) P-C4' energy: -63.016 flat angles C4'-P-C4' energy: -51.166 flat angles P-C4'-P energy: -58.561 tors. eta vs tors. theta energy: -30.956 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: 8 ===================================== Write number: 2 Temperature: 1.250000 Total energy: -282.156242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.156242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.156242 (E_RNA) where: Base-Base interactions energy: -11.761 where: short stacking energy: -11.761 Base-Backbone interact. energy: -0.000 local terms energy: -270.395380 where: bonds (distance) C4'-P energy: -66.806 bonds (distance) P-C4' energy: -63.259 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -58.669 tors. eta vs tors. theta energy: -30.993 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: 9 ===================================== Write number: 2 Temperature: 1.300000 Total energy: -287.501803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.501803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.501803 (E_RNA) where: Base-Base interactions energy: -21.608 where: short stacking energy: -21.608 Base-Backbone interact. energy: -0.000 local terms energy: -265.893693 where: bonds (distance) C4'-P energy: -64.181 bonds (distance) P-C4' energy: -61.248 flat angles C4'-P-C4' energy: -50.813 flat angles P-C4'-P energy: -58.411 tors. eta vs tors. theta energy: -31.241 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: 10 ===================================== Write number: 2 Temperature: 1.350000 Total energy: -288.471510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.471510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.471510 (E_RNA) where: Base-Base interactions energy: -19.767 where: short stacking energy: -19.767 Base-Backbone interact. energy: -0.000 local terms energy: -268.704623 where: bonds (distance) C4'-P energy: -65.741 bonds (distance) P-C4' energy: -61.509 flat angles C4'-P-C4' energy: -51.865 flat angles P-C4'-P energy: -58.448 tors. eta vs tors. theta energy: -31.142 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: 1, replica: 1 ===================================== Write number: 3 Temperature: 0.900000 Total energy: -407.265353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.265353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.265353 (E_RNA) where: Base-Base interactions energy: -188.389 where: short stacking energy: -188.389 Base-Backbone interact. energy: 1.113 local terms energy: -219.989832 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -29.405 tors. eta vs tors. theta energy: -49.901 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: 3 ===================================== Write number: 3 Temperature: 0.950000 Total energy: -462.921460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.921460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.921460 (E_RNA) where: Base-Base interactions energy: -252.013 where: short stacking energy: -151.264 Base-Backbone interact. energy: 0.607 local terms energy: -211.515902 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -53.538 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -33.771 tors. eta vs tors. theta energy: -29.787 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: 3, replica: 2 ===================================== Write number: 3 Temperature: 1.000000 Total energy: -406.827980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.827980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.827980 (E_RNA) where: Base-Base interactions energy: -212.192 where: short stacking energy: -143.706 Base-Backbone interact. energy: -1.463 local terms energy: -193.173497 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -39.730 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -35.170 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: 4, replica: 4 ===================================== Write number: 3 Temperature: 1.050000 Total energy: -401.283051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.283051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.283051 (E_RNA) where: Base-Base interactions energy: -217.733 where: short stacking energy: -157.339 Base-Backbone interact. energy: -0.558 local terms energy: -182.991616 where: bonds (distance) C4'-P energy: -48.194 bonds (distance) P-C4' energy: -39.760 flat angles C4'-P-C4' energy: -45.567 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -25.618 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: 5 ===================================== Write number: 3 Temperature: 1.100000 Total energy: -286.599229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.599229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.599229 (E_RNA) where: Base-Base interactions energy: -121.166 where: short stacking energy: -81.510 Base-Backbone interact. energy: -0.757 local terms energy: -164.675723 where: bonds (distance) C4'-P energy: -44.709 bonds (distance) P-C4' energy: -54.755 flat angles C4'-P-C4' energy: -33.017 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: 1.145 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: 6, replica: 6 ===================================== Write number: 3 Temperature: 1.150000 Total energy: -376.670158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.670158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.670158 (E_RNA) where: Base-Base interactions energy: -201.205 where: short stacking energy: -99.594 Base-Backbone interact. energy: -0.534 local terms energy: -174.931679 where: bonds (distance) C4'-P energy: -39.295 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -42.548 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -15.992 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: 7 ===================================== Write number: 3 Temperature: 1.200000 Total energy: -281.301115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.301115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.301115 (E_RNA) where: Base-Base interactions energy: -131.149 where: short stacking energy: -77.843 Base-Backbone interact. energy: -0.617 local terms energy: -149.534529 where: bonds (distance) C4'-P energy: -48.489 bonds (distance) P-C4' energy: -35.489 flat angles C4'-P-C4' energy: -25.665 flat angles P-C4'-P energy: -28.183 tors. eta vs tors. theta energy: -11.709 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: 8, replica: 8 ===================================== Write number: 3 Temperature: 1.250000 Total energy: -267.180031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.180031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.180031 (E_RNA) where: Base-Base interactions energy: -119.178 where: short stacking energy: -86.510 Base-Backbone interact. energy: 1.247 local terms energy: -149.249142 where: bonds (distance) C4'-P energy: -35.316 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -39.390 flat angles P-C4'-P energy: -15.775 tors. eta vs tors. theta energy: -10.076 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: 9 ===================================== Write number: 3 Temperature: 1.300000 Total energy: -222.158633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.158633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.158633 (E_RNA) where: Base-Base interactions energy: -77.657 where: short stacking energy: -61.248 Base-Backbone interact. energy: -0.229 local terms energy: -144.272788 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -37.172 flat angles P-C4'-P energy: -27.329 tors. eta vs tors. theta energy: -0.362 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: 10, replica: 10 ===================================== Write number: 3 Temperature: 1.350000 Total energy: -199.216269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.216269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.216269 (E_RNA) where: Base-Base interactions energy: -53.827 where: short stacking energy: -41.609 Base-Backbone interact. energy: -0.492 local terms energy: -144.897226 where: bonds (distance) C4'-P energy: -40.393 bonds (distance) P-C4' energy: -53.894 flat angles C4'-P-C4' energy: -34.094 flat angles P-C4'-P energy: -16.085 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: 3 ===================================== Write number: 4 Temperature: 0.900000 Total energy: -514.369237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.369237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.369237 (E_RNA) where: Base-Base interactions energy: -309.360 where: short stacking energy: -168.941 Base-Backbone interact. energy: -0.714 local terms energy: -204.295052 where: bonds (distance) C4'-P energy: -44.460 bonds (distance) P-C4' energy: -44.822 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -24.532 tors. eta vs tors. theta energy: -39.210 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: 2, replica: 1 ===================================== Write number: 4 Temperature: 0.950000 Total energy: -388.526370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.526370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.526370 (E_RNA) where: Base-Base interactions energy: -172.903 where: short stacking energy: -172.903 Base-Backbone interact. energy: 0.597 local terms energy: -216.220312 where: bonds (distance) C4'-P energy: -42.424 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -43.430 flat angles P-C4'-P energy: -26.325 tors. eta vs tors. theta energy: -50.151 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: 4 ===================================== Write number: 4 Temperature: 1.000000 Total energy: -508.984532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.984532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.984532 (E_RNA) where: Base-Base interactions energy: -307.204 where: short stacking energy: -151.406 Base-Backbone interact. energy: 0.853 local terms energy: -202.633444 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -46.847 flat angles C4'-P-C4' energy: -49.810 flat angles P-C4'-P energy: -29.772 tors. eta vs tors. theta energy: -34.316 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: 2 ===================================== Write number: 4 Temperature: 1.050000 Total energy: -369.320934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.320934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.320934 (E_RNA) where: Base-Base interactions energy: -187.865 where: short stacking energy: -128.090 Base-Backbone interact. energy: 1.085 local terms energy: -182.540615 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -41.220 flat angles C4'-P-C4' energy: -40.561 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -32.575 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: 5, replica: 6 ===================================== Write number: 4 Temperature: 1.100000 Total energy: -370.430874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.430874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.430874 (E_RNA) where: Base-Base interactions energy: -214.386 where: short stacking energy: -108.100 Base-Backbone interact. energy: -0.934 local terms energy: -155.110840 where: bonds (distance) C4'-P energy: -34.553 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -42.081 flat angles P-C4'-P energy: -15.767 tors. eta vs tors. theta energy: -22.503 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: 5 ===================================== Write number: 4 Temperature: 1.150000 Total energy: -303.640724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.640724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.640724 (E_RNA) where: Base-Base interactions energy: -127.231 where: short stacking energy: -104.944 Base-Backbone interact. energy: 1.428 local terms energy: -177.837642 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -49.189 flat angles C4'-P-C4' energy: -42.288 flat angles P-C4'-P energy: -33.301 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: 7, replica: 7 ===================================== Write number: 4 Temperature: 1.200000 Total energy: -340.995371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.995371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.995371 (E_RNA) where: Base-Base interactions energy: -186.908 where: short stacking energy: -101.687 Base-Backbone interact. energy: -0.508 local terms energy: -153.579257 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -40.694 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -26.968 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: 8, replica: 8 ===================================== Write number: 4 Temperature: 1.250000 Total energy: -266.772778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.772778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.772778 (E_RNA) where: Base-Base interactions energy: -132.352 where: short stacking energy: -85.223 Base-Backbone interact. energy: 2.844 local terms energy: -137.265339 where: bonds (distance) C4'-P energy: -26.490 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -40.986 flat angles P-C4'-P energy: -19.413 tors. eta vs tors. theta energy: -11.403 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: 9, replica: 10 ===================================== Write number: 4 Temperature: 1.300000 Total energy: -227.686532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.686532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.686532 (E_RNA) where: Base-Base interactions energy: -104.363 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.399 local terms energy: -122.924468 where: bonds (distance) C4'-P energy: -33.361 bonds (distance) P-C4' energy: -34.763 flat angles C4'-P-C4' energy: -24.746 flat angles P-C4'-P energy: -22.723 tors. eta vs tors. theta energy: -7.332 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: 9 ===================================== Write number: 4 Temperature: 1.350000 Total energy: -278.675762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.675762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.675762 (E_RNA) where: Base-Base interactions energy: -139.711 where: short stacking energy: -77.478 Base-Backbone interact. energy: -1.401 local terms energy: -137.563045 where: bonds (distance) C4'-P energy: -35.318 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -28.399 flat angles P-C4'-P energy: -20.341 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: 1, replica: 3 ===================================== Write number: 5 Temperature: 0.900000 Total energy: -546.165834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.165834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.165834 (E_RNA) where: Base-Base interactions energy: -337.780 where: short stacking energy: -195.952 Base-Backbone interact. energy: -0.923 local terms energy: -207.463080 where: bonds (distance) C4'-P energy: -47.507 bonds (distance) P-C4' energy: -38.759 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -47.527 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: 2, replica: 4 ===================================== Write number: 5 Temperature: 0.950000 Total energy: -581.608573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.608573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.608573 (E_RNA) where: Base-Base interactions energy: -367.939 where: short stacking energy: -179.205 Base-Backbone interact. energy: -0.715 local terms energy: -212.954210 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -37.741 flat angles C4'-P-C4' energy: -45.908 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -50.893 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: 3, replica: 1 ===================================== Write number: 5 Temperature: 1.000000 Total energy: -410.662840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.662840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.662840 (E_RNA) where: Base-Base interactions energy: -201.894 where: short stacking energy: -146.346 Base-Backbone interact. energy: -2.548 local terms energy: -206.221131 where: bonds (distance) C4'-P energy: -39.647 bonds (distance) P-C4' energy: -51.558 flat angles C4'-P-C4' energy: -38.353 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -41.149 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: 4, replica: 6 ===================================== Write number: 5 Temperature: 1.050000 Total energy: -378.930874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.930874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.930874 (E_RNA) where: Base-Base interactions energy: -203.257 where: short stacking energy: -137.999 Base-Backbone interact. energy: -1.066 local terms energy: -174.607205 where: bonds (distance) C4'-P energy: -37.428 bonds (distance) P-C4' energy: -37.754 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -19.734 tors. eta vs tors. theta energy: -27.833 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: 5, replica: 2 ===================================== Write number: 5 Temperature: 1.100000 Total energy: -340.468678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.468678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.468678 (E_RNA) where: Base-Base interactions energy: -152.026 where: short stacking energy: -108.183 Base-Backbone interact. energy: -0.770 local terms energy: -187.672811 where: bonds (distance) C4'-P energy: -46.979 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -44.125 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -25.828 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: 7 ===================================== Write number: 5 Temperature: 1.150000 Total energy: -371.135717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.135717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.135717 (E_RNA) where: Base-Base interactions energy: -199.484 where: short stacking energy: -114.136 Base-Backbone interact. energy: -0.707 local terms energy: -170.944747 where: bonds (distance) C4'-P energy: -44.001 bonds (distance) P-C4' energy: -39.392 flat angles C4'-P-C4' energy: -32.127 flat angles P-C4'-P energy: -27.807 tors. eta vs tors. theta energy: -27.618 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: 7, replica: 5 ===================================== Write number: 5 Temperature: 1.200000 Total energy: -283.325123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.325123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.325123 (E_RNA) where: Base-Base interactions energy: -122.050 where: short stacking energy: -95.023 Base-Backbone interact. energy: -0.319 local terms energy: -160.956216 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -43.071 flat angles P-C4'-P energy: -26.617 tors. eta vs tors. theta energy: -11.685 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: 8, replica: 10 ===================================== Write number: 5 Temperature: 1.250000 Total energy: -367.747944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.747944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.747944 (E_RNA) where: Base-Base interactions energy: -194.345 where: short stacking energy: -92.538 Base-Backbone interact. energy: 0.190 local terms energy: -173.592757 where: bonds (distance) C4'-P energy: -49.554 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -39.894 flat angles P-C4'-P energy: -17.295 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: 8 ===================================== Write number: 5 Temperature: 1.300000 Total energy: -200.741992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.741992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.741992 (E_RNA) where: Base-Base interactions energy: -75.490 where: short stacking energy: -72.600 Base-Backbone interact. energy: -0.102 local terms energy: -125.150102 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -36.190 flat angles C4'-P-C4' energy: -30.253 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -0.749 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: 10, replica: 9 ===================================== Write number: 5 Temperature: 1.350000 Total energy: -279.286940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.286940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.286940 (E_RNA) where: Base-Base interactions energy: -153.574 where: short stacking energy: -74.729 Base-Backbone interact. energy: 1.552 local terms energy: -127.264858 where: bonds (distance) C4'-P energy: -29.930 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -36.529 flat angles P-C4'-P energy: -18.253 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: 1, replica: 4 ===================================== Write number: 6 Temperature: 0.900000 Total energy: -622.944339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.944339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.944339 (E_RNA) where: Base-Base interactions energy: -401.193 where: short stacking energy: -171.335 Base-Backbone interact. energy: -1.789 local terms energy: -219.962781 where: bonds (distance) C4'-P energy: -43.729 bonds (distance) P-C4' energy: -47.958 flat angles C4'-P-C4' energy: -54.499 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -43.949 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: 2, replica: 3 ===================================== Write number: 6 Temperature: 0.950000 Total energy: -522.035845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.035845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.035845 (E_RNA) where: Base-Base interactions energy: -316.236 where: short stacking energy: -160.293 Base-Backbone interact. energy: -0.612 local terms energy: -205.187276 where: bonds (distance) C4'-P energy: -47.761 bonds (distance) P-C4' energy: -44.784 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -21.617 tors. eta vs tors. theta energy: -39.848 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: 6 ===================================== Write number: 6 Temperature: 1.000000 Total energy: -466.572248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.572248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.572248 (E_RNA) where: Base-Base interactions energy: -277.080 where: short stacking energy: -137.004 Base-Backbone interact. energy: -0.803 local terms energy: -188.689620 where: bonds (distance) C4'-P energy: -44.399 bonds (distance) P-C4' energy: -39.925 flat angles C4'-P-C4' energy: -48.991 flat angles P-C4'-P energy: -25.231 tors. eta vs tors. theta energy: -30.144 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: 4, replica: 1 ===================================== Write number: 6 Temperature: 1.050000 Total energy: -380.263162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.263162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.263162 (E_RNA) where: Base-Base interactions energy: -201.966 where: short stacking energy: -122.714 Base-Backbone interact. energy: 1.824 local terms energy: -180.121152 where: bonds (distance) C4'-P energy: -39.851 bonds (distance) P-C4' energy: -41.962 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -32.268 tors. eta vs tors. theta energy: -23.888 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: 5, replica: 7 ===================================== Write number: 6 Temperature: 1.100000 Total energy: -421.612383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.612383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.612383 (E_RNA) where: Base-Base interactions energy: -241.775 where: short stacking energy: -133.456 Base-Backbone interact. energy: -1.693 local terms energy: -178.144805 where: bonds (distance) C4'-P energy: -39.457 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -43.733 flat angles P-C4'-P energy: -23.692 tors. eta vs tors. theta energy: -26.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 6 Temperature: 1.150000 Total energy: -301.554849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.554849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.554849 (E_RNA) where: Base-Base interactions energy: -149.343 where: short stacking energy: -97.739 Base-Backbone interact. energy: 0.109 local terms energy: -152.321258 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -40.564 flat angles C4'-P-C4' energy: -35.627 flat angles P-C4'-P energy: -24.062 tors. eta vs tors. theta energy: -16.537 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: 7, replica: 10 ===================================== Write number: 6 Temperature: 1.200000 Total energy: -412.650542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.650542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.650542 (E_RNA) where: Base-Base interactions energy: -255.245 where: short stacking energy: -123.250 Base-Backbone interact. energy: -0.490 local terms energy: -156.915017 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -32.991 flat angles C4'-P-C4' energy: -40.577 flat angles P-C4'-P energy: -28.157 tors. eta vs tors. theta energy: -19.445 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: 5 ===================================== Write number: 6 Temperature: 1.250000 Total energy: -313.373428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.373428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.373428 (E_RNA) where: Base-Base interactions energy: -179.583 where: short stacking energy: -97.423 Base-Backbone interact. energy: 0.109 local terms energy: -133.899015 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -30.465 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -3.767 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: 9 ===================================== Write number: 6 Temperature: 1.300000 Total energy: -336.218684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.218684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.218684 (E_RNA) where: Base-Base interactions energy: -178.140 where: short stacking energy: -107.809 Base-Backbone interact. energy: -1.022 local terms energy: -157.056433 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -41.341 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -21.652 tors. eta vs tors. theta energy: -14.775 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: 10, replica: 8 ===================================== Write number: 6 Temperature: 1.350000 Total energy: -202.516530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.516530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.516530 (E_RNA) where: Base-Base interactions energy: -80.858 where: short stacking energy: -67.135 Base-Backbone interact. energy: 3.472 local terms energy: -125.131027 where: bonds (distance) C4'-P energy: -28.729 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -33.237 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: 3.556 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: 4 ===================================== Write number: 7 Temperature: 0.900000 Total energy: -631.510407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.510407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.510407 (E_RNA) where: Base-Base interactions energy: -404.858 where: short stacking energy: -202.832 Base-Backbone interact. energy: 0.658 local terms energy: -227.310486 where: bonds (distance) C4'-P energy: -45.338 bonds (distance) P-C4' energy: -48.423 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -52.480 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: 3 ===================================== Write number: 7 Temperature: 0.950000 Total energy: -591.795725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.795725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.795725 (E_RNA) where: Base-Base interactions energy: -372.294 where: short stacking energy: -185.934 Base-Backbone interact. energy: -1.184 local terms energy: -218.317848 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -52.798 flat angles P-C4'-P energy: -19.483 tors. eta vs tors. theta energy: -48.276 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: 3, replica: 6 ===================================== Write number: 7 Temperature: 1.000000 Total energy: -489.755832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.755832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.755832 (E_RNA) where: Base-Base interactions energy: -288.690 where: short stacking energy: -149.273 Base-Backbone interact. energy: -1.591 local terms energy: -199.475237 where: bonds (distance) C4'-P energy: -43.439 bonds (distance) P-C4' energy: -50.166 flat angles C4'-P-C4' energy: -46.309 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -36.359 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: 4, replica: 7 ===================================== Write number: 7 Temperature: 1.050000 Total energy: -468.073085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.073085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.073085 (E_RNA) where: Base-Base interactions energy: -274.499 where: short stacking energy: -170.490 Base-Backbone interact. energy: -0.963 local terms energy: -192.611285 where: bonds (distance) C4'-P energy: -43.599 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -44.517 flat angles P-C4'-P energy: -20.729 tors. eta vs tors. theta energy: -38.648 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: 1 ===================================== Write number: 7 Temperature: 1.100000 Total energy: -424.968351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.968351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.968351 (E_RNA) where: Base-Base interactions energy: -239.813 where: short stacking energy: -132.475 Base-Backbone interact. energy: -1.202 local terms energy: -183.953393 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -38.645 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -36.117 tors. eta vs tors. theta energy: -26.007 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: 6, replica: 10 ===================================== Write number: 7 Temperature: 1.150000 Total energy: -430.719233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.719233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.719233 (E_RNA) where: Base-Base interactions energy: -254.995 where: short stacking energy: -144.959 Base-Backbone interact. energy: 1.071 local terms energy: -176.794463 where: bonds (distance) C4'-P energy: -25.433 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -45.220 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -40.101 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: 7, replica: 2 ===================================== Write number: 7 Temperature: 1.200000 Total energy: -303.814281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.814281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.814281 (E_RNA) where: Base-Base interactions energy: -160.629 where: short stacking energy: -72.504 Base-Backbone interact. energy: -0.410 local terms energy: -142.775245 where: bonds (distance) C4'-P energy: -31.095 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -4.596 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: 8, replica: 9 ===================================== Write number: 7 Temperature: 1.250000 Total energy: -312.231617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.231617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.231617 (E_RNA) where: Base-Base interactions energy: -174.736 where: short stacking energy: -88.628 Base-Backbone interact. energy: 0.882 local terms energy: -138.377742 where: bonds (distance) C4'-P energy: -28.078 bonds (distance) P-C4' energy: -47.674 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -13.854 tors. eta vs tors. theta energy: -11.118 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: 5 ===================================== Write number: 7 Temperature: 1.300000 Total energy: -262.674764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.674764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.674764 (E_RNA) where: Base-Base interactions energy: -119.692 where: short stacking energy: -70.572 Base-Backbone interact. energy: -0.722 local terms energy: -142.260621 where: bonds (distance) C4'-P energy: -39.814 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -18.807 tors. eta vs tors. theta energy: -4.502 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: 10, replica: 8 ===================================== Write number: 7 Temperature: 1.350000 Total energy: -195.349525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.349525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.349525 (E_RNA) where: Base-Base interactions energy: -77.460 where: short stacking energy: -43.221 Base-Backbone interact. energy: -0.973 local terms energy: -116.916706 where: bonds (distance) C4'-P energy: -40.868 bonds (distance) P-C4' energy: -33.866 flat angles C4'-P-C4' energy: -29.749 flat angles P-C4'-P energy: -15.486 tors. eta vs tors. theta energy: 3.053 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: 1, replica: 4 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -655.283986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.283986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.283986 (E_RNA) where: Base-Base interactions energy: -423.794 where: short stacking energy: -220.689 Base-Backbone interact. energy: -1.079 local terms energy: -230.410777 where: bonds (distance) C4'-P energy: -46.730 bonds (distance) P-C4' energy: -48.902 flat angles C4'-P-C4' energy: -44.132 flat angles P-C4'-P energy: -33.551 tors. eta vs tors. theta energy: -57.095 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: 2, replica: 3 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -605.086035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.086035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.086035 (E_RNA) where: Base-Base interactions energy: -388.783 where: short stacking energy: -196.869 Base-Backbone interact. energy: 0.169 local terms energy: -216.471158 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -50.657 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: 3, replica: 6 ===================================== Write number: 8 Temperature: 1.000000 Total energy: -519.700243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.700243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.700243 (E_RNA) where: Base-Base interactions energy: -318.795 where: short stacking energy: -155.734 Base-Backbone interact. energy: 0.074 local terms energy: -200.979101 where: bonds (distance) C4'-P energy: -44.981 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -56.679 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -37.416 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: 4, replica: 7 ===================================== Write number: 8 Temperature: 1.050000 Total energy: -470.080733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.080733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.080733 (E_RNA) where: Base-Base interactions energy: -273.140 where: short stacking energy: -169.014 Base-Backbone interact. energy: -0.804 local terms energy: -196.136895 where: bonds (distance) C4'-P energy: -39.141 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -53.483 flat angles P-C4'-P energy: -13.076 tors. eta vs tors. theta energy: -42.371 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: 5, replica: 10 ===================================== Write number: 8 Temperature: 1.100000 Total energy: -448.844301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.844301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.844301 (E_RNA) where: Base-Base interactions energy: -280.650 where: short stacking energy: -141.992 Base-Backbone interact. energy: 1.043 local terms energy: -169.236689 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -42.620 flat angles P-C4'-P energy: -19.977 tors. eta vs tors. theta energy: -35.798 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: 1 ===================================== Write number: 8 Temperature: 1.150000 Total energy: -425.996089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.996089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.996089 (E_RNA) where: Base-Base interactions energy: -239.154 where: short stacking energy: -137.690 Base-Backbone interact. energy: 0.762 local terms energy: -187.604212 where: bonds (distance) C4'-P energy: -41.158 bonds (distance) P-C4' energy: -30.805 flat angles C4'-P-C4' energy: -44.755 flat angles P-C4'-P energy: -31.490 tors. eta vs tors. theta energy: -39.396 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: 7, replica: 9 ===================================== Write number: 8 Temperature: 1.200000 Total energy: -354.911253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.911253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.911253 (E_RNA) where: Base-Base interactions energy: -203.548 where: short stacking energy: -119.170 Base-Backbone interact. energy: 1.580 local terms energy: -152.942978 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -42.504 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -14.334 tors. eta vs tors. theta energy: -17.094 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: 8, replica: 2 ===================================== Write number: 8 Temperature: 1.250000 Total energy: -271.279988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.279988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.279988 (E_RNA) where: Base-Base interactions energy: -125.333 where: short stacking energy: -92.576 Base-Backbone interact. energy: -1.533 local terms energy: -144.413987 where: bonds (distance) C4'-P energy: -34.163 bonds (distance) P-C4' energy: -43.867 flat angles C4'-P-C4' energy: -31.998 flat angles P-C4'-P energy: -25.674 tors. eta vs tors. theta energy: -8.712 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: 9, replica: 8 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -213.778447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.778447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.778447 (E_RNA) where: Base-Base interactions energy: -76.685 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.549 local terms energy: -136.544752 where: bonds (distance) C4'-P energy: -43.559 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -35.494 flat angles P-C4'-P energy: -15.949 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: 10, replica: 5 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -235.619953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.619953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.619953 (E_RNA) where: Base-Base interactions energy: -123.487 where: short stacking energy: -77.130 Base-Backbone interact. energy: 3.325 local terms energy: -115.458408 where: bonds (distance) C4'-P energy: -37.460 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -13.480 tors. eta vs tors. theta energy: 4.375 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: 1, replica: 4 ===================================== Write number: 9 Temperature: 0.900000 Total energy: -671.549209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.549209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.549209 (E_RNA) where: Base-Base interactions energy: -428.971 where: short stacking energy: -212.844 Base-Backbone interact. energy: -0.542 local terms energy: -242.036604 where: bonds (distance) C4'-P energy: -42.417 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -49.155 flat angles P-C4'-P energy: -33.807 tors. eta vs tors. theta energy: -67.138 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: 2, replica: 3 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -579.840991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.840991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.840991 (E_RNA) where: Base-Base interactions energy: -358.840 where: short stacking energy: -198.256 Base-Backbone interact. energy: -0.105 local terms energy: -220.895894 where: bonds (distance) C4'-P energy: -33.366 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -53.407 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -57.734 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: 6 ===================================== Write number: 9 Temperature: 1.000000 Total energy: -553.417647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.417647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.417647 (E_RNA) where: Base-Base interactions energy: -345.212 where: short stacking energy: -165.542 Base-Backbone interact. energy: -0.444 local terms energy: -207.761537 where: bonds (distance) C4'-P energy: -39.406 bonds (distance) P-C4' energy: -42.806 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -41.308 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: 4, replica: 10 ===================================== Write number: 9 Temperature: 1.050000 Total energy: -535.841319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.841319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.841319 (E_RNA) where: Base-Base interactions energy: -334.390 where: short stacking energy: -165.690 Base-Backbone interact. energy: 0.495 local terms energy: -201.946891 where: bonds (distance) C4'-P energy: -37.905 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -44.199 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: 5, replica: 7 ===================================== Write number: 9 Temperature: 1.100000 Total energy: -500.823107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.823107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.823107 (E_RNA) where: Base-Base interactions energy: -317.544 where: short stacking energy: -151.232 Base-Backbone interact. energy: -0.480 local terms energy: -182.799615 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -25.106 tors. eta vs tors. theta energy: -34.915 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: 9 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -363.178276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.178276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.178276 (E_RNA) where: Base-Base interactions energy: -185.378 where: short stacking energy: -105.150 Base-Backbone interact. energy: 0.194 local terms energy: -177.994779 where: bonds (distance) C4'-P energy: -39.779 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -44.217 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -18.048 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: 1 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -362.905184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.905184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.905184 (E_RNA) where: Base-Base interactions energy: -195.540 where: short stacking energy: -91.050 Base-Backbone interact. energy: -1.043 local terms energy: -166.322700 where: bonds (distance) C4'-P energy: -41.287 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -43.165 flat angles P-C4'-P energy: -24.822 tors. eta vs tors. theta energy: -18.574 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: 8, replica: 2 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -254.698870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.698870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.698870 (E_RNA) where: Base-Base interactions energy: -112.810 where: short stacking energy: -56.216 Base-Backbone interact. energy: -0.871 local terms energy: -141.018077 where: bonds (distance) C4'-P energy: -37.691 bonds (distance) P-C4' energy: -39.780 flat angles C4'-P-C4' energy: -40.428 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: 0.143 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: 8 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -215.152112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.152112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.152112 (E_RNA) where: Base-Base interactions energy: -80.465 where: short stacking energy: -62.675 Base-Backbone interact. energy: 1.701 local terms energy: -136.388180 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -22.915 tors. eta vs tors. theta energy: 2.879 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: 10, replica: 5 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -233.431861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.431861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.431861 (E_RNA) where: Base-Base interactions energy: -96.216 where: short stacking energy: -63.598 Base-Backbone interact. energy: -1.931 local terms energy: -135.285367 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -32.971 flat angles P-C4'-P energy: -21.622 tors. eta vs tors. theta energy: -5.452 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: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -691.349325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.349325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.349325 (E_RNA) where: Base-Base interactions energy: -448.778 where: short stacking energy: -196.132 Base-Backbone interact. energy: 0.216 local terms energy: -242.787652 where: bonds (distance) C4'-P energy: -51.361 bonds (distance) P-C4' energy: -47.785 flat angles C4'-P-C4' energy: -51.138 flat angles P-C4'-P energy: -37.662 tors. eta vs tors. theta energy: -54.842 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: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -592.951105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.951105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.951105 (E_RNA) where: Base-Base interactions energy: -360.850 where: short stacking energy: -191.363 Base-Backbone interact. energy: -0.390 local terms energy: -231.711181 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -45.718 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -38.745 tors. eta vs tors. theta energy: -62.858 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: 6 ===================================== Write number: 10 Temperature: 1.000000 Total energy: -551.571168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.571168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.571168 (E_RNA) where: Base-Base interactions energy: -356.396 where: short stacking energy: -170.061 Base-Backbone interact. energy: -0.629 local terms energy: -194.546225 where: bonds (distance) C4'-P energy: -47.860 bonds (distance) P-C4' energy: -40.165 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -24.499 tors. eta vs tors. theta energy: -43.109 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: 10 ===================================== Write number: 10 Temperature: 1.050000 Total energy: -559.637413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.637413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.637413 (E_RNA) where: Base-Base interactions energy: -358.432 where: short stacking energy: -162.166 Base-Backbone interact. energy: -1.371 local terms energy: -199.833527 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -36.334 flat angles C4'-P-C4' energy: -47.415 flat angles P-C4'-P energy: -32.938 tors. eta vs tors. theta energy: -40.715 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: 5, replica: 7 ===================================== Write number: 10 Temperature: 1.100000 Total energy: -520.913755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.913755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.913755 (E_RNA) where: Base-Base interactions energy: -330.162 where: short stacking energy: -148.032 Base-Backbone interact. energy: -0.332 local terms energy: -190.420413 where: bonds (distance) C4'-P energy: -35.620 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -31.457 tors. eta vs tors. theta energy: -35.241 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: 6, replica: 9 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -473.635565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.635565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.635565 (E_RNA) where: Base-Base interactions energy: -300.245 where: short stacking energy: -135.139 Base-Backbone interact. energy: -0.653 local terms energy: -172.737440 where: bonds (distance) C4'-P energy: -41.774 bonds (distance) P-C4' energy: -35.723 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -27.961 tors. eta vs tors. theta energy: -28.124 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: 7, replica: 1 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -352.171842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.171842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.171842 (E_RNA) where: Base-Base interactions energy: -193.475 where: short stacking energy: -105.226 Base-Backbone interact. energy: -0.238 local terms energy: -158.458945 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -43.022 flat angles C4'-P-C4' energy: -45.327 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -13.722 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: 10 Temperature: 1.250000 Total energy: -292.496195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.496195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.496195 (E_RNA) where: Base-Base interactions energy: -151.323 where: short stacking energy: -99.772 Base-Backbone interact. energy: -0.238 local terms energy: -140.935359 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -40.825 flat angles C4'-P-C4' energy: -35.417 flat angles P-C4'-P energy: -19.751 tors. eta vs tors. theta energy: -2.811 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: 5 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -235.276442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.276442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.276442 (E_RNA) where: Base-Base interactions energy: -88.359 where: short stacking energy: -73.199 Base-Backbone interact. energy: -0.060 local terms energy: -146.857424 where: bonds (distance) C4'-P energy: -43.778 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -27.477 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -5.509 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: 10, replica: 8 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -219.800755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.800755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.800755 (E_RNA) where: Base-Base interactions energy: -86.416 where: short stacking energy: -60.997 Base-Backbone interact. energy: 1.432 local terms energy: -134.816833 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -27.504 flat angles P-C4'-P energy: -25.533 tors. eta vs tors. theta energy: 4.826 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: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -701.258614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.258614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.258614 (E_RNA) where: Base-Base interactions energy: -460.563 where: short stacking energy: -216.229 Base-Backbone interact. energy: -0.456 local terms energy: -240.239106 where: bonds (distance) C4'-P energy: -49.202 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -43.302 flat angles P-C4'-P energy: -34.217 tors. eta vs tors. theta energy: -66.688 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -590.821976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.821976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.821976 (E_RNA) where: Base-Base interactions energy: -366.027 where: short stacking energy: -198.357 Base-Backbone interact. energy: -1.113 local terms energy: -223.682189 where: bonds (distance) C4'-P energy: -42.261 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -32.060 tors. eta vs tors. theta energy: -55.601 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: 3, replica: 6 ===================================== Write number: 11 Temperature: 1.000000 Total energy: -529.980014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.980014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.980014 (E_RNA) where: Base-Base interactions energy: -324.450 where: short stacking energy: -168.972 Base-Backbone interact. energy: -0.449 local terms energy: -205.080203 where: bonds (distance) C4'-P energy: -38.774 bonds (distance) P-C4' energy: -50.921 flat angles C4'-P-C4' energy: -47.626 flat angles P-C4'-P energy: -28.510 tors. eta vs tors. theta energy: -39.249 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: 4, replica: 10 ===================================== Write number: 11 Temperature: 1.050000 Total energy: -598.501079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.501079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.501079 (E_RNA) where: Base-Base interactions energy: -377.172 where: short stacking energy: -173.052 Base-Backbone interact. energy: -1.576 local terms energy: -219.753511 where: bonds (distance) C4'-P energy: -46.815 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -52.301 flat angles P-C4'-P energy: -25.825 tors. eta vs tors. theta energy: -50.337 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: 5, replica: 7 ===================================== Write number: 11 Temperature: 1.100000 Total energy: -477.907733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.907733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.907733 (E_RNA) where: Base-Base interactions energy: -306.612 where: short stacking energy: -146.410 Base-Backbone interact. energy: -1.580 local terms energy: -169.715877 where: bonds (distance) C4'-P energy: -39.170 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -36.018 flat angles P-C4'-P energy: -23.727 tors. eta vs tors. theta energy: -29.559 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: 9 ===================================== Write number: 11 Temperature: 1.150000 Total energy: -493.749177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.749177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.749177 (E_RNA) where: Base-Base interactions energy: -318.640 where: short stacking energy: -151.390 Base-Backbone interact. energy: -0.775 local terms energy: -174.334641 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -39.327 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -23.956 tors. eta vs tors. theta energy: -26.435 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -328.590155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.590155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.590155 (E_RNA) where: Base-Base interactions energy: -170.412 where: short stacking energy: -115.988 Base-Backbone interact. energy: 2.091 local terms energy: -160.268371 where: bonds (distance) C4'-P energy: -36.082 bonds (distance) P-C4' energy: -38.275 flat angles C4'-P-C4' energy: -32.743 flat angles P-C4'-P energy: -30.877 tors. eta vs tors. theta energy: -22.291 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: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -257.442632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.442632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.442632 (E_RNA) where: Base-Base interactions energy: -133.320 where: short stacking energy: -81.047 Base-Backbone interact. energy: 0.137 local terms energy: -124.259724 where: bonds (distance) C4'-P energy: -37.572 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -30.876 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -2.159 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: 9, replica: 2 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -231.968748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.968748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.968748 (E_RNA) where: Base-Base interactions energy: -84.890 where: short stacking energy: -78.726 Base-Backbone interact. energy: -2.455 local terms energy: -144.624469 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -32.140 flat angles P-C4'-P energy: -22.562 tors. eta vs tors. theta energy: -8.504 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: 8 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -208.997194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.997194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.997194 (E_RNA) where: Base-Base interactions energy: -82.538 where: short stacking energy: -68.885 Base-Backbone interact. energy: 5.176 local terms energy: -131.635169 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -27.197 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -8.767 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: 1, replica: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -702.246212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.246212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.246212 (E_RNA) where: Base-Base interactions energy: -464.207 where: short stacking energy: -224.246 Base-Backbone interact. energy: -2.561 local terms energy: -235.478976 where: bonds (distance) C4'-P energy: -36.378 bonds (distance) P-C4' energy: -48.646 flat angles C4'-P-C4' energy: -54.158 flat angles P-C4'-P energy: -29.278 tors. eta vs tors. theta energy: -67.020 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: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -596.781012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.781012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.781012 (E_RNA) where: Base-Base interactions energy: -389.866 where: short stacking energy: -190.867 Base-Backbone interact. energy: -0.066 local terms energy: -206.848709 where: bonds (distance) C4'-P energy: -43.946 bonds (distance) P-C4' energy: -36.240 flat angles C4'-P-C4' energy: -47.082 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -53.683 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: 3, replica: 10 ===================================== Write number: 12 Temperature: 1.000000 Total energy: -611.640441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.640441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.640441 (E_RNA) where: Base-Base interactions energy: -391.132 where: short stacking energy: -190.633 Base-Backbone interact. energy: -0.500 local terms energy: -220.009215 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -49.418 flat angles P-C4'-P energy: -29.463 tors. eta vs tors. theta energy: -53.550 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: 4, replica: 6 ===================================== Write number: 12 Temperature: 1.050000 Total energy: -501.916884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.916884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.916884 (E_RNA) where: Base-Base interactions energy: -326.820 where: short stacking energy: -140.995 Base-Backbone interact. energy: -0.584 local terms energy: -174.512507 where: bonds (distance) C4'-P energy: -33.896 bonds (distance) P-C4' energy: -46.148 flat angles C4'-P-C4' energy: -41.207 flat angles P-C4'-P energy: -26.600 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: 5, replica: 9 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -517.780653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.780653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.780653 (E_RNA) where: Base-Base interactions energy: -328.553 where: short stacking energy: -154.540 Base-Backbone interact. energy: -0.665 local terms energy: -188.562043 where: bonds (distance) C4'-P energy: -34.300 bonds (distance) P-C4' energy: -46.257 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -38.835 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: 6, replica: 7 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -467.527993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.527993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.527993 (E_RNA) where: Base-Base interactions energy: -290.484 where: short stacking energy: -131.004 Base-Backbone interact. energy: -0.541 local terms energy: -176.502665 where: bonds (distance) C4'-P energy: -34.658 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -41.145 flat angles P-C4'-P energy: -20.466 tors. eta vs tors. theta energy: -34.649 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: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -378.391742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.391742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.391742 (E_RNA) where: Base-Base interactions energy: -212.221 where: short stacking energy: -117.231 Base-Backbone interact. energy: -1.070 local terms energy: -165.100608 where: bonds (distance) C4'-P energy: -31.061 bonds (distance) P-C4' energy: -46.948 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -23.600 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: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -257.304208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.304208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.304208 (E_RNA) where: Base-Base interactions energy: -117.093 where: short stacking energy: -66.400 Base-Backbone interact. energy: 0.689 local terms energy: -140.900968 where: bonds (distance) C4'-P energy: -31.744 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -38.270 flat angles P-C4'-P energy: -23.583 tors. eta vs tors. theta energy: -6.023 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: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -211.002353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.002353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.002353 (E_RNA) where: Base-Base interactions energy: -66.877 where: short stacking energy: -66.877 Base-Backbone interact. energy: -0.314 local terms energy: -143.811278 where: bonds (distance) C4'-P energy: -43.589 bonds (distance) P-C4' energy: -37.990 flat angles C4'-P-C4' energy: -31.829 flat angles P-C4'-P energy: -18.866 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: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -207.149470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.149470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.149470 (E_RNA) where: Base-Base interactions energy: -88.642 where: short stacking energy: -64.809 Base-Backbone interact. energy: -1.071 local terms energy: -117.436012 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -38.467 flat angles C4'-P-C4' energy: -28.263 flat angles P-C4'-P energy: -13.347 tors. eta vs tors. theta energy: 2.241 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: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -679.050102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.050102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.050102 (E_RNA) where: Base-Base interactions energy: -445.240 where: short stacking energy: -212.042 Base-Backbone interact. energy: -1.410 local terms energy: -232.400041 where: bonds (distance) C4'-P energy: -34.412 bonds (distance) P-C4' energy: -49.955 flat angles C4'-P-C4' energy: -51.147 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -63.089 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: 2, replica: 3 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -594.756581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.756581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.756581 (E_RNA) where: Base-Base interactions energy: -369.886 where: short stacking energy: -197.646 Base-Backbone interact. energy: -2.064 local terms energy: -222.806663 where: bonds (distance) C4'-P energy: -38.982 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -50.040 flat angles P-C4'-P energy: -32.452 tors. eta vs tors. theta energy: -55.709 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: 3, replica: 10 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -618.315390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.315390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.315390 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -187.858 Base-Backbone interact. energy: -0.138 local terms energy: -207.223311 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -42.758 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: -54.213 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: 9 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -551.512884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.512884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.512884 (E_RNA) where: Base-Base interactions energy: -345.740 where: short stacking energy: -161.052 Base-Backbone interact. energy: -0.140 local terms energy: -205.632822 where: bonds (distance) C4'-P energy: -48.938 bonds (distance) P-C4' energy: -41.961 flat angles C4'-P-C4' energy: -41.111 flat angles P-C4'-P energy: -34.444 tors. eta vs tors. theta energy: -39.179 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: 6 ===================================== Write number: 13 Temperature: 1.100000 Total energy: -466.474311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.474311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.474311 (E_RNA) where: Base-Base interactions energy: -289.949 where: short stacking energy: -140.105 Base-Backbone interact. energy: -1.951 local terms energy: -174.574579 where: bonds (distance) C4'-P energy: -28.822 bonds (distance) P-C4' energy: -50.943 flat angles C4'-P-C4' energy: -41.936 flat angles P-C4'-P energy: -25.067 tors. eta vs tors. theta energy: -27.807 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: 7 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -501.055704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.055704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.055704 (E_RNA) where: Base-Base interactions energy: -325.288 where: short stacking energy: -144.436 Base-Backbone interact. energy: 6.863 local terms energy: -182.630184 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -34.515 flat angles C4'-P-C4' energy: -41.817 flat angles P-C4'-P energy: -31.848 tors. eta vs tors. theta energy: -34.602 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: 1 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -344.231953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.231953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.231953 (E_RNA) where: Base-Base interactions energy: -175.329 where: short stacking energy: -88.853 Base-Backbone interact. energy: -0.470 local terms energy: -168.433757 where: bonds (distance) C4'-P energy: -43.951 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -6.306 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: 8, replica: 8 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -306.014309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.014309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.014309 (E_RNA) where: Base-Base interactions energy: -159.448 where: short stacking energy: -102.637 Base-Backbone interact. energy: -0.039 local terms energy: -146.527515 where: bonds (distance) C4'-P energy: -42.865 bonds (distance) P-C4' energy: -42.684 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -17.910 tors. eta vs tors. theta energy: -16.224 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: 5 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -229.656276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.656276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.656276 (E_RNA) where: Base-Base interactions energy: -102.451 where: short stacking energy: -65.999 Base-Backbone interact. energy: 0.793 local terms energy: -127.998918 where: bonds (distance) C4'-P energy: -36.506 bonds (distance) P-C4' energy: -44.677 flat angles C4'-P-C4' energy: -38.615 flat angles P-C4'-P energy: -14.301 tors. eta vs tors. theta energy: 6.099 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: 10, replica: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -196.110081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.110081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.110081 (E_RNA) where: Base-Base interactions energy: -54.718 where: short stacking energy: -53.011 Base-Backbone interact. energy: 0.229 local terms energy: -141.620328 where: bonds (distance) C4'-P energy: -39.243 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -36.071 flat angles P-C4'-P energy: -22.117 tors. eta vs tors. theta energy: -0.260 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: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -703.674078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.674078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.674078 (E_RNA) where: Base-Base interactions energy: -458.756 where: short stacking energy: -220.309 Base-Backbone interact. energy: -0.473 local terms energy: -244.444874 where: bonds (distance) C4'-P energy: -47.041 bonds (distance) P-C4' energy: -46.092 flat angles C4'-P-C4' energy: -50.048 flat angles P-C4'-P energy: -29.896 tors. eta vs tors. theta energy: -71.368 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: 2, replica: 3 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -649.863621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.863621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.863621 (E_RNA) where: Base-Base interactions energy: -412.247 where: short stacking energy: -215.109 Base-Backbone interact. energy: 0.029 local terms energy: -237.646003 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -51.448 flat angles C4'-P-C4' energy: -48.568 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -66.109 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: 3, replica: 10 ===================================== Write number: 14 Temperature: 1.000000 Total energy: -627.140518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.140518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.140518 (E_RNA) where: Base-Base interactions energy: -415.905 where: short stacking energy: -188.210 Base-Backbone interact. energy: 1.968 local terms energy: -213.202952 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -21.715 tors. eta vs tors. theta energy: -57.447 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: 9 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -572.317716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.317716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.317716 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -177.678 Base-Backbone interact. energy: -0.654 local terms energy: -201.102055 where: bonds (distance) C4'-P energy: -36.965 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -31.244 tors. eta vs tors. theta energy: -54.995 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: 5, replica: 7 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -544.373021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.373021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.373021 (E_RNA) where: Base-Base interactions energy: -350.023 where: short stacking energy: -162.134 Base-Backbone interact. energy: -0.339 local terms energy: -194.010371 where: bonds (distance) C4'-P energy: -41.151 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -42.745 flat angles P-C4'-P energy: -32.702 tors. eta vs tors. theta energy: -37.671 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: 6, replica: 6 ===================================== Write number: 14 Temperature: 1.150000 Total energy: -478.872886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872886 (E_RNA) where: Base-Base interactions energy: -292.597 where: short stacking energy: -137.297 Base-Backbone interact. energy: 1.111 local terms energy: -187.386844 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -32.394 tors. eta vs tors. theta energy: -31.976 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: 1 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -314.479651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.479651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.479651 (E_RNA) where: Base-Base interactions energy: -163.019 where: short stacking energy: -93.651 Base-Backbone interact. energy: -0.112 local terms energy: -151.347972 where: bonds (distance) C4'-P energy: -35.449 bonds (distance) P-C4' energy: -38.859 flat angles C4'-P-C4' energy: -38.492 flat angles P-C4'-P energy: -27.461 tors. eta vs tors. theta energy: -11.087 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: 14 Temperature: 1.250000 Total energy: -320.398071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.398071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.398071 (E_RNA) where: Base-Base interactions energy: -164.236 where: short stacking energy: -93.716 Base-Backbone interact. energy: -0.419 local terms energy: -155.743737 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -46.039 flat angles C4'-P-C4' energy: -35.259 flat angles P-C4'-P energy: -27.547 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: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -256.965431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.965431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.965431 (E_RNA) where: Base-Base interactions energy: -120.982 where: short stacking energy: -68.634 Base-Backbone interact. energy: -1.438 local terms energy: -134.545399 where: bonds (distance) C4'-P energy: -36.494 bonds (distance) P-C4' energy: -43.512 flat angles C4'-P-C4' energy: -30.556 flat angles P-C4'-P energy: -29.690 tors. eta vs tors. theta energy: 5.706 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: 10, replica: 5 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -195.671036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.671036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.671036 (E_RNA) where: Base-Base interactions energy: -67.513 where: short stacking energy: -49.073 Base-Backbone interact. energy: 0.098 local terms energy: -128.255998 where: bonds (distance) C4'-P energy: -28.502 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -36.867 flat angles P-C4'-P energy: -21.984 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: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -693.423577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.423577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.423577 (E_RNA) where: Base-Base interactions energy: -452.232 where: short stacking energy: -215.414 Base-Backbone interact. energy: -0.664 local terms energy: -240.527836 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -49.518 flat angles P-C4'-P energy: -34.543 tors. eta vs tors. theta energy: -65.959 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: 2, replica: 10 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -653.049826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.049826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.049826 (E_RNA) where: Base-Base interactions energy: -424.503 where: short stacking energy: -191.325 Base-Backbone interact. energy: -1.838 local terms energy: -226.709269 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -47.403 flat angles C4'-P-C4' energy: -49.746 flat angles P-C4'-P energy: -30.040 tors. eta vs tors. theta energy: -52.620 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: 3 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -629.910355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.910355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.910355 (E_RNA) where: Base-Base interactions energy: -393.655 where: short stacking energy: -214.591 Base-Backbone interact. energy: -0.534 local terms energy: -235.721300 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -51.695 flat angles P-C4'-P energy: -37.621 tors. eta vs tors. theta energy: -68.777 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: 4, replica: 9 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -568.950030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.950030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.950030 (E_RNA) where: Base-Base interactions energy: -359.546 where: short stacking energy: -161.104 Base-Backbone interact. energy: 0.753 local terms energy: -210.156936 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -44.694 flat angles P-C4'-P energy: -28.213 tors. eta vs tors. theta energy: -48.782 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: 5, replica: 7 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -549.212146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.212146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.212146 (E_RNA) where: Base-Base interactions energy: -359.750 where: short stacking energy: -170.481 Base-Backbone interact. energy: -1.530 local terms energy: -187.932435 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -20.166 tors. eta vs tors. theta energy: -36.251 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: 15 Temperature: 1.150000 Total energy: -484.767082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.767082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.767082 (E_RNA) where: Base-Base interactions energy: -314.562 where: short stacking energy: -138.902 Base-Backbone interact. energy: -1.748 local terms energy: -168.456641 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -30.793 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: 7, replica: 1 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -319.746658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.746658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.746658 (E_RNA) where: Base-Base interactions energy: -174.275 where: short stacking energy: -78.933 Base-Backbone interact. energy: -0.540 local terms energy: -144.931477 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -33.366 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -9.349 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: 8 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -360.534901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.534901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.534901 (E_RNA) where: Base-Base interactions energy: -201.251 where: short stacking energy: -111.124 Base-Backbone interact. energy: 0.379 local terms energy: -159.662159 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -48.857 flat angles P-C4'-P energy: -21.496 tors. eta vs tors. theta energy: -10.597 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: 9, replica: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -242.467845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.467845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.467845 (E_RNA) where: Base-Base interactions energy: -114.166 where: short stacking energy: -78.838 Base-Backbone interact. energy: -1.235 local terms energy: -127.067007 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -27.543 flat angles C4'-P-C4' energy: -30.639 flat angles P-C4'-P energy: -20.432 tors. eta vs tors. theta energy: -10.714 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: 10, replica: 5 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -206.991749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.991749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.991749 (E_RNA) where: Base-Base interactions energy: -78.875 where: short stacking energy: -58.413 Base-Backbone interact. energy: -0.996 local terms energy: -127.120855 where: bonds (distance) C4'-P energy: -32.562 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -44.476 flat angles P-C4'-P energy: -23.369 tors. eta vs tors. theta energy: 13.491 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: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -697.990677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.990677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.990677 (E_RNA) where: Base-Base interactions energy: -461.679 where: short stacking energy: -202.895 Base-Backbone interact. energy: -0.116 local terms energy: -236.196093 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -45.033 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -62.848 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: 2, replica: 10 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -627.021194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.021194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.021194 (E_RNA) where: Base-Base interactions energy: -410.954 where: short stacking energy: -182.932 Base-Backbone interact. energy: 2.120 local terms energy: -218.187489 where: bonds (distance) C4'-P energy: -49.407 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -43.487 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -49.180 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: 3, replica: 3 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -608.945887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.945887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.945887 (E_RNA) where: Base-Base interactions energy: -372.584 where: short stacking energy: -204.894 Base-Backbone interact. energy: 0.442 local terms energy: -236.803873 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -48.359 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.839 tors. eta vs tors. theta energy: -59.908 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: 4, replica: 9 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -579.446527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.446527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.446527 (E_RNA) where: Base-Base interactions energy: -379.054 where: short stacking energy: -168.826 Base-Backbone interact. energy: -0.235 local terms energy: -200.157683 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -48.611 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -25.735 tors. eta vs tors. theta energy: -36.731 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: 7 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -547.472563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.472563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.472563 (E_RNA) where: Base-Base interactions energy: -360.011 where: short stacking energy: -171.763 Base-Backbone interact. energy: -0.100 local terms energy: -187.361031 where: bonds (distance) C4'-P energy: -41.636 bonds (distance) P-C4' energy: -36.819 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -35.609 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: 6 ===================================== Write number: 16 Temperature: 1.150000 Total energy: -461.384207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.384207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.384207 (E_RNA) where: Base-Base interactions energy: -283.900 where: short stacking energy: -144.676 Base-Backbone interact. energy: -0.597 local terms energy: -176.887210 where: bonds (distance) C4'-P energy: -43.696 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -34.485 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -33.423 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: 7, replica: 8 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -427.063395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.063395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.063395 (E_RNA) where: Base-Base interactions energy: -258.105 where: short stacking energy: -135.246 Base-Backbone interact. energy: -0.557 local terms energy: -168.401618 where: bonds (distance) C4'-P energy: -36.788 bonds (distance) P-C4' energy: -46.850 flat angles C4'-P-C4' energy: -36.175 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -24.067 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: 8, replica: 1 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -343.711463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.711463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.711463 (E_RNA) where: Base-Base interactions energy: -184.534 where: short stacking energy: -102.090 Base-Backbone interact. energy: 0.041 local terms energy: -159.218720 where: bonds (distance) C4'-P energy: -42.567 bonds (distance) P-C4' energy: -41.257 flat angles C4'-P-C4' energy: -28.221 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -17.600 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: 9, replica: 2 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -268.175755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.175755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.175755 (E_RNA) where: Base-Base interactions energy: -126.611 where: short stacking energy: -78.583 Base-Backbone interact. energy: -3.202 local terms energy: -138.363213 where: bonds (distance) C4'-P energy: -37.569 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -35.425 flat angles P-C4'-P energy: -17.642 tors. eta vs tors. theta energy: -7.996 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: 10, replica: 5 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -206.161898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.161898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.161898 (E_RNA) where: Base-Base interactions energy: -83.969 where: short stacking energy: -65.089 Base-Backbone interact. energy: -0.677 local terms energy: -121.515817 where: bonds (distance) C4'-P energy: -26.870 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -37.156 flat angles P-C4'-P energy: -17.906 tors. eta vs tors. theta energy: 0.184 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: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -696.690785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.690785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.690785 (E_RNA) where: Base-Base interactions energy: -463.801 where: short stacking energy: -221.723 Base-Backbone interact. energy: -0.702 local terms energy: -232.187853 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -42.633 flat angles C4'-P-C4' energy: -48.295 flat angles P-C4'-P energy: -31.073 tors. eta vs tors. theta energy: -67.867 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: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -636.020326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.020326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.020326 (E_RNA) where: Base-Base interactions energy: -416.238 where: short stacking energy: -187.946 Base-Backbone interact. energy: -0.590 local terms energy: -219.191736 where: bonds (distance) C4'-P energy: -50.623 bonds (distance) P-C4' energy: -50.348 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -28.125 tors. eta vs tors. theta energy: -47.900 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -620.652735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.652735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.652735 (E_RNA) where: Base-Base interactions energy: -396.945 where: short stacking energy: -219.967 Base-Backbone interact. energy: -0.316 local terms energy: -223.392038 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -54.455 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: 9 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -572.977679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.977679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.977679 (E_RNA) where: Base-Base interactions energy: -368.531 where: short stacking energy: -164.712 Base-Backbone interact. energy: -1.860 local terms energy: -202.587145 where: bonds (distance) C4'-P energy: -41.773 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -42.075 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: 5, replica: 7 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -516.088270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.088270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.088270 (E_RNA) where: Base-Base interactions energy: -337.840 where: short stacking energy: -155.924 Base-Backbone interact. energy: -1.087 local terms energy: -177.161051 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -39.930 flat angles C4'-P-C4' energy: -40.084 flat angles P-C4'-P energy: -27.626 tors. eta vs tors. theta energy: -34.954 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: 6, replica: 6 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -491.919821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.919821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.919821 (E_RNA) where: Base-Base interactions energy: -330.765 where: short stacking energy: -129.504 Base-Backbone interact. energy: -2.327 local terms energy: -158.827688 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -34.451 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -21.686 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: 7, replica: 8 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -380.447679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.447679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.447679 (E_RNA) where: Base-Base interactions energy: -221.424 where: short stacking energy: -121.378 Base-Backbone interact. energy: -2.050 local terms energy: -156.973629 where: bonds (distance) C4'-P energy: -38.368 bonds (distance) P-C4' energy: -34.066 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -25.416 tors. eta vs tors. theta energy: -17.545 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: 2 ===================================== Write number: 17 Temperature: 1.250000 Total energy: -290.615231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.615231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.615231 (E_RNA) where: Base-Base interactions energy: -128.748 where: short stacking energy: -91.953 Base-Backbone interact. energy: -1.040 local terms energy: -160.827597 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -39.052 flat angles P-C4'-P energy: -19.878 tors. eta vs tors. theta energy: -15.339 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: 9, replica: 1 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -295.638949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.638949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.638949 (E_RNA) where: Base-Base interactions energy: -162.802 where: short stacking energy: -90.396 Base-Backbone interact. energy: 2.381 local terms energy: -135.218506 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -33.149 flat angles P-C4'-P energy: -14.421 tors. eta vs tors. theta energy: -7.803 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: 10, replica: 5 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -200.794598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.794598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.794598 (E_RNA) where: Base-Base interactions energy: -87.194 where: short stacking energy: -69.820 Base-Backbone interact. energy: -0.874 local terms energy: -112.726466 where: bonds (distance) C4'-P energy: -45.349 bonds (distance) P-C4' energy: -33.432 flat angles C4'-P-C4' energy: -28.800 flat angles P-C4'-P energy: -16.864 tors. eta vs tors. theta energy: 11.719 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: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -708.036426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.036426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.036426 (E_RNA) where: Base-Base interactions energy: -470.458 where: short stacking energy: -217.297 Base-Backbone interact. energy: -0.258 local terms energy: -237.320580 where: bonds (distance) C4'-P energy: -47.122 bonds (distance) P-C4' energy: -48.230 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -31.377 tors. eta vs tors. theta energy: -57.935 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: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -654.222164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.222164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.222164 (E_RNA) where: Base-Base interactions energy: -436.587 where: short stacking energy: -208.935 Base-Backbone interact. energy: 0.896 local terms energy: -218.531625 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -38.558 flat angles C4'-P-C4' energy: -47.953 flat angles P-C4'-P energy: -35.739 tors. eta vs tors. theta energy: -51.532 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: 3, replica: 3 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -612.296964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.296964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.296964 (E_RNA) where: Base-Base interactions energy: -379.854 where: short stacking energy: -202.108 Base-Backbone interact. energy: -0.327 local terms energy: -232.115866 where: bonds (distance) C4'-P energy: -48.364 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -49.191 flat angles P-C4'-P energy: -31.994 tors. eta vs tors. theta energy: -56.327 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: 9 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -595.245618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.245618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.245618 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -171.382 Base-Backbone interact. energy: 3.170 local terms energy: -206.718562 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -47.635 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: 5, replica: 6 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -556.480256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.480256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.480256 (E_RNA) where: Base-Base interactions energy: -381.020 where: short stacking energy: -164.103 Base-Backbone interact. energy: 0.692 local terms energy: -176.151565 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -43.809 flat angles C4'-P-C4' energy: -43.379 flat angles P-C4'-P energy: -21.712 tors. eta vs tors. theta energy: -32.660 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: 6, replica: 7 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -517.308771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.308771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.308771 (E_RNA) where: Base-Base interactions energy: -322.809 where: short stacking energy: -154.111 Base-Backbone interact. energy: -0.523 local terms energy: -193.977118 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -48.439 flat angles C4'-P-C4' energy: -34.623 flat angles P-C4'-P energy: -31.478 tors. eta vs tors. theta energy: -34.256 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: 8 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -359.907621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.907621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.907621 (E_RNA) where: Base-Base interactions energy: -209.914 where: short stacking energy: -118.167 Base-Backbone interact. energy: -1.786 local terms energy: -148.207489 where: bonds (distance) C4'-P energy: -31.013 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -22.142 tors. eta vs tors. theta energy: -14.129 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: 8, replica: 2 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -307.596132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.596132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.596132 (E_RNA) where: Base-Base interactions energy: -173.531 where: short stacking energy: -82.591 Base-Backbone interact. energy: -0.658 local terms energy: -133.408010 where: bonds (distance) C4'-P energy: -44.365 bonds (distance) P-C4' energy: -39.051 flat angles C4'-P-C4' energy: -18.222 flat angles P-C4'-P energy: -26.885 tors. eta vs tors. theta energy: -4.886 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: 9, replica: 1 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -302.719448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.719448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.719448 (E_RNA) where: Base-Base interactions energy: -154.371 where: short stacking energy: -74.944 Base-Backbone interact. energy: -1.259 local terms energy: -147.088606 where: bonds (distance) C4'-P energy: -37.151 bonds (distance) P-C4' energy: -33.029 flat angles C4'-P-C4' energy: -38.578 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -8.419 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: 5 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -188.680227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.680227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.680227 (E_RNA) where: Base-Base interactions energy: -55.740 where: short stacking energy: -50.623 Base-Backbone interact. energy: -0.174 local terms energy: -132.765914 where: bonds (distance) C4'-P energy: -41.183 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -44.239 flat angles P-C4'-P energy: -10.975 tors. eta vs tors. theta energy: 4.159 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: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -701.350657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.350657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.350657 (E_RNA) where: Base-Base interactions energy: -448.451 where: short stacking energy: -201.639 Base-Backbone interact. energy: -0.181 local terms energy: -252.718738 where: bonds (distance) C4'-P energy: -50.492 bonds (distance) P-C4' energy: -48.774 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -34.190 tors. eta vs tors. theta energy: -65.169 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: 19 Temperature: 0.950000 Total energy: -666.806333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.806333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.806333 (E_RNA) where: Base-Base interactions energy: -433.846 where: short stacking energy: -202.292 Base-Backbone interact. energy: -0.155 local terms energy: -232.805339 where: bonds (distance) C4'-P energy: -40.017 bonds (distance) P-C4' energy: -53.897 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -36.259 tors. eta vs tors. theta energy: -62.009 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: 19 Temperature: 1.000000 Total energy: -587.895571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.895571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.895571 (E_RNA) where: Base-Base interactions energy: -372.833 where: short stacking energy: -186.577 Base-Backbone interact. energy: -0.614 local terms energy: -214.448640 where: bonds (distance) C4'-P energy: -41.817 bonds (distance) P-C4' energy: -42.777 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -31.159 tors. eta vs tors. theta energy: -52.984 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: 6 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -607.078154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.078154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.078154 (E_RNA) where: Base-Base interactions energy: -393.462 where: short stacking energy: -178.504 Base-Backbone interact. energy: -3.325 local terms energy: -210.291651 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -50.438 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: 5, replica: 9 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -550.534934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.534934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.534934 (E_RNA) where: Base-Base interactions energy: -359.938 where: short stacking energy: -144.977 Base-Backbone interact. energy: 0.579 local terms energy: -191.174982 where: bonds (distance) C4'-P energy: -40.926 bonds (distance) P-C4' energy: -48.227 flat angles C4'-P-C4' energy: -38.464 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -33.751 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: 6, replica: 7 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -487.645532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.645532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.645532 (E_RNA) where: Base-Base interactions energy: -324.755 where: short stacking energy: -143.037 Base-Backbone interact. energy: 4.921 local terms energy: -167.811517 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -37.701 flat angles P-C4'-P energy: -24.214 tors. eta vs tors. theta energy: -26.602 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: 8 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -355.591247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.591247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.591247 (E_RNA) where: Base-Base interactions energy: -195.916 where: short stacking energy: -108.972 Base-Backbone interact. energy: -0.808 local terms energy: -158.867789 where: bonds (distance) C4'-P energy: -49.050 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -39.296 flat angles P-C4'-P energy: -20.194 tors. eta vs tors. theta energy: -9.832 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: 2 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -333.476306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.476306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.476306 (E_RNA) where: Base-Base interactions energy: -188.418 where: short stacking energy: -94.852 Base-Backbone interact. energy: -1.972 local terms energy: -143.085504 where: bonds (distance) C4'-P energy: -29.471 bonds (distance) P-C4' energy: -35.623 flat angles C4'-P-C4' energy: -34.101 flat angles P-C4'-P energy: -27.972 tors. eta vs tors. theta energy: -15.918 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: 19 Temperature: 1.300000 Total energy: -284.990003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.990003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.990003 (E_RNA) where: Base-Base interactions energy: -159.293 where: short stacking energy: -86.298 Base-Backbone interact. energy: 0.463 local terms energy: -126.160937 where: bonds (distance) C4'-P energy: -37.040 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -29.042 flat angles P-C4'-P energy: -26.786 tors. eta vs tors. theta energy: 8.314 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: 10, replica: 5 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -196.065197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.065197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.065197 (E_RNA) where: Base-Base interactions energy: -60.318 where: short stacking energy: -60.394 Base-Backbone interact. energy: -0.163 local terms energy: -135.584040 where: bonds (distance) C4'-P energy: -42.993 bonds (distance) P-C4' energy: -41.343 flat angles C4'-P-C4' energy: -29.127 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: 5.973 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: 1, replica: 10 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -680.938108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.938108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.938108 (E_RNA) where: Base-Base interactions energy: -454.615 where: short stacking energy: -214.204 Base-Backbone interact. energy: 0.355 local terms energy: -226.678524 where: bonds (distance) C4'-P energy: -45.139 bonds (distance) P-C4' energy: -45.409 flat angles C4'-P-C4' energy: -52.294 flat angles P-C4'-P energy: -26.560 tors. eta vs tors. theta energy: -57.277 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: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -689.533446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.533446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.533446 (E_RNA) where: Base-Base interactions energy: -455.524 where: short stacking energy: -223.141 Base-Backbone interact. energy: 1.296 local terms energy: -235.305413 where: bonds (distance) C4'-P energy: -45.454 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -54.208 flat angles P-C4'-P energy: -27.578 tors. eta vs tors. theta energy: -64.694 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: 6 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -654.533710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.533710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.533710 (E_RNA) where: Base-Base interactions energy: -436.732 where: short stacking energy: -184.162 Base-Backbone interact. energy: 0.247 local terms energy: -218.047929 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -44.959 flat angles P-C4'-P energy: -26.519 tors. eta vs tors. theta energy: -52.374 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -610.949887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.949887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.949887 (E_RNA) where: Base-Base interactions energy: -371.311 where: short stacking energy: -189.940 Base-Backbone interact. energy: -0.297 local terms energy: -239.341895 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -47.345 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -33.492 tors. eta vs tors. theta energy: -58.883 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: 9 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -563.289868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.289868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.289868 (E_RNA) where: Base-Base interactions energy: -373.795 where: short stacking energy: -147.766 Base-Backbone interact. energy: -1.043 local terms energy: -188.452082 where: bonds (distance) C4'-P energy: -33.185 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -40.221 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: 6, replica: 7 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -452.142376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.142376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.142376 (E_RNA) where: Base-Base interactions energy: -263.452 where: short stacking energy: -128.140 Base-Backbone interact. energy: -1.066 local terms energy: -187.624696 where: bonds (distance) C4'-P energy: -41.858 bonds (distance) P-C4' energy: -44.754 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -35.416 tors. eta vs tors. theta energy: -22.601 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: 7, replica: 8 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -361.341514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.341514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.341514 (E_RNA) where: Base-Base interactions energy: -210.235 where: short stacking energy: -113.661 Base-Backbone interact. energy: -0.972 local terms energy: -150.135224 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -41.934 flat angles C4'-P-C4' energy: -38.557 flat angles P-C4'-P energy: -24.003 tors. eta vs tors. theta energy: -5.433 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: 8, replica: 2 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -368.218680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.218680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.218680 (E_RNA) where: Base-Base interactions energy: -204.594 where: short stacking energy: -125.660 Base-Backbone interact. energy: -0.556 local terms energy: -163.068103 where: bonds (distance) C4'-P energy: -42.559 bonds (distance) P-C4' energy: -39.529 flat angles C4'-P-C4' energy: -43.891 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -19.554 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: 9, replica: 1 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -281.741220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.741220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.741220 (E_RNA) where: Base-Base interactions energy: -140.164 where: short stacking energy: -78.347 Base-Backbone interact. energy: 0.748 local terms energy: -142.325432 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -42.915 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -1.307 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: 10, replica: 5 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -220.472148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.472148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.472148 (E_RNA) where: Base-Base interactions energy: -87.961 where: short stacking energy: -67.190 Base-Backbone interact. energy: 2.846 local terms energy: -135.356901 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -17.518 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: 1, replica: 10 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -686.113606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.113606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.113606 (E_RNA) where: Base-Base interactions energy: -456.528 where: short stacking energy: -215.848 Base-Backbone interact. energy: -0.289 local terms energy: -229.297066 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -46.582 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -32.341 tors. eta vs tors. theta energy: -59.843 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: 2, replica: 6 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -684.083979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.083979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.083979 (E_RNA) where: Base-Base interactions energy: -455.598 where: short stacking energy: -210.364 Base-Backbone interact. energy: -1.167 local terms energy: -227.318745 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -30.953 tors. eta vs tors. theta energy: -66.804 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: 4 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -669.211898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.211898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.211898 (E_RNA) where: Base-Base interactions energy: -451.958 where: short stacking energy: -215.842 Base-Backbone interact. energy: -1.666 local terms energy: -215.588148 where: bonds (distance) C4'-P energy: -31.183 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -45.790 flat angles P-C4'-P energy: -31.535 tors. eta vs tors. theta energy: -62.004 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: 9 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -603.526584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.526584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.526584 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -192.258 Base-Backbone interact. energy: -0.593 local terms energy: -191.822107 where: bonds (distance) C4'-P energy: -34.967 bonds (distance) P-C4' energy: -33.711 flat angles C4'-P-C4' energy: -48.421 flat angles P-C4'-P energy: -25.306 tors. eta vs tors. theta energy: -49.417 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: 5, replica: 3 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -537.321440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.321440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.321440 (E_RNA) where: Base-Base interactions energy: -341.767 where: short stacking energy: -178.723 Base-Backbone interact. energy: -1.128 local terms energy: -194.426313 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -42.211 flat angles C4'-P-C4' energy: -42.881 flat angles P-C4'-P energy: -24.036 tors. eta vs tors. theta energy: -47.824 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: 7 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -449.395163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.395163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.395163 (E_RNA) where: Base-Base interactions energy: -285.525 where: short stacking energy: -131.301 Base-Backbone interact. energy: -1.690 local terms energy: -162.180900 where: bonds (distance) C4'-P energy: -39.534 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -36.711 flat angles P-C4'-P energy: -22.100 tors. eta vs tors. theta energy: -22.376 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: 7, replica: 8 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -403.821685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.821685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.821685 (E_RNA) where: Base-Base interactions energy: -243.454 where: short stacking energy: -106.468 Base-Backbone interact. energy: -1.818 local terms energy: -158.549221 where: bonds (distance) C4'-P energy: -40.077 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -39.506 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -7.160 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: 2 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -369.524543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.524543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.524543 (E_RNA) where: Base-Base interactions energy: -207.718 where: short stacking energy: -114.164 Base-Backbone interact. energy: -1.515 local terms energy: -160.291516 where: bonds (distance) C4'-P energy: -43.018 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -35.999 flat angles P-C4'-P energy: -21.769 tors. eta vs tors. theta energy: -22.605 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: 1 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -275.329410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.329410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.329410 (E_RNA) where: Base-Base interactions energy: -141.797 where: short stacking energy: -80.825 Base-Backbone interact. energy: -1.070 local terms energy: -132.462403 where: bonds (distance) C4'-P energy: -35.093 bonds (distance) P-C4' energy: -39.927 flat angles C4'-P-C4' energy: -37.909 flat angles P-C4'-P energy: -16.753 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: 5 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -199.558957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.558957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.558957 (E_RNA) where: Base-Base interactions energy: -70.661 where: short stacking energy: -69.633 Base-Backbone interact. energy: -0.497 local terms energy: -128.400690 where: bonds (distance) C4'-P energy: -44.135 bonds (distance) P-C4' energy: -37.816 flat angles C4'-P-C4' energy: -38.148 flat angles P-C4'-P energy: -17.605 tors. eta vs tors. theta energy: 9.303 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: 1, replica: 10 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -693.509932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.509932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.509932 (E_RNA) where: Base-Base interactions energy: -469.024 where: short stacking energy: -215.705 Base-Backbone interact. energy: 1.088 local terms energy: -225.574346 where: bonds (distance) C4'-P energy: -42.843 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -46.629 flat angles P-C4'-P energy: -27.919 tors. eta vs tors. theta energy: -63.125 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: 6 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -685.388666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.388666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.388666 (E_RNA) where: Base-Base interactions energy: -460.756 where: short stacking energy: -210.337 Base-Backbone interact. energy: -0.908 local terms energy: -223.724388 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -47.623 flat angles P-C4'-P energy: -35.894 tors. eta vs tors. theta energy: -57.969 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: 4 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -660.477585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.477585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.477585 (E_RNA) where: Base-Base interactions energy: -447.247 where: short stacking energy: -211.314 Base-Backbone interact. energy: 0.251 local terms energy: -213.480969 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -34.598 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -56.665 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: 4, replica: 9 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -626.288114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.288114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.288114 (E_RNA) where: Base-Base interactions energy: -438.695 where: short stacking energy: -194.826 Base-Backbone interact. energy: -0.040 local terms energy: -187.552701 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -33.062 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -47.642 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: 5, replica: 3 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -540.158081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.158081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.158081 (E_RNA) where: Base-Base interactions energy: -329.992 where: short stacking energy: -172.600 Base-Backbone interact. energy: -0.601 local terms energy: -209.565619 where: bonds (distance) C4'-P energy: -47.614 bonds (distance) P-C4' energy: -41.135 flat angles C4'-P-C4' energy: -45.928 flat angles P-C4'-P energy: -30.163 tors. eta vs tors. theta energy: -44.725 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: 7 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -476.306448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.306448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.306448 (E_RNA) where: Base-Base interactions energy: -301.449 where: short stacking energy: -132.517 Base-Backbone interact. energy: 1.784 local terms energy: -176.641643 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -19.053 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: 7, replica: 2 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -368.293170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.293170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.293170 (E_RNA) where: Base-Base interactions energy: -214.785 where: short stacking energy: -111.052 Base-Backbone interact. energy: -0.694 local terms energy: -152.814742 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -43.088 flat angles C4'-P-C4' energy: -28.088 flat angles P-C4'-P energy: -18.165 tors. eta vs tors. theta energy: -20.879 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: 8, replica: 8 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -333.267560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.267560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.267560 (E_RNA) where: Base-Base interactions energy: -174.452 where: short stacking energy: -92.649 Base-Backbone interact. energy: -0.485 local terms energy: -158.329964 where: bonds (distance) C4'-P energy: -37.907 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -34.538 flat angles P-C4'-P energy: -22.359 tors. eta vs tors. theta energy: -17.455 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: 9, replica: 5 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -224.864877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.864877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.864877 (E_RNA) where: Base-Base interactions energy: -93.734 where: short stacking energy: -68.717 Base-Backbone interact. energy: 2.351 local terms energy: -133.482336 where: bonds (distance) C4'-P energy: -39.288 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -26.315 flat angles P-C4'-P energy: -15.178 tors. eta vs tors. theta energy: -7.948 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: 10, replica: 1 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -282.471860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.471860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.471860 (E_RNA) where: Base-Base interactions energy: -151.243 where: short stacking energy: -70.885 Base-Backbone interact. energy: -1.564 local terms energy: -129.665232 where: bonds (distance) C4'-P energy: -35.972 bonds (distance) P-C4' energy: -45.273 flat angles C4'-P-C4' energy: -31.407 flat angles P-C4'-P energy: -18.718 tors. eta vs tors. theta energy: 1.704 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: 1, replica: 10 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -703.248148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.248148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.248148 (E_RNA) where: Base-Base interactions energy: -460.257 where: short stacking energy: -213.600 Base-Backbone interact. energy: 1.907 local terms energy: -244.898738 where: bonds (distance) C4'-P energy: -51.223 bonds (distance) P-C4' energy: -51.849 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: -61.758 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: 6 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -676.974982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.974982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.974982 (E_RNA) where: Base-Base interactions energy: -435.040 where: short stacking energy: -199.556 Base-Backbone interact. energy: -0.596 local terms energy: -241.339599 where: bonds (distance) C4'-P energy: -47.694 bonds (distance) P-C4' energy: -45.580 flat angles C4'-P-C4' energy: -45.048 flat angles P-C4'-P energy: -39.371 tors. eta vs tors. theta energy: -63.647 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: 3, replica: 4 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -647.753309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.753309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.753309 (E_RNA) where: Base-Base interactions energy: -408.487 where: short stacking energy: -194.330 Base-Backbone interact. energy: -0.891 local terms energy: -238.375379 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -52.117 flat angles C4'-P-C4' energy: -53.867 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -60.790 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: 9 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -627.104819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.104819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.104819 (E_RNA) where: Base-Base interactions energy: -422.871 where: short stacking energy: -181.480 Base-Backbone interact. energy: -1.623 local terms energy: -202.610352 where: bonds (distance) C4'-P energy: -41.585 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -49.276 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -42.741 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: 23 Temperature: 1.100000 Total energy: -501.089842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.089842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.089842 (E_RNA) where: Base-Base interactions energy: -315.314 where: short stacking energy: -142.191 Base-Backbone interact. energy: -0.759 local terms energy: -185.015985 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -43.325 flat angles P-C4'-P energy: -18.763 tors. eta vs tors. theta energy: -44.239 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: 7 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -467.196084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.196084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.196084 (E_RNA) where: Base-Base interactions energy: -291.986 where: short stacking energy: -135.583 Base-Backbone interact. energy: -1.049 local terms energy: -174.160814 where: bonds (distance) C4'-P energy: -39.590 bonds (distance) P-C4' energy: -45.937 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -35.160 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: 7, replica: 2 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -377.293188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.293188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.293188 (E_RNA) where: Base-Base interactions energy: -219.498 where: short stacking energy: -107.977 Base-Backbone interact. energy: -1.213 local terms energy: -156.582116 where: bonds (distance) C4'-P energy: -31.514 bonds (distance) P-C4' energy: -42.059 flat angles C4'-P-C4' energy: -40.091 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -15.172 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: 23 Temperature: 1.250000 Total energy: -348.800055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.800055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.800055 (E_RNA) where: Base-Base interactions energy: -191.553 where: short stacking energy: -102.156 Base-Backbone interact. energy: -0.252 local terms energy: -156.995862 where: bonds (distance) C4'-P energy: -44.462 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -15.083 tors. eta vs tors. theta energy: -9.959 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: 5 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -214.138225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.138225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.138225 (E_RNA) where: Base-Base interactions energy: -71.936 where: short stacking energy: -60.295 Base-Backbone interact. energy: 1.166 local terms energy: -143.367985 where: bonds (distance) C4'-P energy: -40.691 bonds (distance) P-C4' energy: -47.566 flat angles C4'-P-C4' energy: -38.062 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: 2.703 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: 1 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -230.035788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.035788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.035788 (E_RNA) where: Base-Base interactions energy: -109.631 where: short stacking energy: -51.295 Base-Backbone interact. energy: -1.469 local terms energy: -118.935751 where: bonds (distance) C4'-P energy: -34.945 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -28.703 flat angles P-C4'-P energy: -12.110 tors. eta vs tors. theta energy: -4.010 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: 10 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -690.020735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.020735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.020735 (E_RNA) where: Base-Base interactions energy: -453.956 where: short stacking energy: -205.801 Base-Backbone interact. energy: -1.399 local terms energy: -234.665542 where: bonds (distance) C4'-P energy: -47.329 bonds (distance) P-C4' energy: -46.436 flat angles C4'-P-C4' energy: -47.090 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -61.674 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: 6 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -679.134710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.134710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.134710 (E_RNA) where: Base-Base interactions energy: -443.691 where: short stacking energy: -195.195 Base-Backbone interact. energy: 1.068 local terms energy: -236.512051 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -49.166 flat angles C4'-P-C4' energy: -48.828 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -60.675 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: 3, replica: 9 ===================================== Write number: 24 Temperature: 1.000000 Total energy: -683.318646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.318646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.318646 (E_RNA) where: Base-Base interactions energy: -464.911 where: short stacking energy: -199.346 Base-Backbone interact. energy: -1.330 local terms energy: -217.078008 where: bonds (distance) C4'-P energy: -40.839 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -51.130 flat angles P-C4'-P energy: -28.428 tors. eta vs tors. theta energy: -51.528 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: 4, replica: 4 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -644.618402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.618402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.618402 (E_RNA) where: Base-Base interactions energy: -417.243 where: short stacking energy: -192.495 Base-Backbone interact. energy: -2.875 local terms energy: -224.501240 where: bonds (distance) C4'-P energy: -44.737 bonds (distance) P-C4' energy: -41.949 flat angles C4'-P-C4' energy: -53.593 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -53.852 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: 3 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -505.096217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.096217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.096217 (E_RNA) where: Base-Base interactions energy: -318.666 where: short stacking energy: -182.953 Base-Backbone interact. energy: 0.049 local terms energy: -186.479303 where: bonds (distance) C4'-P energy: -40.637 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -34.335 flat angles P-C4'-P energy: -30.146 tors. eta vs tors. theta energy: -43.823 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: 6, replica: 7 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -498.811752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.811752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.811752 (E_RNA) where: Base-Base interactions energy: -327.485 where: short stacking energy: -142.097 Base-Backbone interact. energy: -0.947 local terms energy: -170.380490 where: bonds (distance) C4'-P energy: -44.348 bonds (distance) P-C4' energy: -38.007 flat angles C4'-P-C4' energy: -44.116 flat angles P-C4'-P energy: -17.978 tors. eta vs tors. theta energy: -25.932 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: 8 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -409.380327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.380327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.380327 (E_RNA) where: Base-Base interactions energy: -255.284 where: short stacking energy: -123.875 Base-Backbone interact. energy: -1.636 local terms energy: -152.460364 where: bonds (distance) C4'-P energy: -38.623 bonds (distance) P-C4' energy: -37.599 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -13.895 tors. eta vs tors. theta energy: -17.563 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: 8, replica: 2 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -357.601132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.601132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.601132 (E_RNA) where: Base-Base interactions energy: -200.690 where: short stacking energy: -111.821 Base-Backbone interact. energy: 0.699 local terms energy: -157.610539 where: bonds (distance) C4'-P energy: -35.963 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -39.343 flat angles P-C4'-P energy: -20.357 tors. eta vs tors. theta energy: -20.936 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: 1 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -216.517569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.517569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.517569 (E_RNA) where: Base-Base interactions energy: -74.673 where: short stacking energy: -71.160 Base-Backbone interact. energy: -1.261 local terms energy: -140.583627 where: bonds (distance) C4'-P energy: -37.376 bonds (distance) P-C4' energy: -44.216 flat angles C4'-P-C4' energy: -28.968 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -5.032 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: 5 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -211.598372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.598372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.598372 (E_RNA) where: Base-Base interactions energy: -77.309 where: short stacking energy: -58.295 Base-Backbone interact. energy: -0.883 local terms energy: -133.406640 where: bonds (distance) C4'-P energy: -34.958 bonds (distance) P-C4' energy: -47.705 flat angles C4'-P-C4' energy: -28.386 flat angles P-C4'-P energy: -25.435 tors. eta vs tors. theta energy: 3.078 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: 10 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -686.021540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.021540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.021540 (E_RNA) where: Base-Base interactions energy: -454.530 where: short stacking energy: -198.573 Base-Backbone interact. energy: -0.401 local terms energy: -231.090515 where: bonds (distance) C4'-P energy: -45.043 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -49.588 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -57.020 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: 2, replica: 6 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -663.907977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.907977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.907977 (E_RNA) where: Base-Base interactions energy: -424.251 where: short stacking energy: -194.684 Base-Backbone interact. energy: -0.350 local terms energy: -239.307374 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -51.627 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -41.226 tors. eta vs tors. theta energy: -57.787 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: 3, replica: 9 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -683.650201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.650201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.650201 (E_RNA) where: Base-Base interactions energy: -465.628 where: short stacking energy: -195.863 Base-Backbone interact. energy: -1.911 local terms energy: -216.111128 where: bonds (distance) C4'-P energy: -41.952 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -48.144 flat angles P-C4'-P energy: -25.137 tors. eta vs tors. theta energy: -56.015 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: 4, replica: 4 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -650.433179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.433179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.433179 (E_RNA) where: Base-Base interactions energy: -433.625 where: short stacking energy: -197.577 Base-Backbone interact. energy: -0.447 local terms energy: -216.360858 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -40.479 flat angles C4'-P-C4' energy: -45.130 flat angles P-C4'-P energy: -36.089 tors. eta vs tors. theta energy: -55.306 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: 25 Temperature: 1.100000 Total energy: -550.851904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.851904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.851904 (E_RNA) where: Base-Base interactions energy: -336.189 where: short stacking energy: -184.574 Base-Backbone interact. energy: -1.472 local terms energy: -213.191359 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -30.472 tors. eta vs tors. theta energy: -51.712 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: 7 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -519.148479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.148479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.148479 (E_RNA) where: Base-Base interactions energy: -357.723 where: short stacking energy: -140.091 Base-Backbone interact. energy: 0.950 local terms energy: -162.374952 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -15.708 tors. eta vs tors. theta energy: -26.875 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: 7, replica: 8 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -445.167564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.167564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.167564 (E_RNA) where: Base-Base interactions energy: -273.233 where: short stacking energy: -108.549 Base-Backbone interact. energy: 0.200 local terms energy: -172.134497 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -41.643 flat angles C4'-P-C4' energy: -36.896 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -24.184 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: 8, replica: 2 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -408.609099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.609099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.609099 (E_RNA) where: Base-Base interactions energy: -248.831 where: short stacking energy: -128.765 Base-Backbone interact. energy: -0.667 local terms energy: -159.111330 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -45.442 flat angles C4'-P-C4' energy: -37.330 flat angles P-C4'-P energy: -18.839 tors. eta vs tors. theta energy: -23.044 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: 9, replica: 1 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -229.396671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.396671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.396671 (E_RNA) where: Base-Base interactions energy: -114.862 where: short stacking energy: -78.361 Base-Backbone interact. energy: 0.713 local terms energy: -115.247690 where: bonds (distance) C4'-P energy: -28.409 bonds (distance) P-C4' energy: -32.129 flat angles C4'-P-C4' energy: -35.860 flat angles P-C4'-P energy: -14.396 tors. eta vs tors. theta energy: -4.454 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: 10, replica: 5 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -201.640030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.640030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.640030 (E_RNA) where: Base-Base interactions energy: -68.861 where: short stacking energy: -64.929 Base-Backbone interact. energy: -1.025 local terms energy: -131.754108 where: bonds (distance) C4'-P energy: -32.216 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -33.503 flat angles P-C4'-P energy: -24.632 tors. eta vs tors. theta energy: 3.182 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: 1, replica: 6 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -704.355357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.355357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.355357 (E_RNA) where: Base-Base interactions energy: -466.156 where: short stacking energy: -203.914 Base-Backbone interact. energy: 3.343 local terms energy: -241.542183 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -50.687 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -56.666 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: 2, replica: 10 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -671.985460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.985460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.985460 (E_RNA) where: Base-Base interactions energy: -458.108 where: short stacking energy: -193.574 Base-Backbone interact. energy: -1.342 local terms energy: -212.535570 where: bonds (distance) C4'-P energy: -42.872 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -50.377 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: 9 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -688.818188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.818188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.818188 (E_RNA) where: Base-Base interactions energy: -459.507 where: short stacking energy: -192.854 Base-Backbone interact. energy: 0.909 local terms energy: -230.219813 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -50.900 flat angles C4'-P-C4' energy: -50.748 flat angles P-C4'-P energy: -34.446 tors. eta vs tors. theta energy: -48.284 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: 26 Temperature: 1.050000 Total energy: -654.024743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.024743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.024743 (E_RNA) where: Base-Base interactions energy: -426.924 where: short stacking energy: -216.234 Base-Backbone interact. energy: -1.977 local terms energy: -225.124110 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -42.422 flat angles P-C4'-P energy: -28.527 tors. eta vs tors. theta energy: -63.381 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: 5, replica: 7 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -545.673248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.673248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.673248 (E_RNA) where: Base-Base interactions energy: -371.881 where: short stacking energy: -156.076 Base-Backbone interact. energy: -2.332 local terms energy: -171.459837 where: bonds (distance) C4'-P energy: -41.744 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -40.668 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -26.249 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: 3 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -489.860169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.860169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.860169 (E_RNA) where: Base-Base interactions energy: -303.222 where: short stacking energy: -149.698 Base-Backbone interact. energy: -0.432 local terms energy: -186.206086 where: bonds (distance) C4'-P energy: -39.018 bonds (distance) P-C4' energy: -36.644 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -42.852 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: 7, replica: 8 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -503.406709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.406709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.406709 (E_RNA) where: Base-Base interactions energy: -326.583 where: short stacking energy: -142.852 Base-Backbone interact. energy: 4.199 local terms energy: -181.022905 where: bonds (distance) C4'-P energy: -40.591 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -26.618 tors. eta vs tors. theta energy: -26.541 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: 8, replica: 2 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -418.515673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.515673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.515673 (E_RNA) where: Base-Base interactions energy: -261.544 where: short stacking energy: -127.717 Base-Backbone interact. energy: -0.213 local terms energy: -156.758597 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -25.757 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: 9, replica: 1 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -214.398938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.398938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.398938 (E_RNA) where: Base-Base interactions energy: -100.498 where: short stacking energy: -57.170 Base-Backbone interact. energy: -1.233 local terms energy: -112.668469 where: bonds (distance) C4'-P energy: -31.818 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -15.577 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: 5 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -203.101339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.101339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.101339 (E_RNA) where: Base-Base interactions energy: -59.851 where: short stacking energy: -59.626 Base-Backbone interact. energy: -0.918 local terms energy: -142.332369 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -46.557 flat angles C4'-P-C4' energy: -34.078 flat angles P-C4'-P energy: -16.467 tors. eta vs tors. theta energy: -5.695 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: 1, replica: 6 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -698.516583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.516583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.516583 (E_RNA) where: Base-Base interactions energy: -462.578 where: short stacking energy: -202.861 Base-Backbone interact. energy: -1.076 local terms energy: -234.861871 where: bonds (distance) C4'-P energy: -46.045 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -50.182 flat angles P-C4'-P energy: -32.819 tors. eta vs tors. theta energy: -57.636 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: 9 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -696.311560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.311560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.311560 (E_RNA) where: Base-Base interactions energy: -469.395 where: short stacking energy: -206.271 Base-Backbone interact. energy: -0.395 local terms energy: -226.520720 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -51.692 flat angles P-C4'-P energy: -29.185 tors. eta vs tors. theta energy: -59.962 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: 10 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -634.889221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.889221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.889221 (E_RNA) where: Base-Base interactions energy: -418.111 where: short stacking energy: -185.746 Base-Backbone interact. energy: -0.137 local terms energy: -216.641595 where: bonds (distance) C4'-P energy: -47.455 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -31.011 tors. eta vs tors. theta energy: -52.041 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: 4 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -652.257675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.257675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.257675 (E_RNA) where: Base-Base interactions energy: -431.183 where: short stacking energy: -208.963 Base-Backbone interact. energy: -0.624 local terms energy: -220.451459 where: bonds (distance) C4'-P energy: -37.689 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -49.564 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -65.026 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: 5, replica: 7 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -540.686627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.686627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.686627 (E_RNA) where: Base-Base interactions energy: -345.765 where: short stacking energy: -152.486 Base-Backbone interact. energy: 2.809 local terms energy: -197.731081 where: bonds (distance) C4'-P energy: -42.310 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -45.399 flat angles P-C4'-P energy: -27.163 tors. eta vs tors. theta energy: -37.773 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: 6, replica: 3 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -454.197835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.197835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.197835 (E_RNA) where: Base-Base interactions energy: -289.010 where: short stacking energy: -144.773 Base-Backbone interact. energy: -0.664 local terms energy: -164.524466 where: bonds (distance) C4'-P energy: -38.656 bonds (distance) P-C4' energy: -33.858 flat angles C4'-P-C4' energy: -38.066 flat angles P-C4'-P energy: -17.844 tors. eta vs tors. theta energy: -36.101 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: 7, replica: 8 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -486.046721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.046721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.046721 (E_RNA) where: Base-Base interactions energy: -302.692 where: short stacking energy: -119.896 Base-Backbone interact. energy: -1.927 local terms energy: -181.427910 where: bonds (distance) C4'-P energy: -37.138 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -36.166 tors. eta vs tors. theta energy: -21.880 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: 8, replica: 2 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -463.191007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.191007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.191007 (E_RNA) where: Base-Base interactions energy: -288.759 where: short stacking energy: -118.484 Base-Backbone interact. energy: -0.329 local terms energy: -174.103139 where: bonds (distance) C4'-P energy: -34.848 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -43.181 flat angles P-C4'-P energy: -28.198 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: 1 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -273.804812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.804812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.804812 (E_RNA) where: Base-Base interactions energy: -150.455 where: short stacking energy: -79.577 Base-Backbone interact. energy: 0.844 local terms energy: -124.193509 where: bonds (distance) C4'-P energy: -34.641 bonds (distance) P-C4' energy: -35.036 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -21.177 tors. eta vs tors. theta energy: -1.356 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: 10, replica: 5 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -242.211595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.211595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.211595 (E_RNA) where: Base-Base interactions energy: -116.671 where: short stacking energy: -71.437 Base-Backbone interact. energy: 0.226 local terms energy: -125.766810 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -33.354 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -23.022 tors. eta vs tors. theta energy: 3.676 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: 1, replica: 9 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -731.690733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.690733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.690733 (E_RNA) where: Base-Base interactions energy: -490.953 where: short stacking energy: -217.130 Base-Backbone interact. energy: -2.176 local terms energy: -238.562244 where: bonds (distance) C4'-P energy: -46.144 bonds (distance) P-C4' energy: -44.878 flat angles C4'-P-C4' energy: -52.831 flat angles P-C4'-P energy: -37.668 tors. eta vs tors. theta energy: -57.041 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: 6 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -689.296109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.296109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.296109 (E_RNA) where: Base-Base interactions energy: -449.926 where: short stacking energy: -209.189 Base-Backbone interact. energy: -0.596 local terms energy: -238.773790 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -43.865 flat angles C4'-P-C4' energy: -50.089 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -66.454 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: 3, replica: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -663.392622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.392622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.392622 (E_RNA) where: Base-Base interactions energy: -447.079 where: short stacking energy: -189.629 Base-Backbone interact. energy: -2.138 local terms energy: -214.176064 where: bonds (distance) C4'-P energy: -43.080 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -40.728 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -54.886 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: 4, replica: 10 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -608.586020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.586020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.586020 (E_RNA) where: Base-Base interactions energy: -400.464 where: short stacking energy: -161.487 Base-Backbone interact. energy: 0.479 local terms energy: -208.601440 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -48.315 flat angles C4'-P-C4' energy: -48.417 flat angles P-C4'-P energy: -27.216 tors. eta vs tors. theta energy: -44.060 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: 5, replica: 7 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -544.790904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.790904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.790904 (E_RNA) where: Base-Base interactions energy: -372.299 where: short stacking energy: -169.222 Base-Backbone interact. energy: 0.498 local terms energy: -172.989718 where: bonds (distance) C4'-P energy: -28.413 bonds (distance) P-C4' energy: -39.809 flat angles C4'-P-C4' energy: -44.527 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -31.798 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: 28 Temperature: 1.150000 Total energy: -510.715858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.715858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.715858 (E_RNA) where: Base-Base interactions energy: -327.654 where: short stacking energy: -163.997 Base-Backbone interact. energy: -0.515 local terms energy: -182.547322 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -29.868 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -37.343 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: 7, replica: 2 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -486.982406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.982406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.982406 (E_RNA) where: Base-Base interactions energy: -303.482 where: short stacking energy: -138.153 Base-Backbone interact. energy: 1.127 local terms energy: -184.627281 where: bonds (distance) C4'-P energy: -37.553 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -46.596 flat angles P-C4'-P energy: -27.584 tors. eta vs tors. theta energy: -26.134 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: 8 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -445.720891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.720891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.720891 (E_RNA) where: Base-Base interactions energy: -277.103 where: short stacking energy: -119.463 Base-Backbone interact. energy: 0.225 local terms energy: -168.843263 where: bonds (distance) C4'-P energy: -42.351 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -43.647 flat angles P-C4'-P energy: -32.199 tors. eta vs tors. theta energy: -11.159 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: 9, replica: 1 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -272.647596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.647596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.647596 (E_RNA) where: Base-Base interactions energy: -142.878 where: short stacking energy: -87.662 Base-Backbone interact. energy: 2.330 local terms energy: -132.099644 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -28.812 flat angles C4'-P-C4' energy: -42.196 flat angles P-C4'-P energy: -22.460 tors. eta vs tors. theta energy: -0.387 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: 5 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -198.655509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.655509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.655509 (E_RNA) where: Base-Base interactions energy: -69.137 where: short stacking energy: -60.405 Base-Backbone interact. energy: -0.595 local terms energy: -128.923426 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -39.266 flat angles P-C4'-P energy: -19.213 tors. eta vs tors. theta energy: 2.484 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: 1, replica: 9 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -728.070793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.070793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.070793 (E_RNA) where: Base-Base interactions energy: -485.756 where: short stacking energy: -230.499 Base-Backbone interact. energy: -0.918 local terms energy: -241.396491 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -47.976 flat angles C4'-P-C4' energy: -52.698 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -60.905 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: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -692.300664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.300664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.300664 (E_RNA) where: Base-Base interactions energy: -453.200 where: short stacking energy: -211.000 Base-Backbone interact. energy: -0.221 local terms energy: -238.879415 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -47.250 flat angles C4'-P-C4' energy: -49.049 flat angles P-C4'-P energy: -36.503 tors. eta vs tors. theta energy: -63.789 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: 6 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -664.635297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.635297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.635297 (E_RNA) where: Base-Base interactions energy: -439.612 where: short stacking energy: -201.150 Base-Backbone interact. energy: -0.867 local terms energy: -224.156636 where: bonds (distance) C4'-P energy: -44.517 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -45.943 flat angles P-C4'-P energy: -30.866 tors. eta vs tors. theta energy: -55.948 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: 7 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -556.797760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.797760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.797760 (E_RNA) where: Base-Base interactions energy: -359.446 where: short stacking energy: -179.539 Base-Backbone interact. energy: -0.855 local terms energy: -196.497244 where: bonds (distance) C4'-P energy: -41.434 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -40.048 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -42.784 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: 10 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -600.081329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.081329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.081329 (E_RNA) where: Base-Base interactions energy: -405.614 where: short stacking energy: -160.749 Base-Backbone interact. energy: -0.195 local terms energy: -194.272607 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -47.333 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -18.502 tors. eta vs tors. theta energy: -41.328 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: 3 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -521.037542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.037542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.037542 (E_RNA) where: Base-Base interactions energy: -338.264 where: short stacking energy: -166.843 Base-Backbone interact. energy: 0.499 local terms energy: -183.272736 where: bonds (distance) C4'-P energy: -36.762 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -40.550 flat angles P-C4'-P energy: -23.769 tors. eta vs tors. theta energy: -44.160 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: 7, replica: 2 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -493.516375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.516375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.516375 (E_RNA) where: Base-Base interactions energy: -307.449 where: short stacking energy: -140.518 Base-Backbone interact. energy: -1.038 local terms energy: -185.030052 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -38.954 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -30.863 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: 8, replica: 8 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -428.623889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.623889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.623889 (E_RNA) where: Base-Base interactions energy: -266.480 where: short stacking energy: -117.073 Base-Backbone interact. energy: -0.007 local terms energy: -162.136498 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -38.418 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -23.686 tors. eta vs tors. theta energy: -15.553 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: 1 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -275.687803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.687803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.687803 (E_RNA) where: Base-Base interactions energy: -128.057 where: short stacking energy: -84.700 Base-Backbone interact. energy: -0.633 local terms energy: -146.998375 where: bonds (distance) C4'-P energy: -32.428 bonds (distance) P-C4' energy: -32.051 flat angles C4'-P-C4' energy: -43.824 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -12.879 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: 10, replica: 5 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -195.779051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.779051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.779051 (E_RNA) where: Base-Base interactions energy: -71.276 where: short stacking energy: -63.371 Base-Backbone interact. energy: 0.371 local terms energy: -124.874656 where: bonds (distance) C4'-P energy: -29.914 bonds (distance) P-C4' energy: -40.238 flat angles C4'-P-C4' energy: -25.918 flat angles P-C4'-P energy: -24.011 tors. eta vs tors. theta energy: -4.793 Dist. restrs. and SS energy: 0.000 (S_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: 30 Temperature: 0.900000 Total energy: -705.830914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.830914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.830914 (E_RNA) where: Base-Base interactions energy: -481.306 where: short stacking energy: -221.967 Base-Backbone interact. energy: 0.094 local terms energy: -224.618428 where: bonds (distance) C4'-P energy: -33.933 bonds (distance) P-C4' energy: -47.247 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -65.241 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: 2, replica: 9 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -701.912417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.912417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.912417 (E_RNA) where: Base-Base interactions energy: -470.627 where: short stacking energy: -214.067 Base-Backbone interact. energy: -1.036 local terms energy: -230.248644 where: bonds (distance) C4'-P energy: -40.382 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -48.621 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -55.837 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: 3, replica: 6 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -654.853205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.853205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.853205 (E_RNA) where: Base-Base interactions energy: -448.771 where: short stacking energy: -206.208 Base-Backbone interact. energy: -0.414 local terms energy: -205.667611 where: bonds (distance) C4'-P energy: -30.958 bonds (distance) P-C4' energy: -43.111 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -27.829 tors. eta vs tors. theta energy: -57.052 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: 7 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -565.657257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.657257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.657257 (E_RNA) where: Base-Base interactions energy: -366.069 where: short stacking energy: -171.029 Base-Backbone interact. energy: -1.098 local terms energy: -198.490238 where: bonds (distance) C4'-P energy: -44.029 bonds (distance) P-C4' energy: -39.680 flat angles C4'-P-C4' energy: -43.996 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -40.677 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: 10 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -573.608835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.608835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.608835 (E_RNA) where: Base-Base interactions energy: -370.033 where: short stacking energy: -156.525 Base-Backbone interact. energy: 0.744 local terms energy: -204.319833 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -25.713 tors. eta vs tors. theta energy: -40.146 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: 6, replica: 3 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -509.572832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.572832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.572832 (E_RNA) where: Base-Base interactions energy: -332.512 where: short stacking energy: -145.962 Base-Backbone interact. energy: 0.915 local terms energy: -177.975971 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -41.109 flat angles C4'-P-C4' energy: -37.958 flat angles P-C4'-P energy: -28.945 tors. eta vs tors. theta energy: -32.815 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: 7, replica: 2 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -498.791253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.791253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.791253 (E_RNA) where: Base-Base interactions energy: -317.278 where: short stacking energy: -144.196 Base-Backbone interact. energy: -0.075 local terms energy: -181.438562 where: bonds (distance) C4'-P energy: -38.908 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -39.072 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -33.335 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: 8, replica: 8 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -454.782126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.782126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.782126 (E_RNA) where: Base-Base interactions energy: -280.026 where: short stacking energy: -123.233 Base-Backbone interact. energy: -1.667 local terms energy: -173.089114 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -36.176 flat angles P-C4'-P energy: -29.414 tors. eta vs tors. theta energy: -24.118 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: 1 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -272.814761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.814761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.814761 (E_RNA) where: Base-Base interactions energy: -132.059 where: short stacking energy: -67.985 Base-Backbone interact. energy: -1.505 local terms energy: -139.250267 where: bonds (distance) C4'-P energy: -37.734 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -22.732 flat angles P-C4'-P energy: -32.749 tors. eta vs tors. theta energy: -1.384 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: 5 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -209.742245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.742245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.742245 (E_RNA) where: Base-Base interactions energy: -55.709 where: short stacking energy: -51.967 Base-Backbone interact. energy: -1.134 local terms energy: -152.899275 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -42.958 flat angles C4'-P-C4' energy: -37.789 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -3.028 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: 1, replica: 4 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -709.515149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.515149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.515149 (E_RNA) where: Base-Base interactions energy: -466.741 where: short stacking energy: -210.455 Base-Backbone interact. energy: -1.192 local terms energy: -241.581717 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -51.789 flat angles P-C4'-P energy: -40.480 tors. eta vs tors. theta energy: -64.330 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: 9 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -717.462527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.462527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.462527 (E_RNA) where: Base-Base interactions energy: -486.121 where: short stacking energy: -208.234 Base-Backbone interact. energy: -2.087 local terms energy: -229.254719 where: bonds (distance) C4'-P energy: -43.444 bonds (distance) P-C4' energy: -47.937 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -51.324 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: 6 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -669.036496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.036496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.036496 (E_RNA) where: Base-Base interactions energy: -444.143 where: short stacking energy: -201.070 Base-Backbone interact. energy: -0.714 local terms energy: -224.179046 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -30.432 tors. eta vs tors. theta energy: -60.201 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: 31 Temperature: 1.050000 Total energy: -627.061746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.061746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.061746 (E_RNA) where: Base-Base interactions energy: -418.812 where: short stacking energy: -184.895 Base-Backbone interact. energy: -1.494 local terms energy: -206.755276 where: bonds (distance) C4'-P energy: -43.388 bonds (distance) P-C4' energy: -45.493 flat angles C4'-P-C4' energy: -41.858 flat angles P-C4'-P energy: -33.531 tors. eta vs tors. theta energy: -42.486 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: 5, replica: 7 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -552.321070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.321070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.321070 (E_RNA) where: Base-Base interactions energy: -360.132 where: short stacking energy: -165.449 Base-Backbone interact. energy: -0.762 local terms energy: -191.427284 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -43.460 flat angles C4'-P-C4' energy: -45.011 flat angles P-C4'-P energy: -24.640 tors. eta vs tors. theta energy: -41.762 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: 6, replica: 2 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -546.638029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.638029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.638029 (E_RNA) where: Base-Base interactions energy: -351.200 where: short stacking energy: -152.317 Base-Backbone interact. energy: -0.614 local terms energy: -194.823568 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -41.024 flat angles P-C4'-P energy: -32.221 tors. eta vs tors. theta energy: -36.973 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: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -499.535512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.535512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.535512 (E_RNA) where: Base-Base interactions energy: -322.885 where: short stacking energy: -138.166 Base-Backbone interact. energy: 2.014 local terms energy: -178.664225 where: bonds (distance) C4'-P energy: -40.087 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -45.841 flat angles P-C4'-P energy: -26.090 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: 8, replica: 8 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -415.960689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.960689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.960689 (E_RNA) where: Base-Base interactions energy: -255.671 where: short stacking energy: -119.318 Base-Backbone interact. energy: -2.219 local terms energy: -158.070509 where: bonds (distance) C4'-P energy: -28.023 bonds (distance) P-C4' energy: -42.430 flat angles C4'-P-C4' energy: -42.207 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -20.811 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: 1 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -290.609182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.609182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.609182 (E_RNA) where: Base-Base interactions energy: -149.208 where: short stacking energy: -104.714 Base-Backbone interact. energy: -0.975 local terms energy: -140.425865 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -36.978 flat angles C4'-P-C4' energy: -33.507 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -17.539 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: 10, replica: 5 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -207.621350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.621350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.621350 (E_RNA) where: Base-Base interactions energy: -72.416 where: short stacking energy: -58.143 Base-Backbone interact. energy: -0.800 local terms energy: -134.405584 where: bonds (distance) C4'-P energy: -43.153 bonds (distance) P-C4' energy: -38.808 flat angles C4'-P-C4' energy: -34.257 flat angles P-C4'-P energy: -23.675 tors. eta vs tors. theta energy: 5.488 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: 9 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -739.368469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.368469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.368469 (E_RNA) where: Base-Base interactions energy: -506.810 where: short stacking energy: -228.917 Base-Backbone interact. energy: -0.700 local terms energy: -231.857978 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -52.830 flat angles P-C4'-P energy: -29.859 tors. eta vs tors. theta energy: -61.626 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: 2, replica: 4 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -705.374813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.374813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.374813 (E_RNA) where: Base-Base interactions energy: -456.152 where: short stacking energy: -222.966 Base-Backbone interact. energy: -1.863 local terms energy: -247.359955 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -58.578 flat angles P-C4'-P energy: -37.368 tors. eta vs tors. theta energy: -65.017 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: 3, replica: 10 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -653.941756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.941756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.941756 (E_RNA) where: Base-Base interactions energy: -454.273 where: short stacking energy: -189.495 Base-Backbone interact. energy: 1.664 local terms energy: -201.332418 where: bonds (distance) C4'-P energy: -31.139 bonds (distance) P-C4' energy: -44.330 flat angles C4'-P-C4' energy: -40.114 flat angles P-C4'-P energy: -32.909 tors. eta vs tors. theta energy: -52.840 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: 4, replica: 6 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -665.764564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.764564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.764564 (E_RNA) where: Base-Base interactions energy: -438.419 where: short stacking energy: -194.398 Base-Backbone interact. energy: -2.988 local terms energy: -224.357316 where: bonds (distance) C4'-P energy: -48.625 bonds (distance) P-C4' energy: -39.972 flat angles C4'-P-C4' energy: -51.396 flat angles P-C4'-P energy: -31.138 tors. eta vs tors. theta energy: -53.225 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: 2 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -581.043147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.043147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.043147 (E_RNA) where: Base-Base interactions energy: -377.020 where: short stacking energy: -173.537 Base-Backbone interact. energy: -1.969 local terms energy: -202.053446 where: bonds (distance) C4'-P energy: -45.077 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -49.102 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -37.075 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: 6, replica: 7 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -470.722087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.722087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.722087 (E_RNA) where: Base-Base interactions energy: -281.653 where: short stacking energy: -133.340 Base-Backbone interact. energy: -0.562 local terms energy: -188.507170 where: bonds (distance) C4'-P energy: -38.786 bonds (distance) P-C4' energy: -41.454 flat angles C4'-P-C4' energy: -49.760 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -27.430 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: 7, replica: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -545.359383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.359383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.359383 (E_RNA) where: Base-Base interactions energy: -368.129 where: short stacking energy: -163.657 Base-Backbone interact. energy: 1.001 local terms energy: -178.231573 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -40.111 flat angles C4'-P-C4' energy: -52.249 flat angles P-C4'-P energy: -17.136 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: 8, replica: 8 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -453.479537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.479537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.479537 (E_RNA) where: Base-Base interactions energy: -277.312 where: short stacking energy: -139.774 Base-Backbone interact. energy: 0.180 local terms energy: -176.347564 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -36.147 flat angles C4'-P-C4' energy: -37.451 flat angles P-C4'-P energy: -34.111 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: 9, replica: 1 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -282.686296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.686296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.686296 (E_RNA) where: Base-Base interactions energy: -150.649 where: short stacking energy: -82.111 Base-Backbone interact. energy: -0.828 local terms energy: -131.208774 where: bonds (distance) C4'-P energy: -38.107 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -15.157 tors. eta vs tors. theta energy: 1.541 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: 10, replica: 5 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -198.470840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.470840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.470840 (E_RNA) where: Base-Base interactions energy: -79.278 where: short stacking energy: -64.225 Base-Backbone interact. energy: -0.415 local terms energy: -118.777574 where: bonds (distance) C4'-P energy: -34.235 bonds (distance) P-C4' energy: -43.492 flat angles C4'-P-C4' energy: -28.702 flat angles P-C4'-P energy: -19.395 tors. eta vs tors. theta energy: 7.046 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: 9 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -718.764601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.764601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.764601 (E_RNA) where: Base-Base interactions energy: -486.917 where: short stacking energy: -225.679 Base-Backbone interact. energy: -2.014 local terms energy: -229.833561 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -50.093 flat angles P-C4'-P energy: -31.805 tors. eta vs tors. theta energy: -61.975 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: 2, replica: 4 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -706.966901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.966901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.966901 (E_RNA) where: Base-Base interactions energy: -456.655 where: short stacking energy: -216.547 Base-Backbone interact. energy: -0.978 local terms energy: -249.333967 where: bonds (distance) C4'-P energy: -46.440 bonds (distance) P-C4' energy: -46.240 flat angles C4'-P-C4' energy: -55.955 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -68.034 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: 10 ===================================== Write number: 33 Temperature: 1.000000 Total energy: -636.320736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.320736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.320736 (E_RNA) where: Base-Base interactions energy: -416.802 where: short stacking energy: -200.672 Base-Backbone interact. energy: -0.435 local terms energy: -219.083548 where: bonds (distance) C4'-P energy: -27.933 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -46.093 flat angles P-C4'-P energy: -38.610 tors. eta vs tors. theta energy: -60.023 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: 4, replica: 6 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -651.199474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.199474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.199474 (E_RNA) where: Base-Base interactions energy: -445.770 where: short stacking energy: -203.253 Base-Backbone interact. energy: -0.988 local terms energy: -204.441335 where: bonds (distance) C4'-P energy: -39.387 bonds (distance) P-C4' energy: -41.439 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -23.314 tors. eta vs tors. theta energy: -52.913 Dist. restrs. and SS energy: 0.000 (S_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: 33 Temperature: 1.100000 Total energy: -559.457665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.457665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.457665 (E_RNA) where: Base-Base interactions energy: -364.179 where: short stacking energy: -160.462 Base-Backbone interact. energy: -1.294 local terms energy: -193.984045 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -36.103 flat angles C4'-P-C4' energy: -48.160 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -38.974 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: 3 ===================================== Write number: 33 Temperature: 1.150000 Total energy: -597.839315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.839315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.839315 (E_RNA) where: Base-Base interactions energy: -421.854 where: short stacking energy: -188.068 Base-Backbone interact. energy: -0.433 local terms energy: -175.552151 where: bonds (distance) C4'-P energy: -26.313 bonds (distance) P-C4' energy: -30.575 flat angles C4'-P-C4' energy: -40.146 flat angles P-C4'-P energy: -29.151 tors. eta vs tors. theta energy: -49.366 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: 7 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -442.358946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.358946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.358946 (E_RNA) where: Base-Base interactions energy: -287.090 where: short stacking energy: -135.146 Base-Backbone interact. energy: -0.258 local terms energy: -155.010418 where: bonds (distance) C4'-P energy: -26.304 bonds (distance) P-C4' energy: -36.662 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -27.023 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: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -470.544598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.544598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.544598 (E_RNA) where: Base-Base interactions energy: -303.055 where: short stacking energy: -136.533 Base-Backbone interact. energy: -0.455 local terms energy: -167.034546 where: bonds (distance) C4'-P energy: -34.674 bonds (distance) P-C4' energy: -36.896 flat angles C4'-P-C4' energy: -38.121 flat angles P-C4'-P energy: -26.393 tors. eta vs tors. theta energy: -30.951 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: 9, replica: 1 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -283.484494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.484494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.484494 (E_RNA) where: Base-Base interactions energy: -155.604 where: short stacking energy: -83.682 Base-Backbone interact. energy: -1.392 local terms energy: -126.488659 where: bonds (distance) C4'-P energy: -26.972 bonds (distance) P-C4' energy: -35.905 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -25.800 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: 10, replica: 5 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -232.732745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.732745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.732745 (E_RNA) where: Base-Base interactions energy: -110.432 where: short stacking energy: -66.994 Base-Backbone interact. energy: 0.039 local terms energy: -122.340195 where: bonds (distance) C4'-P energy: -36.183 bonds (distance) P-C4' energy: -35.564 flat angles C4'-P-C4' energy: -33.825 flat angles P-C4'-P energy: -15.624 tors. eta vs tors. theta energy: -1.144 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: 1, replica: 9 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -716.240944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.240944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.240944 (E_RNA) where: Base-Base interactions energy: -493.659 where: short stacking energy: -232.874 Base-Backbone interact. energy: 0.037 local terms energy: -222.618991 where: bonds (distance) C4'-P energy: -41.193 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -51.969 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -62.705 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: 2, replica: 4 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -683.213156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.213156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.213156 (E_RNA) where: Base-Base interactions energy: -450.413 where: short stacking energy: -221.727 Base-Backbone interact. energy: -1.020 local terms energy: -231.780119 where: bonds (distance) C4'-P energy: -48.255 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -60.423 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: 3, replica: 10 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -661.468583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.468583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.468583 (E_RNA) where: Base-Base interactions energy: -422.549 where: short stacking energy: -198.682 Base-Backbone interact. energy: -0.536 local terms energy: -238.383528 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -39.861 tors. eta vs tors. theta energy: -60.949 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: 6 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -648.703545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.703545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.703545 (E_RNA) where: Base-Base interactions energy: -424.949 where: short stacking energy: -196.304 Base-Backbone interact. energy: -1.371 local terms energy: -222.383717 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -45.017 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -62.540 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: 5, replica: 3 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -639.759833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.759833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.759833 (E_RNA) where: Base-Base interactions energy: -430.624 where: short stacking energy: -188.971 Base-Backbone interact. energy: -0.134 local terms energy: -209.001832 where: bonds (distance) C4'-P energy: -41.990 bonds (distance) P-C4' energy: -46.332 flat angles C4'-P-C4' energy: -47.736 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -49.376 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: 6, replica: 2 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -523.658963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.658963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.658963 (E_RNA) where: Base-Base interactions energy: -358.941 where: short stacking energy: -150.186 Base-Backbone interact. energy: -0.597 local terms energy: -164.121361 where: bonds (distance) C4'-P energy: -31.677 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -26.834 tors. eta vs tors. theta energy: -27.400 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: 7, replica: 7 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -450.853027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.853027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.853027 (E_RNA) where: Base-Base interactions energy: -281.006 where: short stacking energy: -121.131 Base-Backbone interact. energy: 1.343 local terms energy: -171.189824 where: bonds (distance) C4'-P energy: -43.491 bonds (distance) P-C4' energy: -40.442 flat angles C4'-P-C4' energy: -40.995 flat angles P-C4'-P energy: -25.360 tors. eta vs tors. theta energy: -20.902 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: 8, replica: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -446.815266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.815266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.815266 (E_RNA) where: Base-Base interactions energy: -278.932 where: short stacking energy: -142.513 Base-Backbone interact. energy: -1.215 local terms energy: -166.668464 where: bonds (distance) C4'-P energy: -36.982 bonds (distance) P-C4' energy: -41.729 flat angles C4'-P-C4' energy: -35.570 flat angles P-C4'-P energy: -22.293 tors. eta vs tors. theta energy: -30.095 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: 9, replica: 1 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -274.718505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.718505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.718505 (E_RNA) where: Base-Base interactions energy: -131.716 where: short stacking energy: -77.402 Base-Backbone interact. energy: -0.562 local terms energy: -142.440491 where: bonds (distance) C4'-P energy: -32.583 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -24.780 tors. eta vs tors. theta energy: -10.515 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: 10, replica: 5 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -238.295366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.295366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.295366 (E_RNA) where: Base-Base interactions energy: -118.419 where: short stacking energy: -71.222 Base-Backbone interact. energy: -1.336 local terms energy: -118.540493 where: bonds (distance) C4'-P energy: -36.433 bonds (distance) P-C4' energy: -41.310 flat angles C4'-P-C4' energy: -31.309 flat angles P-C4'-P energy: -11.921 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: 1, replica: 9 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -721.439139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.439139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.439139 (E_RNA) where: Base-Base interactions energy: -483.107 where: short stacking energy: -228.259 Base-Backbone interact. energy: -2.397 local terms energy: -235.935238 where: bonds (distance) C4'-P energy: -49.598 bonds (distance) P-C4' energy: -40.645 flat angles C4'-P-C4' energy: -51.491 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -63.027 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -675.914459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.914459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.914459 (E_RNA) where: Base-Base interactions energy: -438.012 where: short stacking energy: -215.833 Base-Backbone interact. energy: 1.946 local terms energy: -239.848370 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -40.070 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -43.058 tors. eta vs tors. theta energy: -68.319 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: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -670.533952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.533952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.533952 (E_RNA) where: Base-Base interactions energy: -444.049 where: short stacking energy: -205.430 Base-Backbone interact. energy: -1.343 local terms energy: -225.141770 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -52.055 flat angles P-C4'-P energy: -31.161 tors. eta vs tors. theta energy: -54.865 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: 3 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -660.051721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.051721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.051721 (E_RNA) where: Base-Base interactions energy: -437.137 where: short stacking energy: -208.918 Base-Backbone interact. energy: -0.237 local terms energy: -222.677949 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -38.250 tors. eta vs tors. theta energy: -59.957 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: 6 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -649.210715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.210715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.210715 (E_RNA) where: Base-Base interactions energy: -442.657 where: short stacking energy: -192.301 Base-Backbone interact. energy: -2.288 local terms energy: -204.266329 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -35.820 flat angles C4'-P-C4' energy: -43.827 flat angles P-C4'-P energy: -38.153 tors. eta vs tors. theta energy: -55.991 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: 2 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -538.859333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.859333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.859333 (E_RNA) where: Base-Base interactions energy: -331.905 where: short stacking energy: -159.714 Base-Backbone interact. energy: 1.311 local terms energy: -208.265426 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -52.013 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -37.114 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: 7 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -492.331047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.331047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.331047 (E_RNA) where: Base-Base interactions energy: -307.358 where: short stacking energy: -154.234 Base-Backbone interact. energy: -0.889 local terms energy: -184.083494 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -44.779 flat angles P-C4'-P energy: -27.629 tors. eta vs tors. theta energy: -32.848 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: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -455.143948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.143948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.143948 (E_RNA) where: Base-Base interactions energy: -298.359 where: short stacking energy: -133.738 Base-Backbone interact. energy: 2.028 local terms energy: -158.812670 where: bonds (distance) C4'-P energy: -30.284 bonds (distance) P-C4' energy: -45.746 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -17.535 tors. eta vs tors. theta energy: -21.630 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: 1 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -271.498636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.498636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.498636 (E_RNA) where: Base-Base interactions energy: -129.988 where: short stacking energy: -86.011 Base-Backbone interact. energy: -0.666 local terms energy: -140.845271 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -33.762 flat angles P-C4'-P energy: -18.869 tors. eta vs tors. theta energy: -6.799 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: 10, replica: 5 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -249.468862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.468862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.468862 (E_RNA) where: Base-Base interactions energy: -113.872 where: short stacking energy: -73.131 Base-Backbone interact. energy: -0.437 local terms energy: -135.160657 where: bonds (distance) C4'-P energy: -30.419 bonds (distance) P-C4' energy: -31.590 flat angles C4'-P-C4' energy: -44.635 flat angles P-C4'-P energy: -18.386 tors. eta vs tors. theta energy: -10.130 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: 1, replica: 9 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -720.992353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.992353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.992353 (E_RNA) where: Base-Base interactions energy: -493.430 where: short stacking energy: -213.655 Base-Backbone interact. energy: 0.201 local terms energy: -227.763283 where: bonds (distance) C4'-P energy: -43.308 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -47.210 flat angles P-C4'-P energy: -30.447 tors. eta vs tors. theta energy: -57.280 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: 2, replica: 10 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -678.973391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.973391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.973391 (E_RNA) where: Base-Base interactions energy: -452.635 where: short stacking energy: -198.231 Base-Backbone interact. energy: -1.021 local terms energy: -225.317279 where: bonds (distance) C4'-P energy: -43.839 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -46.207 flat angles P-C4'-P energy: -37.733 tors. eta vs tors. theta energy: -55.346 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: 3, replica: 4 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -693.325508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.325508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.325508 (E_RNA) where: Base-Base interactions energy: -467.236 where: short stacking energy: -197.205 Base-Backbone interact. energy: -1.296 local terms energy: -224.793091 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -41.008 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -30.652 tors. eta vs tors. theta energy: -59.392 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: 4, replica: 3 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -663.449713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.449713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.449713 (E_RNA) where: Base-Base interactions energy: -458.358 where: short stacking energy: -198.541 Base-Backbone interact. energy: -1.356 local terms energy: -203.735667 where: bonds (distance) C4'-P energy: -29.242 bonds (distance) P-C4' energy: -43.204 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -30.883 tors. eta vs tors. theta energy: -55.988 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: 5, replica: 6 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -645.039978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.039978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.039978 (E_RNA) where: Base-Base interactions energy: -423.879 where: short stacking energy: -189.934 Base-Backbone interact. energy: 0.749 local terms energy: -221.909875 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -36.923 tors. eta vs tors. theta energy: -58.756 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: 6, replica: 2 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -554.072482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.072482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.072482 (E_RNA) where: Base-Base interactions energy: -361.551 where: short stacking energy: -143.688 Base-Backbone interact. energy: -1.049 local terms energy: -191.472315 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -43.689 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -40.260 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: 7, replica: 8 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -499.733582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.733582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.733582 (E_RNA) where: Base-Base interactions energy: -327.969 where: short stacking energy: -140.925 Base-Backbone interact. energy: -0.384 local terms energy: -171.380750 where: bonds (distance) C4'-P energy: -30.095 bonds (distance) P-C4' energy: -50.396 flat angles C4'-P-C4' energy: -33.666 flat angles P-C4'-P energy: -22.703 tors. eta vs tors. theta energy: -34.521 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: 8, replica: 7 ===================================== Write number: 36 Temperature: 1.250000 Total energy: -419.846142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.846142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.846142 (E_RNA) where: Base-Base interactions energy: -264.023 where: short stacking energy: -125.546 Base-Backbone interact. energy: -0.512 local terms energy: -155.310750 where: bonds (distance) C4'-P energy: -28.654 bonds (distance) P-C4' energy: -28.819 flat angles C4'-P-C4' energy: -41.203 flat angles P-C4'-P energy: -26.916 tors. eta vs tors. theta energy: -29.719 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: 36 Temperature: 1.300000 Total energy: -309.026727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.026727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.026727 (E_RNA) where: Base-Base interactions energy: -187.017 where: short stacking energy: -83.921 Base-Backbone interact. energy: -0.748 local terms energy: -121.262091 where: bonds (distance) C4'-P energy: -36.893 bonds (distance) P-C4' energy: -40.775 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -10.534 tors. eta vs tors. theta energy: -3.045 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: 10, replica: 5 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -240.204474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.204474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.204474 (E_RNA) where: Base-Base interactions energy: -115.236 where: short stacking energy: -64.018 Base-Backbone interact. energy: 1.379 local terms energy: -126.347502 where: bonds (distance) C4'-P energy: -33.565 bonds (distance) P-C4' energy: -41.339 flat angles C4'-P-C4' energy: -33.444 flat angles P-C4'-P energy: -14.833 tors. eta vs tors. theta energy: -3.167 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: 9 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -729.453742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.453742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.453742 (E_RNA) where: Base-Base interactions energy: -500.966 where: short stacking energy: -214.364 Base-Backbone interact. energy: -1.182 local terms energy: -227.305322 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -35.307 tors. eta vs tors. theta energy: -56.141 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: 2, replica: 4 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -702.345679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.345679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.345679 (E_RNA) where: Base-Base interactions energy: -451.002 where: short stacking energy: -217.062 Base-Backbone interact. energy: -1.197 local terms energy: -250.147111 where: bonds (distance) C4'-P energy: -50.524 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -66.125 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: 3, replica: 10 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -671.926164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.926164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.926164 (E_RNA) where: Base-Base interactions energy: -441.222 where: short stacking energy: -207.070 Base-Backbone interact. energy: 1.626 local terms energy: -232.330738 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -45.651 flat angles C4'-P-C4' energy: -55.650 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -62.615 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: 3 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -672.507929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.507929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.507929 (E_RNA) where: Base-Base interactions energy: -454.203 where: short stacking energy: -192.083 Base-Backbone interact. energy: 3.320 local terms energy: -221.625562 where: bonds (distance) C4'-P energy: -41.052 bonds (distance) P-C4' energy: -47.390 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -28.912 tors. eta vs tors. theta energy: -53.094 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: 6 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -619.602308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.602308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.602308 (E_RNA) where: Base-Base interactions energy: -411.308 where: short stacking energy: -173.887 Base-Backbone interact. energy: -1.225 local terms energy: -207.069002 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -35.293 flat angles C4'-P-C4' energy: -48.606 flat angles P-C4'-P energy: -29.401 tors. eta vs tors. theta energy: -51.145 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: 6, replica: 8 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -522.964861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.964861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.964861 (E_RNA) where: Base-Base interactions energy: -331.816 where: short stacking energy: -149.085 Base-Backbone interact. energy: 5.816 local terms energy: -196.964518 where: bonds (distance) C4'-P energy: -33.738 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -40.489 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: 7, replica: 2 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -505.953443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.953443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.953443 (E_RNA) where: Base-Base interactions energy: -329.789 where: short stacking energy: -148.930 Base-Backbone interact. energy: -1.244 local terms energy: -174.921327 where: bonds (distance) C4'-P energy: -31.187 bonds (distance) P-C4' energy: -33.548 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -36.656 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: 8, replica: 1 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -346.660739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.660739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.660739 (E_RNA) where: Base-Base interactions energy: -197.551 where: short stacking energy: -92.014 Base-Backbone interact. energy: -0.704 local terms energy: -148.405799 where: bonds (distance) C4'-P energy: -44.234 bonds (distance) P-C4' energy: -27.586 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -25.685 tors. eta vs tors. theta energy: -10.293 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: 7 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -386.648508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.648508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.648508 (E_RNA) where: Base-Base interactions energy: -220.702 where: short stacking energy: -113.861 Base-Backbone interact. energy: 0.172 local terms energy: -166.119021 where: bonds (distance) C4'-P energy: -40.164 bonds (distance) P-C4' energy: -50.792 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -19.154 tors. eta vs tors. theta energy: -12.661 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: 5 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -194.201108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.201108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.201108 (E_RNA) where: Base-Base interactions energy: -86.680 where: short stacking energy: -65.816 Base-Backbone interact. energy: -0.785 local terms energy: -106.736909 where: bonds (distance) C4'-P energy: -40.018 bonds (distance) P-C4' energy: -28.542 flat angles C4'-P-C4' energy: -23.319 flat angles P-C4'-P energy: -17.620 tors. eta vs tors. theta energy: 2.763 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: 4 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -712.529079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.529079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.529079 (E_RNA) where: Base-Base interactions energy: -473.885 where: short stacking energy: -206.451 Base-Backbone interact. energy: -1.607 local terms energy: -237.037831 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -41.560 flat angles C4'-P-C4' energy: -53.458 flat angles P-C4'-P energy: -30.086 tors. eta vs tors. theta energy: -63.795 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: 9 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -702.610566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.610566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.610566 (E_RNA) where: Base-Base interactions energy: -480.162 where: short stacking energy: -198.516 Base-Backbone interact. energy: -2.795 local terms energy: -219.653469 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -33.568 tors. eta vs tors. theta energy: -48.585 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: 3, replica: 3 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -703.966545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.966545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.966545 (E_RNA) where: Base-Base interactions energy: -480.813 where: short stacking energy: -211.638 Base-Backbone interact. energy: -0.282 local terms energy: -222.871351 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -52.396 flat angles P-C4'-P energy: -32.859 tors. eta vs tors. theta energy: -55.927 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: 10 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -642.143675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.143675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.143675 (E_RNA) where: Base-Base interactions energy: -432.246 where: short stacking energy: -205.066 Base-Backbone interact. energy: 0.098 local terms energy: -209.996608 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -42.072 flat angles C4'-P-C4' energy: -47.021 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -54.079 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: 5, replica: 6 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -630.469201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.469201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.469201 (E_RNA) where: Base-Base interactions energy: -416.476 where: short stacking energy: -192.464 Base-Backbone interact. energy: -0.410 local terms energy: -213.583652 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -36.097 flat angles C4'-P-C4' energy: -50.050 flat angles P-C4'-P energy: -29.108 tors. eta vs tors. theta energy: -53.257 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: 6, replica: 8 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -505.808475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.808475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.808475 (E_RNA) where: Base-Base interactions energy: -317.739 where: short stacking energy: -154.448 Base-Backbone interact. energy: -0.272 local terms energy: -187.797116 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -36.579 flat angles C4'-P-C4' energy: -39.012 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -34.190 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: 7, replica: 2 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -515.635126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.635126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.635126 (E_RNA) where: Base-Base interactions energy: -342.072 where: short stacking energy: -147.983 Base-Backbone interact. energy: 1.799 local terms energy: -175.362607 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -38.860 flat angles C4'-P-C4' energy: -39.963 flat angles P-C4'-P energy: -25.721 tors. eta vs tors. theta energy: -30.844 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: 8, replica: 1 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -348.706673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.706673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.706673 (E_RNA) where: Base-Base interactions energy: -205.654 where: short stacking energy: -109.095 Base-Backbone interact. energy: 1.911 local terms energy: -144.963917 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -36.856 flat angles C4'-P-C4' energy: -40.593 flat angles P-C4'-P energy: -16.416 tors. eta vs tors. theta energy: -8.933 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: 9, replica: 7 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -403.058080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.058080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.058080 (E_RNA) where: Base-Base interactions energy: -238.187 where: short stacking energy: -115.924 Base-Backbone interact. energy: -1.494 local terms energy: -163.376947 where: bonds (distance) C4'-P energy: -40.791 bonds (distance) P-C4' energy: -33.871 flat angles C4'-P-C4' energy: -32.424 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -29.473 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: 5 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -188.135560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.135560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.135560 (E_RNA) where: Base-Base interactions energy: -75.289 where: short stacking energy: -51.202 Base-Backbone interact. energy: -1.119 local terms energy: -111.727114 where: bonds (distance) C4'-P energy: -30.120 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -29.891 flat angles P-C4'-P energy: -14.535 tors. eta vs tors. theta energy: -1.058 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: 4 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -719.027852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.027852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.027852 (E_RNA) where: Base-Base interactions energy: -487.011 where: short stacking energy: -218.431 Base-Backbone interact. energy: -1.705 local terms energy: -230.311355 where: bonds (distance) C4'-P energy: -40.470 bonds (distance) P-C4' energy: -45.476 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -25.810 tors. eta vs tors. theta energy: -68.519 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: 2, replica: 3 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -724.493446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.493446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.493446 (E_RNA) where: Base-Base interactions energy: -495.859 where: short stacking energy: -224.744 Base-Backbone interact. energy: -0.587 local terms energy: -228.047665 where: bonds (distance) C4'-P energy: -41.194 bonds (distance) P-C4' energy: -38.981 flat angles C4'-P-C4' energy: -55.723 flat angles P-C4'-P energy: -32.663 tors. eta vs tors. theta energy: -59.487 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: 3, replica: 9 ===================================== Write number: 39 Temperature: 1.000000 Total energy: -688.554583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.554583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.554583 (E_RNA) where: Base-Base interactions energy: -465.974 where: short stacking energy: -193.481 Base-Backbone interact. energy: -2.340 local terms energy: -220.241132 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -43.644 flat angles C4'-P-C4' energy: -46.217 flat angles P-C4'-P energy: -31.268 tors. eta vs tors. theta energy: -53.851 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: 10 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -673.970670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.970670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.970670 (E_RNA) where: Base-Base interactions energy: -460.213 where: short stacking energy: -196.994 Base-Backbone interact. energy: -0.695 local terms energy: -213.063262 where: bonds (distance) C4'-P energy: -36.586 bonds (distance) P-C4' energy: -47.191 flat angles C4'-P-C4' energy: -43.652 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -58.019 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: 5, replica: 6 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -591.039190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.039190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.039190 (E_RNA) where: Base-Base interactions energy: -399.367 where: short stacking energy: -159.975 Base-Backbone interact. energy: -0.876 local terms energy: -190.795988 where: bonds (distance) C4'-P energy: -43.203 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -37.981 flat angles P-C4'-P energy: -28.215 tors. eta vs tors. theta energy: -36.038 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: 6, replica: 8 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -523.844782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.844782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.844782 (E_RNA) where: Base-Base interactions energy: -333.241 where: short stacking energy: -141.925 Base-Backbone interact. energy: -1.065 local terms energy: -189.538574 where: bonds (distance) C4'-P energy: -35.815 bonds (distance) P-C4' energy: -51.964 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -31.189 tors. eta vs tors. theta energy: -28.641 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: 2 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -476.565859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.565859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.565859 (E_RNA) where: Base-Base interactions energy: -293.454 where: short stacking energy: -137.173 Base-Backbone interact. energy: -0.938 local terms energy: -182.173954 where: bonds (distance) C4'-P energy: -42.563 bonds (distance) P-C4' energy: -44.260 flat angles C4'-P-C4' energy: -43.713 flat angles P-C4'-P energy: -19.059 tors. eta vs tors. theta energy: -32.579 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: 8, replica: 7 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -392.380449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.380449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.380449 (E_RNA) where: Base-Base interactions energy: -240.569 where: short stacking energy: -116.387 Base-Backbone interact. energy: -0.808 local terms energy: -151.004022 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -33.673 flat angles C4'-P-C4' energy: -31.064 flat angles P-C4'-P energy: -19.998 tors. eta vs tors. theta energy: -24.845 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: 9, replica: 1 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -343.355891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.355891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.355891 (E_RNA) where: Base-Base interactions energy: -196.494 where: short stacking energy: -91.390 Base-Backbone interact. energy: 1.877 local terms energy: -148.739248 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -31.442 flat angles P-C4'-P energy: -23.448 tors. eta vs tors. theta energy: -16.341 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: 5 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -239.757473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.757473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.757473 (E_RNA) where: Base-Base interactions energy: -102.769 where: short stacking energy: -71.226 Base-Backbone interact. energy: -2.224 local terms energy: -134.764285 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -2.273 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: 1, replica: 3 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -741.162109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.162109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.162109 (E_RNA) where: Base-Base interactions energy: -489.580 where: short stacking energy: -224.912 Base-Backbone interact. energy: -0.695 local terms energy: -250.887033 where: bonds (distance) C4'-P energy: -48.331 bonds (distance) P-C4' energy: -45.502 flat angles C4'-P-C4' energy: -55.117 flat angles P-C4'-P energy: -35.119 tors. eta vs tors. theta energy: -66.819 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: 2, replica: 4 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -717.311713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.311713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.311713 (E_RNA) where: Base-Base interactions energy: -463.191 where: short stacking energy: -207.364 Base-Backbone interact. energy: -0.804 local terms energy: -253.316474 where: bonds (distance) C4'-P energy: -45.223 bonds (distance) P-C4' energy: -49.086 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -32.934 tors. eta vs tors. theta energy: -72.511 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: 10 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -703.057381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.057381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.057381 (E_RNA) where: Base-Base interactions energy: -484.227 where: short stacking energy: -213.122 Base-Backbone interact. energy: -2.108 local terms energy: -216.722547 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -35.130 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -30.993 tors. eta vs tors. theta energy: -63.901 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: 9 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -649.149439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.149439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.149439 (E_RNA) where: Base-Base interactions energy: -454.788 where: short stacking energy: -200.915 Base-Backbone interact. energy: 3.390 local terms energy: -197.751714 where: bonds (distance) C4'-P energy: -42.107 bonds (distance) P-C4' energy: -40.046 flat angles C4'-P-C4' energy: -44.844 flat angles P-C4'-P energy: -24.856 tors. eta vs tors. theta energy: -45.899 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: 5, replica: 6 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -561.726105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.726105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.726105 (E_RNA) where: Base-Base interactions energy: -365.483 where: short stacking energy: -167.493 Base-Backbone interact. energy: -0.648 local terms energy: -195.595593 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -40.015 flat angles P-C4'-P energy: -21.033 tors. eta vs tors. theta energy: -46.705 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: 8 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -523.397979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.397979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.397979 (E_RNA) where: Base-Base interactions energy: -351.868 where: short stacking energy: -162.369 Base-Backbone interact. energy: -0.465 local terms energy: -171.065207 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -35.879 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -23.397 tors. eta vs tors. theta energy: -31.239 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: 7, replica: 2 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -458.675855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.675855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.675855 (E_RNA) where: Base-Base interactions energy: -277.972 where: short stacking energy: -137.098 Base-Backbone interact. energy: -0.936 local terms energy: -179.768185 where: bonds (distance) C4'-P energy: -36.444 bonds (distance) P-C4' energy: -36.817 flat angles C4'-P-C4' energy: -46.869 flat angles P-C4'-P energy: -25.863 tors. eta vs tors. theta energy: -33.775 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: 8, replica: 7 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -390.818727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.818727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.818727 (E_RNA) where: Base-Base interactions energy: -214.130 where: short stacking energy: -100.219 Base-Backbone interact. energy: -0.538 local terms energy: -176.150760 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -40.877 flat angles P-C4'-P energy: -23.963 tors. eta vs tors. theta energy: -21.140 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: 9, replica: 1 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -348.996907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.996907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.996907 (E_RNA) where: Base-Base interactions energy: -215.624 where: short stacking energy: -113.640 Base-Backbone interact. energy: 2.139 local terms energy: -135.512479 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -37.127 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -15.809 tors. eta vs tors. theta energy: -15.875 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: 10, replica: 5 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -274.406187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.406187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.406187 (E_RNA) where: Base-Base interactions energy: -145.659 where: short stacking energy: -84.851 Base-Backbone interact. energy: 0.917 local terms energy: -129.663917 where: bonds (distance) C4'-P energy: -28.056 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -31.483 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: 0.462 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: 3 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -737.524818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.524818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.524818 (E_RNA) where: Base-Base interactions energy: -497.116 where: short stacking energy: -216.640 Base-Backbone interact. energy: -2.848 local terms energy: -237.560574 where: bonds (distance) C4'-P energy: -47.918 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -51.558 flat angles P-C4'-P energy: -29.988 tors. eta vs tors. theta energy: -61.061 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: 2, replica: 10 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -718.579342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.579342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.579342 (E_RNA) where: Base-Base interactions energy: -485.364 where: short stacking energy: -217.307 Base-Backbone interact. energy: -1.521 local terms energy: -231.695012 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -43.695 flat angles C4'-P-C4' energy: -49.076 flat angles P-C4'-P energy: -33.446 tors. eta vs tors. theta energy: -65.230 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: 3, replica: 4 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -698.714364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.714364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.714364 (E_RNA) where: Base-Base interactions energy: -471.804 where: short stacking energy: -213.624 Base-Backbone interact. energy: 1.840 local terms energy: -228.750297 where: bonds (distance) C4'-P energy: -38.058 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -48.090 flat angles P-C4'-P energy: -35.743 tors. eta vs tors. theta energy: -63.969 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: 9 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -637.762990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.762990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.762990 (E_RNA) where: Base-Base interactions energy: -422.563 where: short stacking energy: -176.183 Base-Backbone interact. energy: -1.615 local terms energy: -213.585302 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -48.232 flat angles P-C4'-P energy: -23.984 tors. eta vs tors. theta energy: -47.869 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: 6 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -556.368783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.368783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.368783 (E_RNA) where: Base-Base interactions energy: -358.024 where: short stacking energy: -150.129 Base-Backbone interact. energy: -1.938 local terms energy: -196.406368 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -31.920 tors. eta vs tors. theta energy: -36.935 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: 8 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -533.685595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.685595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.685595 (E_RNA) where: Base-Base interactions energy: -367.157 where: short stacking energy: -153.450 Base-Backbone interact. energy: -0.931 local terms energy: -165.597187 where: bonds (distance) C4'-P energy: -37.744 bonds (distance) P-C4' energy: -35.265 flat angles C4'-P-C4' energy: -42.375 flat angles P-C4'-P energy: -18.685 tors. eta vs tors. theta energy: -31.528 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: 7, replica: 2 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -511.997690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.997690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.997690 (E_RNA) where: Base-Base interactions energy: -331.504 where: short stacking energy: -141.035 Base-Backbone interact. energy: -1.388 local terms energy: -179.105467 where: bonds (distance) C4'-P energy: -37.937 bonds (distance) P-C4' energy: -36.350 flat angles C4'-P-C4' energy: -38.855 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -34.949 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: 8, replica: 1 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -386.052843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.052843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.052843 (E_RNA) where: Base-Base interactions energy: -221.294 where: short stacking energy: -107.887 Base-Backbone interact. energy: -1.557 local terms energy: -163.201722 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -43.380 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -17.524 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: 9, replica: 7 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -342.122792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.122792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.122792 (E_RNA) where: Base-Base interactions energy: -196.247 where: short stacking energy: -72.081 Base-Backbone interact. energy: -0.446 local terms energy: -145.430463 where: bonds (distance) C4'-P energy: -40.571 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -28.570 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -13.285 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: 10, replica: 5 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -248.830486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.830486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.830486 (E_RNA) where: Base-Base interactions energy: -110.936 where: short stacking energy: -86.135 Base-Backbone interact. energy: 0.024 local terms energy: -137.918398 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -39.262 flat angles C4'-P-C4' energy: -39.118 flat angles P-C4'-P energy: -18.699 tors. eta vs tors. theta energy: -0.247 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: 3 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -764.953803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.953803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.953803 (E_RNA) where: Base-Base interactions energy: -515.320 where: short stacking energy: -230.276 Base-Backbone interact. energy: -0.103 local terms energy: -249.530747 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -55.385 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -64.033 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: 2, replica: 10 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -729.973550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.973550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.973550 (E_RNA) where: Base-Base interactions energy: -496.591 where: short stacking energy: -210.553 Base-Backbone interact. energy: -2.206 local terms energy: -231.176353 where: bonds (distance) C4'-P energy: -42.598 bonds (distance) P-C4' energy: -44.152 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -62.585 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: 3, replica: 4 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -713.289366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.289366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.289366 (E_RNA) where: Base-Base interactions energy: -488.101 where: short stacking energy: -208.085 Base-Backbone interact. energy: -1.465 local terms energy: -223.723759 where: bonds (distance) C4'-P energy: -41.027 bonds (distance) P-C4' energy: -39.957 flat angles C4'-P-C4' energy: -49.851 flat angles P-C4'-P energy: -28.593 tors. eta vs tors. theta energy: -64.296 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: 9 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -645.125651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.125651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.125651 (E_RNA) where: Base-Base interactions energy: -427.469 where: short stacking energy: -188.665 Base-Backbone interact. energy: -1.264 local terms energy: -216.392128 where: bonds (distance) C4'-P energy: -34.065 bonds (distance) P-C4' energy: -47.239 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -54.069 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: 8 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -536.755515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.755515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.755515 (E_RNA) where: Base-Base interactions energy: -345.165 where: short stacking energy: -153.726 Base-Backbone interact. energy: -0.459 local terms energy: -191.131396 where: bonds (distance) C4'-P energy: -40.737 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -33.735 tors. eta vs tors. theta energy: -33.141 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: 6 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -490.199990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.199990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.199990 (E_RNA) where: Base-Base interactions energy: -299.896 where: short stacking energy: -137.600 Base-Backbone interact. energy: -1.437 local terms energy: -188.867296 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -46.976 flat angles C4'-P-C4' energy: -40.909 flat angles P-C4'-P energy: -29.180 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: 7, replica: 2 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -497.214629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.214629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.214629 (E_RNA) where: Base-Base interactions energy: -336.930 where: short stacking energy: -149.286 Base-Backbone interact. energy: -0.961 local terms energy: -159.323273 where: bonds (distance) C4'-P energy: -19.886 bonds (distance) P-C4' energy: -38.365 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -25.361 tors. eta vs tors. theta energy: -29.215 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: 8, replica: 1 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -423.960957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.960957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.960957 (E_RNA) where: Base-Base interactions energy: -249.976 where: short stacking energy: -122.443 Base-Backbone interact. energy: -0.323 local terms energy: -173.661015 where: bonds (distance) C4'-P energy: -36.849 bonds (distance) P-C4' energy: -38.475 flat angles C4'-P-C4' energy: -43.839 flat angles P-C4'-P energy: -26.178 tors. eta vs tors. theta energy: -28.319 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: 9, replica: 5 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -248.379965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.379965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.379965 (E_RNA) where: Base-Base interactions energy: -111.076 where: short stacking energy: -78.448 Base-Backbone interact. energy: -1.203 local terms energy: -136.101035 where: bonds (distance) C4'-P energy: -43.141 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -38.949 flat angles P-C4'-P energy: -19.527 tors. eta vs tors. theta energy: 1.768 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: 10, replica: 7 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -298.178855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.178855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.178855 (E_RNA) where: Base-Base interactions energy: -168.804 where: short stacking energy: -99.669 Base-Backbone interact. energy: -0.327 local terms energy: -129.047668 where: bonds (distance) C4'-P energy: -35.974 bonds (distance) P-C4' energy: -28.979 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -8.735 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: 1, replica: 3 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -770.469680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.469680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.469680 (E_RNA) where: Base-Base interactions energy: -529.209 where: short stacking energy: -221.652 Base-Backbone interact. energy: -0.779 local terms energy: -240.482419 where: bonds (distance) C4'-P energy: -47.241 bonds (distance) P-C4' energy: -45.822 flat angles C4'-P-C4' energy: -47.880 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -68.312 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: 10 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -710.864461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.864461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.864461 (E_RNA) where: Base-Base interactions energy: -489.825 where: short stacking energy: -213.905 Base-Backbone interact. energy: -1.418 local terms energy: -219.621268 where: bonds (distance) C4'-P energy: -34.951 bonds (distance) P-C4' energy: -45.407 flat angles C4'-P-C4' energy: -48.526 flat angles P-C4'-P energy: -27.991 tors. eta vs tors. theta energy: -62.746 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: 4 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -684.849718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.849718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.849718 (E_RNA) where: Base-Base interactions energy: -467.211 where: short stacking energy: -205.952 Base-Backbone interact. energy: 0.900 local terms energy: -218.538799 where: bonds (distance) C4'-P energy: -38.316 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -44.490 flat angles P-C4'-P energy: -35.388 tors. eta vs tors. theta energy: -55.556 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: 9 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -640.924116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.924116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.924116 (E_RNA) where: Base-Base interactions energy: -435.873 where: short stacking energy: -192.084 Base-Backbone interact. energy: -1.008 local terms energy: -204.042651 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -43.026 flat angles C4'-P-C4' energy: -44.853 flat angles P-C4'-P energy: -28.708 tors. eta vs tors. theta energy: -49.193 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: 5, replica: 8 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -559.568167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.568167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.568167 (E_RNA) where: Base-Base interactions energy: -369.371 where: short stacking energy: -174.270 Base-Backbone interact. energy: -0.342 local terms energy: -189.855002 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -40.478 flat angles C4'-P-C4' energy: -47.238 flat angles P-C4'-P energy: -29.840 tors. eta vs tors. theta energy: -40.159 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: 2 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -514.328381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.328381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.328381 (E_RNA) where: Base-Base interactions energy: -336.259 where: short stacking energy: -153.258 Base-Backbone interact. energy: -2.031 local terms energy: -176.039023 where: bonds (distance) C4'-P energy: -39.861 bonds (distance) P-C4' energy: -47.038 flat angles C4'-P-C4' energy: -32.757 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -35.862 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: 7, replica: 6 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -482.330550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.330550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.330550 (E_RNA) where: Base-Base interactions energy: -303.739 where: short stacking energy: -142.308 Base-Backbone interact. energy: -0.792 local terms energy: -177.800012 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -37.417 flat angles C4'-P-C4' energy: -41.554 flat angles P-C4'-P energy: -29.873 tors. eta vs tors. theta energy: -35.893 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: 8, replica: 1 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -415.936204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.936204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.936204 (E_RNA) where: Base-Base interactions energy: -236.151 where: short stacking energy: -118.165 Base-Backbone interact. energy: -0.968 local terms energy: -178.816767 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -44.468 flat angles P-C4'-P energy: -28.703 tors. eta vs tors. theta energy: -25.102 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: 9, replica: 5 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -223.899394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.899394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.899394 (E_RNA) where: Base-Base interactions energy: -98.994 where: short stacking energy: -69.798 Base-Backbone interact. energy: 0.298 local terms energy: -125.204177 where: bonds (distance) C4'-P energy: -39.446 bonds (distance) P-C4' energy: -47.842 flat angles C4'-P-C4' energy: -21.667 flat angles P-C4'-P energy: -20.298 tors. eta vs tors. theta energy: 4.049 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: 7 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -315.802906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.802906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.802906 (E_RNA) where: Base-Base interactions energy: -167.058 where: short stacking energy: -99.983 Base-Backbone interact. energy: -0.949 local terms energy: -147.795922 where: bonds (distance) C4'-P energy: -29.729 bonds (distance) P-C4' energy: -31.981 flat angles C4'-P-C4' energy: -40.953 flat angles P-C4'-P energy: -25.317 tors. eta vs tors. theta energy: -19.815 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: 1, replica: 3 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -761.443422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.443422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.443422 (E_RNA) where: Base-Base interactions energy: -523.342 where: short stacking energy: -227.936 Base-Backbone interact. energy: -0.560 local terms energy: -237.541287 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -51.144 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -33.635 tors. eta vs tors. theta energy: -65.630 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: 10 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -709.578560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.578560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.578560 (E_RNA) where: Base-Base interactions energy: -482.747 where: short stacking energy: -203.245 Base-Backbone interact. energy: -1.911 local terms energy: -224.920213 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -45.768 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -61.592 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: 44 Temperature: 1.000000 Total energy: -696.597808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.597808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.597808 (E_RNA) where: Base-Base interactions energy: -490.494 where: short stacking energy: -198.855 Base-Backbone interact. energy: -1.254 local terms energy: -204.849907 where: bonds (distance) C4'-P energy: -43.400 bonds (distance) P-C4' energy: -32.899 flat angles C4'-P-C4' energy: -46.022 flat angles P-C4'-P energy: -27.664 tors. eta vs tors. theta energy: -54.866 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: 9 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -612.430874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430874 (E_RNA) where: Base-Base interactions energy: -411.864 where: short stacking energy: -179.144 Base-Backbone interact. energy: -1.356 local terms energy: -199.210921 where: bonds (distance) C4'-P energy: -35.280 bonds (distance) P-C4' energy: -42.918 flat angles C4'-P-C4' energy: -45.626 flat angles P-C4'-P energy: -30.972 tors. eta vs tors. theta energy: -44.415 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: 5, replica: 8 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -580.753387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.753387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.753387 (E_RNA) where: Base-Base interactions energy: -376.892 where: short stacking energy: -168.783 Base-Backbone interact. energy: 1.225 local terms energy: -205.086504 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -37.908 flat angles P-C4'-P energy: -31.026 tors. eta vs tors. theta energy: -50.013 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: 6, replica: 2 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -546.846503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.846503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.846503 (E_RNA) where: Base-Base interactions energy: -357.267 where: short stacking energy: -163.986 Base-Backbone interact. energy: -1.375 local terms energy: -188.205215 where: bonds (distance) C4'-P energy: -42.761 bonds (distance) P-C4' energy: -37.255 flat angles C4'-P-C4' energy: -45.240 flat angles P-C4'-P energy: -18.726 tors. eta vs tors. theta energy: -44.223 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: 6 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -515.064291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.064291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.064291 (E_RNA) where: Base-Base interactions energy: -330.216 where: short stacking energy: -147.211 Base-Backbone interact. energy: -0.416 local terms energy: -184.433063 where: bonds (distance) C4'-P energy: -35.934 bonds (distance) P-C4' energy: -43.669 flat angles C4'-P-C4' energy: -43.017 flat angles P-C4'-P energy: -20.836 tors. eta vs tors. theta energy: -40.978 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: 1 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -435.460501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.460501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.460501 (E_RNA) where: Base-Base interactions energy: -275.172 where: short stacking energy: -133.078 Base-Backbone interact. energy: -2.828 local terms energy: -157.460467 where: bonds (distance) C4'-P energy: -33.103 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -28.568 flat angles P-C4'-P energy: -30.876 tors. eta vs tors. theta energy: -24.162 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: 7 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -276.217138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.217138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.217138 (E_RNA) where: Base-Base interactions energy: -134.118 where: short stacking energy: -85.460 Base-Backbone interact. energy: 0.402 local terms energy: -142.500535 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -41.733 flat angles P-C4'-P energy: -17.138 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: 10, replica: 5 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -196.888811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.888811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.888811 (E_RNA) where: Base-Base interactions energy: -67.873 where: short stacking energy: -61.733 Base-Backbone interact. energy: 4.433 local terms energy: -133.448789 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -37.580 flat angles P-C4'-P energy: -21.575 tors. eta vs tors. theta energy: 1.049 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: 1, replica: 3 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -757.128394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.128394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.128394 (E_RNA) where: Base-Base interactions energy: -510.865 where: short stacking energy: -227.287 Base-Backbone interact. energy: 2.068 local terms energy: -248.330714 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -50.516 flat angles C4'-P-C4' energy: -52.031 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -65.922 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: 4 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -721.663463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.663463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.663463 (E_RNA) where: Base-Base interactions energy: -487.807 where: short stacking energy: -212.605 Base-Backbone interact. energy: -1.162 local terms energy: -232.694057 where: bonds (distance) C4'-P energy: -33.526 bonds (distance) P-C4' energy: -39.759 flat angles C4'-P-C4' energy: -54.505 flat angles P-C4'-P energy: -41.633 tors. eta vs tors. theta energy: -63.271 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: 3, replica: 10 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -680.824151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.824151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.824151 (E_RNA) where: Base-Base interactions energy: -452.949 where: short stacking energy: -202.132 Base-Backbone interact. energy: -2.656 local terms energy: -225.218717 where: bonds (distance) C4'-P energy: -45.053 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -44.802 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -60.279 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: 4, replica: 9 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -618.575526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.575526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.575526 (E_RNA) where: Base-Base interactions energy: -423.399 where: short stacking energy: -183.093 Base-Backbone interact. energy: -0.804 local terms energy: -194.371629 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -33.984 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -29.437 tors. eta vs tors. theta energy: -41.693 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: 8 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -567.278986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.278986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.278986 (E_RNA) where: Base-Base interactions energy: -367.558 where: short stacking energy: -164.415 Base-Backbone interact. energy: -0.291 local terms energy: -199.429904 where: bonds (distance) C4'-P energy: -42.160 bonds (distance) P-C4' energy: -43.390 flat angles C4'-P-C4' energy: -47.843 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -35.911 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: 6 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -513.417420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.417420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.417420 (E_RNA) where: Base-Base interactions energy: -329.300 where: short stacking energy: -150.861 Base-Backbone interact. energy: 1.302 local terms energy: -185.419780 where: bonds (distance) C4'-P energy: -47.618 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -32.169 flat angles P-C4'-P energy: -30.221 tors. eta vs tors. theta energy: -35.402 Dist. restrs. and SS energy: 0.000 (S_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: 45 Temperature: 1.200000 Total energy: -533.225043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.225043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.225043 (E_RNA) where: Base-Base interactions energy: -367.880 where: short stacking energy: -128.129 Base-Backbone interact. energy: 4.945 local terms energy: -170.290006 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -39.389 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -21.046 tors. eta vs tors. theta energy: -31.052 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: 8, replica: 1 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -391.533203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.533203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.533203 (E_RNA) where: Base-Base interactions energy: -238.566 where: short stacking energy: -117.805 Base-Backbone interact. energy: -0.872 local terms energy: -152.094668 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -34.315 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -28.386 tors. eta vs tors. theta energy: -10.491 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: 9, replica: 7 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -294.622131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.622131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.622131 (E_RNA) where: Base-Base interactions energy: -168.977 where: short stacking energy: -81.991 Base-Backbone interact. energy: 1.775 local terms energy: -127.420562 where: bonds (distance) C4'-P energy: -31.157 bonds (distance) P-C4' energy: -38.140 flat angles C4'-P-C4' energy: -30.872 flat angles P-C4'-P energy: -17.302 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: 5 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -249.540846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.540846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.540846 (E_RNA) where: Base-Base interactions energy: -126.818 where: short stacking energy: -55.256 Base-Backbone interact. energy: -1.306 local terms energy: -121.417656 where: bonds (distance) C4'-P energy: -17.668 bonds (distance) P-C4' energy: -46.201 flat angles C4'-P-C4' energy: -35.904 flat angles P-C4'-P energy: -16.427 tors. eta vs tors. theta energy: -5.218 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: 1, replica: 4 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -747.515724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.515724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.515724 (E_RNA) where: Base-Base interactions energy: -511.297 where: short stacking energy: -227.999 Base-Backbone interact. energy: -0.503 local terms energy: -235.715382 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -50.691 flat angles C4'-P-C4' energy: -44.604 flat angles P-C4'-P energy: -29.064 tors. eta vs tors. theta energy: -64.757 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: 2, replica: 3 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -732.473315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.473315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.473315 (E_RNA) where: Base-Base interactions energy: -490.729 where: short stacking energy: -220.167 Base-Backbone interact. energy: -0.739 local terms energy: -241.005364 where: bonds (distance) C4'-P energy: -38.226 bonds (distance) P-C4' energy: -47.793 flat angles C4'-P-C4' energy: -55.477 flat angles P-C4'-P energy: -35.600 tors. eta vs tors. theta energy: -63.909 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: 46 Temperature: 1.000000 Total energy: -698.229195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.229195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.229195 (E_RNA) where: Base-Base interactions energy: -470.185 where: short stacking energy: -209.684 Base-Backbone interact. energy: -1.532 local terms energy: -226.512749 where: bonds (distance) C4'-P energy: -34.591 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -36.217 tors. eta vs tors. theta energy: -60.856 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: 4, replica: 9 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -618.596016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.596016 (E_RNA) where: Base-Base interactions energy: -416.717 where: short stacking energy: -175.886 Base-Backbone interact. energy: 0.999 local terms energy: -202.878191 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -50.855 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -30.684 tors. eta vs tors. theta energy: -40.659 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: 5, replica: 8 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -568.465363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.465363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.465363 (E_RNA) where: Base-Base interactions energy: -369.395 where: short stacking energy: -159.109 Base-Backbone interact. energy: -0.328 local terms energy: -198.742113 where: bonds (distance) C4'-P energy: -38.736 bonds (distance) P-C4' energy: -42.580 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -31.378 tors. eta vs tors. theta energy: -41.431 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: 6, replica: 6 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -501.407105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.407105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.407105 (E_RNA) where: Base-Base interactions energy: -324.278 where: short stacking energy: -155.610 Base-Backbone interact. energy: -0.834 local terms energy: -176.295795 where: bonds (distance) C4'-P energy: -40.146 bonds (distance) P-C4' energy: -29.978 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -37.333 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: 2 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -562.647801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.647801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.647801 (E_RNA) where: Base-Base interactions energy: -366.231 where: short stacking energy: -162.302 Base-Backbone interact. energy: 1.053 local terms energy: -197.469003 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -39.936 flat angles C4'-P-C4' energy: -47.058 flat angles P-C4'-P energy: -22.676 tors. eta vs tors. theta energy: -41.249 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: 8, replica: 1 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -396.120987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.120987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.120987 (E_RNA) where: Base-Base interactions energy: -242.135 where: short stacking energy: -103.937 Base-Backbone interact. energy: 0.693 local terms energy: -154.678942 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -41.548 flat angles P-C4'-P energy: -28.321 tors. eta vs tors. theta energy: -8.732 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: 9, replica: 7 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -309.695385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.695385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.695385 (E_RNA) where: Base-Base interactions energy: -155.639 where: short stacking energy: -83.609 Base-Backbone interact. energy: -1.016 local terms energy: -153.040546 where: bonds (distance) C4'-P energy: -39.596 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -28.964 tors. eta vs tors. theta energy: -5.284 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: 10, replica: 5 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -268.465545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.465545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.465545 (E_RNA) where: Base-Base interactions energy: -128.763 where: short stacking energy: -82.170 Base-Backbone interact. energy: 2.172 local terms energy: -141.874624 where: bonds (distance) C4'-P energy: -40.704 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -33.525 flat angles P-C4'-P energy: -19.349 tors. eta vs tors. theta energy: -8.414 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: 1, replica: 4 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -747.368387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.368387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.368387 (E_RNA) where: Base-Base interactions energy: -515.066 where: short stacking energy: -217.365 Base-Backbone interact. energy: -0.737 local terms energy: -231.565739 where: bonds (distance) C4'-P energy: -44.822 bonds (distance) P-C4' energy: -40.218 flat angles C4'-P-C4' energy: -47.530 flat angles P-C4'-P energy: -32.415 tors. eta vs tors. theta energy: -66.580 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: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -706.965152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.965152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.965152 (E_RNA) where: Base-Base interactions energy: -481.963 where: short stacking energy: -192.525 Base-Backbone interact. energy: -4.008 local terms energy: -220.994254 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -46.759 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -56.508 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: 3 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -717.915160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.915160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.915160 (E_RNA) where: Base-Base interactions energy: -493.683 where: short stacking energy: -206.178 Base-Backbone interact. energy: -0.490 local terms energy: -223.742430 where: bonds (distance) C4'-P energy: -40.824 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -35.489 tors. eta vs tors. theta energy: -59.183 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: 4, replica: 9 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -652.173412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.173412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.173412 (E_RNA) where: Base-Base interactions energy: -440.271 where: short stacking energy: -189.053 Base-Backbone interact. energy: -1.367 local terms energy: -210.535926 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -42.672 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -583.976734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.976734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.976734 (E_RNA) where: Base-Base interactions energy: -384.353 where: short stacking energy: -168.862 Base-Backbone interact. energy: -0.734 local terms energy: -198.889804 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -36.857 flat angles C4'-P-C4' energy: -52.795 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: -41.325 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: 6, replica: 2 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -542.618940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.618940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.618940 (E_RNA) where: Base-Base interactions energy: -356.476 where: short stacking energy: -169.533 Base-Backbone interact. energy: -0.577 local terms energy: -185.565672 where: bonds (distance) C4'-P energy: -40.641 bonds (distance) P-C4' energy: -36.876 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -42.021 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: 7, replica: 6 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -499.364254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.364254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.364254 (E_RNA) where: Base-Base interactions energy: -311.229 where: short stacking energy: -150.302 Base-Backbone interact. energy: 0.089 local terms energy: -188.223443 where: bonds (distance) C4'-P energy: -39.761 bonds (distance) P-C4' energy: -48.983 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -28.192 tors. eta vs tors. theta energy: -32.111 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: 8, replica: 7 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -314.616090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.616090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.616090 (E_RNA) where: Base-Base interactions energy: -167.088 where: short stacking energy: -91.413 Base-Backbone interact. energy: -0.911 local terms energy: -146.616874 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -40.415 flat angles C4'-P-C4' energy: -38.705 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: -16.520 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: 9, replica: 1 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -337.122271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.122271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.122271 (E_RNA) where: Base-Base interactions energy: -192.077 where: short stacking energy: -94.322 Base-Backbone interact. energy: -0.854 local terms energy: -144.191948 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -26.755 flat angles P-C4'-P energy: -24.870 tors. eta vs tors. theta energy: -14.738 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: 5 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -276.116330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.116330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.116330 (E_RNA) where: Base-Base interactions energy: -135.916 where: short stacking energy: -82.416 Base-Backbone interact. energy: -1.131 local terms energy: -139.069761 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -40.778 flat angles C4'-P-C4' energy: -29.529 flat angles P-C4'-P energy: -20.592 tors. eta vs tors. theta energy: -3.157 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: 4 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -734.328422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.328422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.328422 (E_RNA) where: Base-Base interactions energy: -497.357 where: short stacking energy: -210.174 Base-Backbone interact. energy: -0.968 local terms energy: -236.003659 where: bonds (distance) C4'-P energy: -45.950 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -63.831 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: 10 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -717.208464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.208464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.208464 (E_RNA) where: Base-Base interactions energy: -490.100 where: short stacking energy: -193.324 Base-Backbone interact. energy: -1.969 local terms energy: -225.139010 where: bonds (distance) C4'-P energy: -47.937 bonds (distance) P-C4' energy: -42.945 flat angles C4'-P-C4' energy: -41.059 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -57.443 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: 3, replica: 3 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -734.626242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.626242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.626242 (E_RNA) where: Base-Base interactions energy: -506.131 where: short stacking energy: -220.340 Base-Backbone interact. energy: -1.111 local terms energy: -227.384079 where: bonds (distance) C4'-P energy: -43.900 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -40.013 flat angles P-C4'-P energy: -29.775 tors. eta vs tors. theta energy: -69.006 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: 9 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -621.548144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.548144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.548144 (E_RNA) where: Base-Base interactions energy: -417.086 where: short stacking energy: -161.249 Base-Backbone interact. energy: 0.803 local terms energy: -205.265878 where: bonds (distance) C4'-P energy: -39.621 bonds (distance) P-C4' energy: -46.015 flat angles C4'-P-C4' energy: -45.179 flat angles P-C4'-P energy: -30.537 tors. eta vs tors. theta energy: -43.914 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: 48 Temperature: 1.100000 Total energy: -585.779688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.779688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.779688 (E_RNA) where: Base-Base interactions energy: -388.595 where: short stacking energy: -170.338 Base-Backbone interact. energy: -0.702 local terms energy: -196.482739 where: bonds (distance) C4'-P energy: -40.275 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -45.839 flat angles P-C4'-P energy: -22.339 tors. eta vs tors. theta energy: -43.742 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: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -549.615593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.615593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.615593 (E_RNA) where: Base-Base interactions energy: -355.551 where: short stacking energy: -153.610 Base-Backbone interact. energy: -0.333 local terms energy: -193.731011 where: bonds (distance) C4'-P energy: -39.692 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -24.622 tors. eta vs tors. theta energy: -37.437 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: 7, replica: 6 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -481.294333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.294333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.294333 (E_RNA) where: Base-Base interactions energy: -307.415 where: short stacking energy: -140.847 Base-Backbone interact. energy: -0.388 local terms energy: -173.492173 where: bonds (distance) C4'-P energy: -37.441 bonds (distance) P-C4' energy: -39.387 flat angles C4'-P-C4' energy: -41.644 flat angles P-C4'-P energy: -16.045 tors. eta vs tors. theta energy: -38.976 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: 8, replica: 7 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -350.155166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.155166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.155166 (E_RNA) where: Base-Base interactions energy: -176.964 where: short stacking energy: -81.841 Base-Backbone interact. energy: -0.344 local terms energy: -172.847206 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -43.623 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -24.278 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: 9, replica: 1 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -348.133809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.133809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.133809 (E_RNA) where: Base-Base interactions energy: -188.229 where: short stacking energy: -86.213 Base-Backbone interact. energy: 2.269 local terms energy: -162.174039 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -39.784 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -11.827 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: 10, replica: 5 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -273.002107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.002107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.002107 (E_RNA) where: Base-Base interactions energy: -130.528 where: short stacking energy: -75.431 Base-Backbone interact. energy: 1.995 local terms energy: -144.469311 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -34.341 flat angles P-C4'-P energy: -26.068 tors. eta vs tors. theta energy: -4.312 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: 1, replica: 4 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -749.880573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.880573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.880573 (E_RNA) where: Base-Base interactions energy: -505.549 where: short stacking energy: -230.328 Base-Backbone interact. energy: -1.040 local terms energy: -243.291543 where: bonds (distance) C4'-P energy: -47.416 bonds (distance) P-C4' energy: -54.540 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -26.688 tors. eta vs tors. theta energy: -67.020 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: 2, replica: 3 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -743.848370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.848370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.848370 (E_RNA) where: Base-Base interactions energy: -489.595 where: short stacking energy: -221.784 Base-Backbone interact. energy: -1.884 local terms energy: -252.368772 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -50.646 flat angles C4'-P-C4' energy: -49.972 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -72.438 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: 3, replica: 10 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -712.308878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.308878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.308878 (E_RNA) where: Base-Base interactions energy: -486.392 where: short stacking energy: -203.279 Base-Backbone interact. energy: -2.678 local terms energy: -223.239534 where: bonds (distance) C4'-P energy: -39.048 bonds (distance) P-C4' energy: -48.229 flat angles C4'-P-C4' energy: -48.491 flat angles P-C4'-P energy: -29.501 tors. eta vs tors. theta energy: -57.970 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: 9 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -645.634537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.634537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.634537 (E_RNA) where: Base-Base interactions energy: -429.696 where: short stacking energy: -182.014 Base-Backbone interact. energy: -1.966 local terms energy: -213.972552 where: bonds (distance) C4'-P energy: -42.053 bonds (distance) P-C4' energy: -41.469 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -32.923 tors. eta vs tors. theta energy: -51.565 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: 2 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -605.972755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.972755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.972755 (E_RNA) where: Base-Base interactions energy: -398.267 where: short stacking energy: -177.429 Base-Backbone interact. energy: -0.830 local terms energy: -206.875254 where: bonds (distance) C4'-P energy: -38.433 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -48.299 flat angles P-C4'-P energy: -26.161 tors. eta vs tors. theta energy: -50.668 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -554.747772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.747772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.747772 (E_RNA) where: Base-Base interactions energy: -372.610 where: short stacking energy: -162.395 Base-Backbone interact. energy: -0.988 local terms energy: -181.149256 where: bonds (distance) C4'-P energy: -41.918 bonds (distance) P-C4' energy: -35.673 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -28.923 tors. eta vs tors. theta energy: -36.265 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: 7, replica: 6 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -480.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.475157 (E_RNA) where: Base-Base interactions energy: -297.285 where: short stacking energy: -134.212 Base-Backbone interact. energy: 2.580 local terms energy: -185.770319 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -44.517 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -26.696 tors. eta vs tors. theta energy: -33.345 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: 7 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -391.717658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.717658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.717658 (E_RNA) where: Base-Base interactions energy: -244.088 where: short stacking energy: -105.896 Base-Backbone interact. energy: -1.072 local terms energy: -146.557125 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -37.579 flat angles C4'-P-C4' energy: -29.369 flat angles P-C4'-P energy: -18.804 tors. eta vs tors. theta energy: -12.128 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: 9, replica: 1 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -282.531676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.531676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.531676 (E_RNA) where: Base-Base interactions energy: -142.251 where: short stacking energy: -89.510 Base-Backbone interact. energy: -0.425 local terms energy: -139.854783 where: bonds (distance) C4'-P energy: -33.812 bonds (distance) P-C4' energy: -48.172 flat angles C4'-P-C4' energy: -29.185 flat angles P-C4'-P energy: -18.271 tors. eta vs tors. theta energy: -10.413 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: 5 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -273.402691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.402691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.402691 (E_RNA) where: Base-Base interactions energy: -131.561 where: short stacking energy: -74.527 Base-Backbone interact. energy: 2.444 local terms energy: -144.285909 where: bonds (distance) C4'-P energy: -35.819 bonds (distance) P-C4' energy: -45.095 flat angles C4'-P-C4' energy: -38.682 flat angles P-C4'-P energy: -17.442 tors. eta vs tors. theta energy: -7.248 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: 1, replica: 4 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -735.250041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.250041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.250041 (E_RNA) where: Base-Base interactions energy: -491.299 where: short stacking energy: -209.912 Base-Backbone interact. energy: -0.453 local terms energy: -243.498182 where: bonds (distance) C4'-P energy: -47.398 bonds (distance) P-C4' energy: -48.749 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -33.095 tors. eta vs tors. theta energy: -62.121 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: 2, replica: 3 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -740.775904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.775904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.775904 (E_RNA) where: Base-Base interactions energy: -502.313 where: short stacking energy: -211.082 Base-Backbone interact. energy: -0.817 local terms energy: -237.646197 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -42.061 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -63.345 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: 10 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -701.352987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.352987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.352987 (E_RNA) where: Base-Base interactions energy: -490.323 where: short stacking energy: -208.192 Base-Backbone interact. energy: -0.345 local terms energy: -210.684124 where: bonds (distance) C4'-P energy: -31.345 bonds (distance) P-C4' energy: -47.572 flat angles C4'-P-C4' energy: -43.959 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -59.954 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: 4, replica: 9 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -644.764352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.764352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.764352 (E_RNA) where: Base-Base interactions energy: -443.197 where: short stacking energy: -167.282 Base-Backbone interact. energy: -0.928 local terms energy: -200.639743 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -33.495 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -29.355 tors. eta vs tors. theta energy: -46.280 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -580.133189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.133189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.133189 (E_RNA) where: Base-Base interactions energy: -377.171 where: short stacking energy: -170.593 Base-Backbone interact. energy: -1.735 local terms energy: -201.227195 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -43.738 flat angles C4'-P-C4' energy: -35.684 flat angles P-C4'-P energy: -29.307 tors. eta vs tors. theta energy: -51.565 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: 2 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -605.515287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.515287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.515287 (E_RNA) where: Base-Base interactions energy: -398.682 where: short stacking energy: -168.957 Base-Backbone interact. energy: -0.391 local terms energy: -206.442519 where: bonds (distance) C4'-P energy: -39.816 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -55.262 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -47.204 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: 7, replica: 7 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -429.297907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.297907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.297907 (E_RNA) where: Base-Base interactions energy: -247.405 where: short stacking energy: -110.748 Base-Backbone interact. energy: 0.037 local terms energy: -181.930414 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -41.167 flat angles C4'-P-C4' energy: -43.707 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -25.732 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: 6 ===================================== Write number: 50 Temperature: 1.250000 Total energy: -452.985281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.985281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.985281 (E_RNA) where: Base-Base interactions energy: -283.616 where: short stacking energy: -141.224 Base-Backbone interact. energy: 1.472 local terms energy: -170.840724 where: bonds (distance) C4'-P energy: -39.581 bonds (distance) P-C4' energy: -33.563 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -34.619 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: 9, replica: 5 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -289.214734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.214734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.214734 (E_RNA) where: Base-Base interactions energy: -145.010 where: short stacking energy: -89.175 Base-Backbone interact. energy: -2.001 local terms energy: -142.203415 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -37.876 flat angles C4'-P-C4' energy: -24.649 flat angles P-C4'-P energy: -19.465 tors. eta vs tors. theta energy: -16.363 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: 10, replica: 1 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -272.466727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.466727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.466727 (E_RNA) where: Base-Base interactions energy: -125.980 where: short stacking energy: -76.021 Base-Backbone interact. energy: -0.432 local terms energy: -146.054914 where: bonds (distance) C4'-P energy: -28.799 bonds (distance) P-C4' energy: -44.059 flat angles C4'-P-C4' energy: -46.447 flat angles P-C4'-P energy: -20.506 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: 4 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -764.497992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.497992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.497992 (E_RNA) where: Base-Base interactions energy: -524.771 where: short stacking energy: -236.501 Base-Backbone interact. energy: -0.698 local terms energy: -239.028823 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -53.718 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -67.224 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: 2, replica: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -710.357689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.357689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.357689 (E_RNA) where: Base-Base interactions energy: -483.190 where: short stacking energy: -219.591 Base-Backbone interact. energy: 2.219 local terms energy: -229.387353 where: bonds (distance) C4'-P energy: -33.767 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -51.629 flat angles P-C4'-P energy: -39.910 tors. eta vs tors. theta energy: -59.289 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: 3 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -719.496452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.496452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.496452 (E_RNA) where: Base-Base interactions energy: -493.433 where: short stacking energy: -225.541 Base-Backbone interact. energy: -1.221 local terms energy: -224.842214 where: bonds (distance) C4'-P energy: -34.898 bonds (distance) P-C4' energy: -42.293 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -37.965 tors. eta vs tors. theta energy: -62.580 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: 4, replica: 9 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -681.013668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.013668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.013668 (E_RNA) where: Base-Base interactions energy: -473.885 where: short stacking energy: -187.021 Base-Backbone interact. energy: 1.590 local terms energy: -208.718088 where: bonds (distance) C4'-P energy: -47.427 bonds (distance) P-C4' energy: -31.542 flat angles C4'-P-C4' energy: -44.017 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -49.292 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: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -567.723271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.723271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.723271 (E_RNA) where: Base-Base interactions energy: -371.578 where: short stacking energy: -159.166 Base-Backbone interact. energy: 0.368 local terms energy: -196.513212 where: bonds (distance) C4'-P energy: -44.592 bonds (distance) P-C4' energy: -46.893 flat angles C4'-P-C4' energy: -40.236 flat angles P-C4'-P energy: -22.392 tors. eta vs tors. theta energy: -42.400 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: 6, replica: 2 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -579.513960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.513960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.513960 (E_RNA) where: Base-Base interactions energy: -391.832 where: short stacking energy: -171.393 Base-Backbone interact. energy: -0.813 local terms energy: -186.869453 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -39.032 flat angles P-C4'-P energy: -32.378 tors. eta vs tors. theta energy: -39.077 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: 7 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -404.486232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.486232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.486232 (E_RNA) where: Base-Base interactions energy: -262.919 where: short stacking energy: -112.557 Base-Backbone interact. energy: -0.767 local terms energy: -140.800337 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -32.635 flat angles C4'-P-C4' energy: -21.263 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -20.164 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: 8, replica: 6 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -455.892749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.892749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.892749 (E_RNA) where: Base-Base interactions energy: -300.258 where: short stacking energy: -121.424 Base-Backbone interact. energy: 0.977 local terms energy: -156.611781 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -44.052 flat angles C4'-P-C4' energy: -30.603 flat angles P-C4'-P energy: -25.392 tors. eta vs tors. theta energy: -24.067 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: 5 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -274.041329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.041329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.041329 (E_RNA) where: Base-Base interactions energy: -130.744 where: short stacking energy: -79.750 Base-Backbone interact. energy: 0.643 local terms energy: -143.940398 where: bonds (distance) C4'-P energy: -34.461 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -5.375 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: 1 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -315.876606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.876606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.876606 (E_RNA) where: Base-Base interactions energy: -174.218 where: short stacking energy: -97.962 Base-Backbone interact. energy: -1.785 local terms energy: -139.872902 where: bonds (distance) C4'-P energy: -33.162 bonds (distance) P-C4' energy: -38.474 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -12.870 tors. eta vs tors. theta energy: -21.056 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: 1, replica: 4 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -739.360952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.360952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.360952 (E_RNA) where: Base-Base interactions energy: -509.099 where: short stacking energy: -227.242 Base-Backbone interact. energy: 1.449 local terms energy: -231.710790 where: bonds (distance) C4'-P energy: -50.654 bonds (distance) P-C4' energy: -44.836 flat angles C4'-P-C4' energy: -49.872 flat angles P-C4'-P energy: -30.055 tors. eta vs tors. theta energy: -56.293 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: 2, replica: 10 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -714.970672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.970672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.970672 (E_RNA) where: Base-Base interactions energy: -496.957 where: short stacking energy: -219.515 Base-Backbone interact. energy: -1.444 local terms energy: -216.569910 where: bonds (distance) C4'-P energy: -36.031 bonds (distance) P-C4' energy: -43.331 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -32.457 tors. eta vs tors. theta energy: -62.249 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: 3, replica: 9 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -717.952451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.952451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.952451 (E_RNA) where: Base-Base interactions energy: -501.865 where: short stacking energy: -203.702 Base-Backbone interact. energy: -1.813 local terms energy: -214.273866 where: bonds (distance) C4'-P energy: -30.513 bonds (distance) P-C4' energy: -48.657 flat angles C4'-P-C4' energy: -51.013 flat angles P-C4'-P energy: -34.176 tors. eta vs tors. theta energy: -49.915 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: 4, replica: 3 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -702.998527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.998527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.998527 (E_RNA) where: Base-Base interactions energy: -471.452 where: short stacking energy: -197.437 Base-Backbone interact. energy: -0.674 local terms energy: -230.872541 where: bonds (distance) C4'-P energy: -41.517 bonds (distance) P-C4' energy: -50.052 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -32.907 tors. eta vs tors. theta energy: -59.198 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: 2 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -621.388376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.388376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.388376 (E_RNA) where: Base-Base interactions energy: -411.674 where: short stacking energy: -182.201 Base-Backbone interact. energy: -0.409 local terms energy: -209.305276 where: bonds (distance) C4'-P energy: -36.338 bonds (distance) P-C4' energy: -41.267 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -47.519 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: 6, replica: 8 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -553.241840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.241840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.241840 (E_RNA) where: Base-Base interactions energy: -361.549 where: short stacking energy: -150.853 Base-Backbone interact. energy: -3.100 local terms energy: -188.593205 where: bonds (distance) C4'-P energy: -36.724 bonds (distance) P-C4' energy: -49.217 flat angles C4'-P-C4' energy: -35.948 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -37.562 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: 7, replica: 6 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -497.502886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.502886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.502886 (E_RNA) where: Base-Base interactions energy: -323.080 where: short stacking energy: -141.465 Base-Backbone interact. energy: -1.206 local terms energy: -173.216424 where: bonds (distance) C4'-P energy: -23.911 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -19.553 tors. eta vs tors. theta energy: -36.873 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: 7 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -391.935271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.935271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.935271 (E_RNA) where: Base-Base interactions energy: -240.338 where: short stacking energy: -121.997 Base-Backbone interact. energy: 2.145 local terms energy: -153.742871 where: bonds (distance) C4'-P energy: -33.975 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -24.897 tors. eta vs tors. theta energy: -15.225 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: 9, replica: 5 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -270.955883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.955883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.955883 (E_RNA) where: Base-Base interactions energy: -144.577 where: short stacking energy: -92.578 Base-Backbone interact. energy: -2.018 local terms energy: -124.361133 where: bonds (distance) C4'-P energy: -26.465 bonds (distance) P-C4' energy: -45.599 flat angles C4'-P-C4' energy: -31.735 flat angles P-C4'-P energy: -19.479 tors. eta vs tors. theta energy: -1.084 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: 1 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -291.424697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.424697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.424697 (E_RNA) where: Base-Base interactions energy: -142.432 where: short stacking energy: -93.770 Base-Backbone interact. energy: -2.150 local terms energy: -146.843580 where: bonds (distance) C4'-P energy: -32.319 bonds (distance) P-C4' energy: -42.158 flat angles C4'-P-C4' energy: -41.948 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -17.495 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: 4 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -730.323553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.323553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.323553 (E_RNA) where: Base-Base interactions energy: -491.576 where: short stacking energy: -210.598 Base-Backbone interact. energy: -1.064 local terms energy: -237.683981 where: bonds (distance) C4'-P energy: -49.389 bonds (distance) P-C4' energy: -34.077 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -36.151 tors. eta vs tors. theta energy: -64.702 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: 2, replica: 9 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -752.563304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.563304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.563304 (E_RNA) where: Base-Base interactions energy: -515.857 where: short stacking energy: -199.336 Base-Backbone interact. energy: -0.397 local terms energy: -236.309227 where: bonds (distance) C4'-P energy: -49.155 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -53.519 flat angles P-C4'-P energy: -29.889 tors. eta vs tors. theta energy: -60.580 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: 3, replica: 10 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -691.965721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.965721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.965721 (E_RNA) where: Base-Base interactions energy: -465.841 where: short stacking energy: -199.991 Base-Backbone interact. energy: -1.792 local terms energy: -224.333223 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -40.868 flat angles C4'-P-C4' energy: -50.264 flat angles P-C4'-P energy: -32.105 tors. eta vs tors. theta energy: -61.124 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: 4, replica: 3 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -698.212719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.212719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.212719 (E_RNA) where: Base-Base interactions energy: -493.900 where: short stacking energy: -212.510 Base-Backbone interact. energy: -0.266 local terms energy: -204.046765 where: bonds (distance) C4'-P energy: -31.605 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -43.044 flat angles P-C4'-P energy: -31.458 tors. eta vs tors. theta energy: -57.867 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: 5, replica: 2 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -633.755747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.755747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.755747 (E_RNA) where: Base-Base interactions energy: -417.496 where: short stacking energy: -173.137 Base-Backbone interact. energy: -0.426 local terms energy: -215.834151 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -47.774 flat angles P-C4'-P energy: -38.590 tors. eta vs tors. theta energy: -35.466 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: 6, replica: 6 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -530.062642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.062642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.062642 (E_RNA) where: Base-Base interactions energy: -346.029 where: short stacking energy: -169.590 Base-Backbone interact. energy: -0.857 local terms energy: -183.176686 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -40.454 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -22.960 tors. eta vs tors. theta energy: -38.737 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: 7, replica: 8 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -517.525454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.525454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.525454 (E_RNA) where: Base-Base interactions energy: -350.902 where: short stacking energy: -150.366 Base-Backbone interact. energy: -0.157 local terms energy: -166.465832 where: bonds (distance) C4'-P energy: -28.491 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -39.177 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -33.596 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: 8, replica: 7 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -369.540326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.540326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.540326 (E_RNA) where: Base-Base interactions energy: -193.472 where: short stacking energy: -116.053 Base-Backbone interact. energy: -0.516 local terms energy: -175.551824 where: bonds (distance) C4'-P energy: -46.993 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -45.126 flat angles P-C4'-P energy: -25.438 tors. eta vs tors. theta energy: -14.374 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: 9, replica: 5 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -275.215858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.215858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.215858 (E_RNA) where: Base-Base interactions energy: -138.926 where: short stacking energy: -88.334 Base-Backbone interact. energy: 0.051 local terms energy: -136.340343 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -30.013 flat angles P-C4'-P energy: -20.330 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: 10, replica: 1 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -249.444639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.444639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.444639 (E_RNA) where: Base-Base interactions energy: -118.519 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.712 local terms energy: -130.213556 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -37.117 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -21.989 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: 1, replica: 9 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -754.730239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.730239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.730239 (E_RNA) where: Base-Base interactions energy: -533.718 where: short stacking energy: -210.870 Base-Backbone interact. energy: 0.326 local terms energy: -221.338376 where: bonds (distance) C4'-P energy: -38.607 bonds (distance) P-C4' energy: -45.295 flat angles C4'-P-C4' energy: -48.464 flat angles P-C4'-P energy: -34.800 tors. eta vs tors. theta energy: -54.172 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: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -732.606081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.606081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.606081 (E_RNA) where: Base-Base interactions energy: -493.115 where: short stacking energy: -213.570 Base-Backbone interact. energy: -1.275 local terms energy: -238.216757 where: bonds (distance) C4'-P energy: -47.141 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -49.534 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -62.457 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: 3, replica: 10 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -706.428130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.428130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.428130 (E_RNA) where: Base-Base interactions energy: -470.011 where: short stacking energy: -205.846 Base-Backbone interact. energy: 1.188 local terms energy: -237.605592 where: bonds (distance) C4'-P energy: -44.559 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -52.492 flat angles P-C4'-P energy: -37.786 tors. eta vs tors. theta energy: -57.799 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: 3 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -709.520981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.520981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.520981 (E_RNA) where: Base-Base interactions energy: -484.572 where: short stacking energy: -214.685 Base-Backbone interact. energy: 0.012 local terms energy: -224.961184 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -40.751 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -60.065 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: 2 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -606.110074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.110074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.110074 (E_RNA) where: Base-Base interactions energy: -405.153 where: short stacking energy: -171.868 Base-Backbone interact. energy: -0.561 local terms energy: -200.395893 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -31.359 flat angles C4'-P-C4' energy: -52.147 flat angles P-C4'-P energy: -31.243 tors. eta vs tors. theta energy: -48.089 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: 6, replica: 6 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -507.508512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.508512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.508512 (E_RNA) where: Base-Base interactions energy: -310.838 where: short stacking energy: -155.324 Base-Backbone interact. energy: 0.644 local terms energy: -197.314833 where: bonds (distance) C4'-P energy: -47.491 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -44.650 flat angles P-C4'-P energy: -25.429 tors. eta vs tors. theta energy: -41.996 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: 7, replica: 7 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -423.297710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.297710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.297710 (E_RNA) where: Base-Base interactions energy: -256.009 where: short stacking energy: -111.575 Base-Backbone interact. energy: -0.621 local terms energy: -166.667739 where: bonds (distance) C4'-P energy: -42.595 bonds (distance) P-C4' energy: -38.159 flat angles C4'-P-C4' energy: -35.486 flat angles P-C4'-P energy: -30.635 tors. eta vs tors. theta energy: -19.792 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: 8, replica: 8 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -512.563279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.563279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.563279 (E_RNA) where: Base-Base interactions energy: -340.140 where: short stacking energy: -165.608 Base-Backbone interact. energy: -1.692 local terms energy: -170.731522 where: bonds (distance) C4'-P energy: -38.108 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -29.555 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: 9, replica: 5 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -273.620656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.620656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.620656 (E_RNA) where: Base-Base interactions energy: -137.654 where: short stacking energy: -86.520 Base-Backbone interact. energy: 3.499 local terms energy: -139.466256 where: bonds (distance) C4'-P energy: -30.381 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -41.484 flat angles P-C4'-P energy: -15.737 tors. eta vs tors. theta energy: -9.787 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: 10, replica: 1 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -274.361701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.361701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.361701 (E_RNA) where: Base-Base interactions energy: -121.095 where: short stacking energy: -79.033 Base-Backbone interact. energy: -0.993 local terms energy: -152.273796 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -13.102 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: 1, replica: 9 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -762.765047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.765047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.765047 (E_RNA) where: Base-Base interactions energy: -530.554 where: short stacking energy: -207.492 Base-Backbone interact. energy: 0.123 local terms energy: -232.333858 where: bonds (distance) C4'-P energy: -50.079 bonds (distance) P-C4' energy: -51.414 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -26.883 tors. eta vs tors. theta energy: -57.845 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: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -711.182980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.182980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.182980 (E_RNA) where: Base-Base interactions energy: -494.056 where: short stacking energy: -208.902 Base-Backbone interact. energy: -1.296 local terms energy: -215.831047 where: bonds (distance) C4'-P energy: -33.609 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -50.642 flat angles P-C4'-P energy: -31.616 tors. eta vs tors. theta energy: -60.957 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: 3, replica: 10 ===================================== Write number: 55 Temperature: 1.000000 Total energy: -705.902909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.902909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.902909 (E_RNA) where: Base-Base interactions energy: -472.498 where: short stacking energy: -205.695 Base-Backbone interact. energy: -0.654 local terms energy: -232.750163 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -48.193 flat angles C4'-P-C4' energy: -43.336 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -65.254 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: 4, replica: 3 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -715.190865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.190865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.190865 (E_RNA) where: Base-Base interactions energy: -492.162 where: short stacking energy: -210.004 Base-Backbone interact. energy: -1.053 local terms energy: -221.976133 where: bonds (distance) C4'-P energy: -33.498 bonds (distance) P-C4' energy: -49.716 flat angles C4'-P-C4' energy: -42.933 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -66.232 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: 2 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -599.620258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.620258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.620258 (E_RNA) where: Base-Base interactions energy: -404.392 where: short stacking energy: -170.540 Base-Backbone interact. energy: -1.116 local terms energy: -194.111840 where: bonds (distance) C4'-P energy: -39.569 bonds (distance) P-C4' energy: -36.587 flat angles C4'-P-C4' energy: -48.251 flat angles P-C4'-P energy: -23.345 tors. eta vs tors. theta energy: -46.359 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: 6, replica: 6 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -510.417875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.417875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.417875 (E_RNA) where: Base-Base interactions energy: -330.950 where: short stacking energy: -153.211 Base-Backbone interact. energy: -0.906 local terms energy: -178.562252 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -37.570 flat angles C4'-P-C4' energy: -44.696 flat angles P-C4'-P energy: -32.263 tors. eta vs tors. theta energy: -36.266 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: 7, replica: 7 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -425.567377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.567377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.567377 (E_RNA) where: Base-Base interactions energy: -249.154 where: short stacking energy: -111.661 Base-Backbone interact. energy: -0.778 local terms energy: -175.635207 where: bonds (distance) C4'-P energy: -47.214 bonds (distance) P-C4' energy: -47.365 flat angles C4'-P-C4' energy: -42.129 flat angles P-C4'-P energy: -22.578 tors. eta vs tors. theta energy: -16.349 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: 8 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -520.394618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.394618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.394618 (E_RNA) where: Base-Base interactions energy: -339.437 where: short stacking energy: -151.684 Base-Backbone interact. energy: 0.409 local terms energy: -181.367075 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -48.250 flat angles C4'-P-C4' energy: -46.312 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -22.595 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: 9, replica: 5 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -273.819860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.819860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.819860 (E_RNA) where: Base-Base interactions energy: -132.803 where: short stacking energy: -77.786 Base-Backbone interact. energy: 1.573 local terms energy: -142.589436 where: bonds (distance) C4'-P energy: -39.371 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -30.338 flat angles P-C4'-P energy: -21.910 tors. eta vs tors. theta energy: -5.881 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: 10, replica: 1 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -197.265190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.265190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.265190 (E_RNA) where: Base-Base interactions energy: -69.260 where: short stacking energy: -52.822 Base-Backbone interact. energy: 2.215 local terms energy: -130.220481 where: bonds (distance) C4'-P energy: -43.651 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -24.830 flat angles P-C4'-P energy: -18.434 tors. eta vs tors. theta energy: -1.927 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: 1, replica: 9 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -744.589608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.589608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.589608 (E_RNA) where: Base-Base interactions energy: -522.296 where: short stacking energy: -221.611 Base-Backbone interact. energy: 0.014 local terms energy: -222.307904 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -46.814 flat angles P-C4'-P energy: -37.374 tors. eta vs tors. theta energy: -56.924 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: 2, replica: 4 ===================================== Write number: 56 Temperature: 0.950000 Total energy: -721.954359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.954359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.954359 (E_RNA) where: Base-Base interactions energy: -486.808 where: short stacking energy: -215.234 Base-Backbone interact. energy: -1.716 local terms energy: -233.430574 where: bonds (distance) C4'-P energy: -43.409 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -51.264 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -65.396 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: 3, replica: 3 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -755.482600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.482600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.482600 (E_RNA) where: Base-Base interactions energy: -529.011 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.885 local terms energy: -225.586624 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -34.264 tors. eta vs tors. theta energy: -65.551 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: 10 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -699.325466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.325466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.325466 (E_RNA) where: Base-Base interactions energy: -463.045 where: short stacking energy: -202.936 Base-Backbone interact. energy: -2.184 local terms energy: -234.095924 where: bonds (distance) C4'-P energy: -51.498 bonds (distance) P-C4' energy: -36.568 flat angles C4'-P-C4' energy: -50.909 flat angles P-C4'-P energy: -32.954 tors. eta vs tors. theta energy: -62.167 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: 5, replica: 2 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -632.864911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.864911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.864911 (E_RNA) where: Base-Base interactions energy: -418.174 where: short stacking energy: -191.492 Base-Backbone interact. energy: -1.162 local terms energy: -213.529028 where: bonds (distance) C4'-P energy: -41.093 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -49.570 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -51.560 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: 6, replica: 6 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -514.754137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.754137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.754137 (E_RNA) where: Base-Base interactions energy: -327.701 where: short stacking energy: -147.221 Base-Backbone interact. energy: -0.229 local terms energy: -186.824560 where: bonds (distance) C4'-P energy: -34.655 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -45.521 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -34.599 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: 8 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -513.700086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.700086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.700086 (E_RNA) where: Base-Base interactions energy: -327.691 where: short stacking energy: -150.760 Base-Backbone interact. energy: -0.532 local terms energy: -185.477558 where: bonds (distance) C4'-P energy: -42.403 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -22.765 tors. eta vs tors. theta energy: -32.585 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: 8, replica: 7 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -406.690472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.690472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.690472 (E_RNA) where: Base-Base interactions energy: -243.868 where: short stacking energy: -118.813 Base-Backbone interact. energy: -0.279 local terms energy: -162.543373 where: bonds (distance) C4'-P energy: -30.455 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -25.373 tors. eta vs tors. theta energy: -22.718 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: 1 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -227.905203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.905203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.905203 (E_RNA) where: Base-Base interactions energy: -92.630 where: short stacking energy: -91.115 Base-Backbone interact. energy: -0.713 local terms energy: -134.562413 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -31.161 flat angles C4'-P-C4' energy: -31.527 flat angles P-C4'-P energy: -20.950 tors. eta vs tors. theta energy: -13.531 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: 10, replica: 5 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -270.881260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.881260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.881260 (E_RNA) where: Base-Base interactions energy: -143.435 where: short stacking energy: -73.650 Base-Backbone interact. energy: -0.513 local terms energy: -126.933597 where: bonds (distance) C4'-P energy: -33.685 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -32.011 flat angles P-C4'-P energy: -21.438 tors. eta vs tors. theta energy: 5.539 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: 1, replica: 9 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -734.150117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.150117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.150117 (E_RNA) where: Base-Base interactions energy: -505.421 where: short stacking energy: -215.204 Base-Backbone interact. energy: 2.195 local terms energy: -230.924297 where: bonds (distance) C4'-P energy: -43.010 bonds (distance) P-C4' energy: -46.214 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -38.184 tors. eta vs tors. theta energy: -54.667 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: 2, replica: 3 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -768.375799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.375799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.375799 (E_RNA) where: Base-Base interactions energy: -525.016 where: short stacking energy: -225.623 Base-Backbone interact. energy: -1.757 local terms energy: -241.603214 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -40.230 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -73.313 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: 57 Temperature: 1.000000 Total energy: -710.950119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.950119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.950119 (E_RNA) where: Base-Base interactions energy: -467.392 where: short stacking energy: -211.730 Base-Backbone interact. energy: -2.472 local terms energy: -241.085950 where: bonds (distance) C4'-P energy: -44.086 bonds (distance) P-C4' energy: -50.624 flat angles C4'-P-C4' energy: -43.553 flat angles P-C4'-P energy: -36.505 tors. eta vs tors. theta energy: -66.318 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: 4, replica: 10 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -690.078101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.078101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.078101 (E_RNA) where: Base-Base interactions energy: -482.576 where: short stacking energy: -226.360 Base-Backbone interact. energy: 1.993 local terms energy: -209.494376 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -42.252 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -57.718 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: 5, replica: 2 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -610.412950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.412950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.412950 (E_RNA) where: Base-Base interactions energy: -416.247 where: short stacking energy: -179.222 Base-Backbone interact. energy: -0.990 local terms energy: -193.175409 where: bonds (distance) C4'-P energy: -40.177 bonds (distance) P-C4' energy: -44.254 flat angles C4'-P-C4' energy: -40.141 flat angles P-C4'-P energy: -22.087 tors. eta vs tors. theta energy: -46.516 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: 6, replica: 6 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -545.677267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.677267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.677267 (E_RNA) where: Base-Base interactions energy: -356.020 where: short stacking energy: -173.667 Base-Backbone interact. energy: 1.844 local terms energy: -191.501154 where: bonds (distance) C4'-P energy: -36.196 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -36.379 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -41.547 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: 7, replica: 8 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -552.359111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.359111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.359111 (E_RNA) where: Base-Base interactions energy: -377.853 where: short stacking energy: -172.146 Base-Backbone interact. energy: -0.815 local terms energy: -173.691192 where: bonds (distance) C4'-P energy: -33.048 bonds (distance) P-C4' energy: -40.048 flat angles C4'-P-C4' energy: -37.406 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -34.480 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: 8, replica: 7 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -427.266198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.266198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.266198 (E_RNA) where: Base-Base interactions energy: -268.645 where: short stacking energy: -125.696 Base-Backbone interact. energy: 1.435 local terms energy: -160.055878 where: bonds (distance) C4'-P energy: -37.451 bonds (distance) P-C4' energy: -29.684 flat angles C4'-P-C4' energy: -43.250 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -28.151 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: 9, replica: 1 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -219.289656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.289656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.289656 (E_RNA) where: Base-Base interactions energy: -89.536 where: short stacking energy: -72.429 Base-Backbone interact. energy: -2.233 local terms energy: -127.520673 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -44.322 flat angles C4'-P-C4' energy: -30.112 flat angles P-C4'-P energy: -15.836 tors. eta vs tors. theta energy: 0.301 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: 10, replica: 5 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -280.005047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.005047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.005047 (E_RNA) where: Base-Base interactions energy: -149.269 where: short stacking energy: -78.599 Base-Backbone interact. energy: -0.959 local terms energy: -129.777901 where: bonds (distance) C4'-P energy: -28.777 bonds (distance) P-C4' energy: -43.550 flat angles C4'-P-C4' energy: -32.294 flat angles P-C4'-P energy: -22.843 tors. eta vs tors. theta energy: -2.314 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: 1, replica: 3 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -773.942451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.942451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.942451 (E_RNA) where: Base-Base interactions energy: -524.431 where: short stacking energy: -236.497 Base-Backbone interact. energy: -0.211 local terms energy: -249.300822 where: bonds (distance) C4'-P energy: -49.153 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -48.905 flat angles P-C4'-P energy: -33.796 tors. eta vs tors. theta energy: -71.983 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: 2, replica: 9 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -732.304841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.304841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.304841 (E_RNA) where: Base-Base interactions energy: -495.402 where: short stacking energy: -213.543 Base-Backbone interact. energy: -1.924 local terms energy: -234.979193 where: bonds (distance) C4'-P energy: -42.623 bonds (distance) P-C4' energy: -47.348 flat angles C4'-P-C4' energy: -55.071 flat angles P-C4'-P energy: -30.192 tors. eta vs tors. theta energy: -59.746 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: 10 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -702.582975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.582975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.582975 (E_RNA) where: Base-Base interactions energy: -478.357 where: short stacking energy: -204.486 Base-Backbone interact. energy: -1.845 local terms energy: -222.380871 where: bonds (distance) C4'-P energy: -41.180 bonds (distance) P-C4' energy: -43.649 flat angles C4'-P-C4' energy: -46.840 flat angles P-C4'-P energy: -31.170 tors. eta vs tors. theta energy: -59.542 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: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -695.201065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.201065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.201065 (E_RNA) where: Base-Base interactions energy: -481.283 where: short stacking energy: -198.626 Base-Backbone interact. energy: -1.524 local terms energy: -212.394051 where: bonds (distance) C4'-P energy: -43.211 bonds (distance) P-C4' energy: -35.651 flat angles C4'-P-C4' energy: -46.135 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -59.848 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: 5, replica: 2 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -588.281129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.281129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.281129 (E_RNA) where: Base-Base interactions energy: -407.245 where: short stacking energy: -162.061 Base-Backbone interact. energy: -0.649 local terms energy: -180.387936 where: bonds (distance) C4'-P energy: -26.219 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -30.033 tors. eta vs tors. theta energy: -42.253 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: 6, replica: 6 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -550.197406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.197406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.197406 (E_RNA) where: Base-Base interactions energy: -373.543 where: short stacking energy: -175.731 Base-Backbone interact. energy: -0.355 local terms energy: -176.299579 where: bonds (distance) C4'-P energy: -33.168 bonds (distance) P-C4' energy: -38.096 flat angles C4'-P-C4' energy: -39.840 flat angles P-C4'-P energy: -30.369 tors. eta vs tors. theta energy: -34.826 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: 8 ===================================== Write number: 58 Temperature: 1.200000 Total energy: -528.269274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.269274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.269274 (E_RNA) where: Base-Base interactions energy: -337.997 where: short stacking energy: -151.806 Base-Backbone interact. energy: -0.035 local terms energy: -190.237469 where: bonds (distance) C4'-P energy: -37.186 bonds (distance) P-C4' energy: -45.226 flat angles C4'-P-C4' energy: -42.836 flat angles P-C4'-P energy: -30.399 tors. eta vs tors. theta energy: -34.590 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: 8, replica: 7 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -383.063542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.063542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.063542 (E_RNA) where: Base-Base interactions energy: -212.651 where: short stacking energy: -104.311 Base-Backbone interact. energy: -0.699 local terms energy: -169.712733 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -40.532 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -19.433 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: 9, replica: 5 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -275.036433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.036433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.036433 (E_RNA) where: Base-Base interactions energy: -145.440 where: short stacking energy: -84.890 Base-Backbone interact. energy: -0.991 local terms energy: -128.605288 where: bonds (distance) C4'-P energy: -37.301 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -32.859 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: -5.383 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: 58 Temperature: 1.350000 Total energy: -200.333870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.333870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.333870 (E_RNA) where: Base-Base interactions energy: -68.244 where: short stacking energy: -69.233 Base-Backbone interact. energy: -0.251 local terms energy: -131.839036 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: -0.739 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: 1, replica: 3 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -767.887407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.887407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.887407 (E_RNA) where: Base-Base interactions energy: -519.621 where: short stacking energy: -237.558 Base-Backbone interact. energy: -1.060 local terms energy: -247.206325 where: bonds (distance) C4'-P energy: -45.526 bonds (distance) P-C4' energy: -46.247 flat angles C4'-P-C4' energy: -43.781 flat angles P-C4'-P energy: -37.818 tors. eta vs tors. theta energy: -73.833 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: 10 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -696.878433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.878433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.878433 (E_RNA) where: Base-Base interactions energy: -472.574 where: short stacking energy: -201.550 Base-Backbone interact. energy: -1.229 local terms energy: -223.075434 where: bonds (distance) C4'-P energy: -43.115 bonds (distance) P-C4' energy: -45.192 flat angles C4'-P-C4' energy: -47.654 flat angles P-C4'-P energy: -25.637 tors. eta vs tors. theta energy: -61.478 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: 3, replica: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -715.460874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.460874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.460874 (E_RNA) where: Base-Base interactions energy: -488.346 where: short stacking energy: -201.749 Base-Backbone interact. energy: -2.472 local terms energy: -224.643558 where: bonds (distance) C4'-P energy: -45.281 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -56.501 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: 4 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -682.933060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.933060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.933060 (E_RNA) where: Base-Base interactions energy: -461.610 where: short stacking energy: -198.746 Base-Backbone interact. energy: -0.222 local terms energy: -221.100629 where: bonds (distance) C4'-P energy: -42.349 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -27.401 tors. eta vs tors. theta energy: -64.941 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: 2 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -631.992676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.992676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.992676 (E_RNA) where: Base-Base interactions energy: -435.484 where: short stacking energy: -164.328 Base-Backbone interact. energy: -1.824 local terms energy: -194.684793 where: bonds (distance) C4'-P energy: -37.716 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -29.112 tors. eta vs tors. theta energy: -36.390 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: 6, replica: 6 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -553.026498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.026498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.026498 (E_RNA) where: Base-Base interactions energy: -370.628 where: short stacking energy: -163.938 Base-Backbone interact. energy: -1.537 local terms energy: -180.862112 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -39.021 flat angles C4'-P-C4' energy: -43.284 flat angles P-C4'-P energy: -27.342 tors. eta vs tors. theta energy: -38.243 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: 7, replica: 8 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -532.731238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.731238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.731238 (E_RNA) where: Base-Base interactions energy: -346.017 where: short stacking energy: -159.552 Base-Backbone interact. energy: -1.585 local terms energy: -185.129016 where: bonds (distance) C4'-P energy: -43.156 bonds (distance) P-C4' energy: -36.695 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -26.679 tors. eta vs tors. theta energy: -37.628 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: 7 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -399.669370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.669370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.669370 (E_RNA) where: Base-Base interactions energy: -225.177 where: short stacking energy: -105.022 Base-Backbone interact. energy: 0.868 local terms energy: -175.360955 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -47.660 flat angles P-C4'-P energy: -26.566 tors. eta vs tors. theta energy: -17.245 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: 5 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -337.291162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.291162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.291162 (E_RNA) where: Base-Base interactions energy: -182.090 where: short stacking energy: -95.131 Base-Backbone interact. energy: -0.930 local terms energy: -154.271170 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -43.542 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -12.927 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: 1 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -229.186122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.186122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.186122 (E_RNA) where: Base-Base interactions energy: -102.124 where: short stacking energy: -75.917 Base-Backbone interact. energy: 1.493 local terms energy: -128.555004 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -26.410 tors. eta vs tors. theta energy: -6.352 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: 3 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -753.684050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.684050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.684050 (E_RNA) where: Base-Base interactions energy: -517.244 where: short stacking energy: -223.107 Base-Backbone interact. energy: -2.338 local terms energy: -234.102531 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -54.154 flat angles P-C4'-P energy: -36.719 tors. eta vs tors. theta energy: -64.332 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: 2, replica: 10 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -694.805072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.805072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.805072 (E_RNA) where: Base-Base interactions energy: -466.262 where: short stacking energy: -195.100 Base-Backbone interact. energy: -2.317 local terms energy: -226.226571 where: bonds (distance) C4'-P energy: -44.413 bonds (distance) P-C4' energy: -46.887 flat angles C4'-P-C4' energy: -46.948 flat angles P-C4'-P energy: -28.996 tors. eta vs tors. theta energy: -58.982 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: 9 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -674.411431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.411431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.411431 (E_RNA) where: Base-Base interactions energy: -467.871 where: short stacking energy: -187.783 Base-Backbone interact. energy: 2.458 local terms energy: -208.999324 where: bonds (distance) C4'-P energy: -42.213 bonds (distance) P-C4' energy: -39.172 flat angles C4'-P-C4' energy: -47.219 flat angles P-C4'-P energy: -36.099 tors. eta vs tors. theta energy: -44.297 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: 4, replica: 4 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -678.741621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.741621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.741621 (E_RNA) where: Base-Base interactions energy: -464.928 where: short stacking energy: -186.049 Base-Backbone interact. energy: -0.359 local terms energy: -213.454707 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -36.893 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -32.289 tors. eta vs tors. theta energy: -53.440 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: 2 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -636.304613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.304613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.304613 (E_RNA) where: Base-Base interactions energy: -433.338 where: short stacking energy: -155.614 Base-Backbone interact. energy: -0.991 local terms energy: -201.975713 where: bonds (distance) C4'-P energy: -46.242 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -47.014 flat angles P-C4'-P energy: -31.880 tors. eta vs tors. theta energy: -33.322 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: 6 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -553.454110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.454110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.454110 (E_RNA) where: Base-Base interactions energy: -354.325 where: short stacking energy: -168.459 Base-Backbone interact. energy: -0.915 local terms energy: -198.214460 where: bonds (distance) C4'-P energy: -34.571 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -39.703 flat angles P-C4'-P energy: -27.476 tors. eta vs tors. theta energy: -49.906 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: 7, replica: 8 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -526.410577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.410577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.410577 (E_RNA) where: Base-Base interactions energy: -341.657 where: short stacking energy: -155.429 Base-Backbone interact. energy: -0.939 local terms energy: -183.813928 where: bonds (distance) C4'-P energy: -37.825 bonds (distance) P-C4' energy: -44.611 flat angles C4'-P-C4' energy: -38.591 flat angles P-C4'-P energy: -26.567 tors. eta vs tors. theta energy: -36.220 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: 7 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -384.330158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.330158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.330158 (E_RNA) where: Base-Base interactions energy: -230.343 where: short stacking energy: -111.235 Base-Backbone interact. energy: -3.266 local terms energy: -150.721416 where: bonds (distance) C4'-P energy: -29.011 bonds (distance) P-C4' energy: -23.212 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -35.811 tors. eta vs tors. theta energy: -23.040 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: 5 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -342.501307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.501307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.501307 (E_RNA) where: Base-Base interactions energy: -200.770 where: short stacking energy: -99.518 Base-Backbone interact. energy: -0.661 local terms energy: -141.069607 where: bonds (distance) C4'-P energy: -44.012 bonds (distance) P-C4' energy: -36.661 flat angles C4'-P-C4' energy: -39.807 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -2.063 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: 60 Temperature: 1.350000 Total energy: -197.373055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.373055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.373055 (E_RNA) where: Base-Base interactions energy: -71.510 where: short stacking energy: -51.880 Base-Backbone interact. energy: 0.177 local terms energy: -126.040741 where: bonds (distance) C4'-P energy: -39.433 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -31.992 flat angles P-C4'-P energy: -17.425 tors. eta vs tors. theta energy: 9.242 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: 3 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -777.536516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.536516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.536516 (E_RNA) where: Base-Base interactions energy: -529.877 where: short stacking energy: -242.477 Base-Backbone interact. energy: -0.770 local terms energy: -246.889559 where: bonds (distance) C4'-P energy: -41.048 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -57.327 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -71.223 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: 10 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -722.702490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.702490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.702490 (E_RNA) where: Base-Base interactions energy: -486.075 where: short stacking energy: -215.185 Base-Backbone interact. energy: -3.345 local terms energy: -233.281926 where: bonds (distance) C4'-P energy: -39.443 bonds (distance) P-C4' energy: -51.055 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -35.187 tors. eta vs tors. theta energy: -61.143 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: 9 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -711.720387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.720387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.720387 (E_RNA) where: Base-Base interactions energy: -495.352 where: short stacking energy: -193.287 Base-Backbone interact. energy: -2.104 local terms energy: -214.264060 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -46.910 flat angles P-C4'-P energy: -32.776 tors. eta vs tors. theta energy: -47.980 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: 4 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -702.939625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.939625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.939625 (E_RNA) where: Base-Base interactions energy: -478.821 where: short stacking energy: -219.551 Base-Backbone interact. energy: -0.851 local terms energy: -223.267640 where: bonds (distance) C4'-P energy: -44.684 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -43.221 flat angles P-C4'-P energy: -32.044 tors. eta vs tors. theta energy: -63.658 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: 61 Temperature: 1.100000 Total energy: -632.668634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.668634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.668634 (E_RNA) where: Base-Base interactions energy: -421.627 where: short stacking energy: -180.549 Base-Backbone interact. energy: -0.007 local terms energy: -211.035010 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -47.745 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -56.007 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: 6, replica: 6 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -562.462494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.462494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.462494 (E_RNA) where: Base-Base interactions energy: -347.626 where: short stacking energy: -144.252 Base-Backbone interact. energy: -2.342 local terms energy: -212.494450 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -44.711 flat angles P-C4'-P energy: -26.335 tors. eta vs tors. theta energy: -45.141 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: 7, replica: 8 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -516.596624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.596624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.596624 (E_RNA) where: Base-Base interactions energy: -337.745 where: short stacking energy: -146.100 Base-Backbone interact. energy: -1.078 local terms energy: -177.774037 where: bonds (distance) C4'-P energy: -34.952 bonds (distance) P-C4' energy: -30.785 flat angles C4'-P-C4' energy: -40.681 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -40.645 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: 8, replica: 5 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -412.624247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.624247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.624247 (E_RNA) where: Base-Base interactions energy: -249.113 where: short stacking energy: -105.214 Base-Backbone interact. energy: 0.307 local terms energy: -163.819096 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -43.216 flat angles C4'-P-C4' energy: -38.425 flat angles P-C4'-P energy: -24.377 tors. eta vs tors. theta energy: -15.713 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: 7 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -376.875377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.875377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.875377 (E_RNA) where: Base-Base interactions energy: -220.531 where: short stacking energy: -97.331 Base-Backbone interact. energy: 1.330 local terms energy: -157.674214 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -42.673 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -24.994 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: 10, replica: 1 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -205.946136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.946136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.946136 (E_RNA) where: Base-Base interactions energy: -75.805 where: short stacking energy: -61.355 Base-Backbone interact. energy: 3.843 local terms energy: -133.984416 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -36.806 flat angles C4'-P-C4' energy: -36.010 flat angles P-C4'-P energy: -19.442 tors. eta vs tors. theta energy: -6.739 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: 1, replica: 3 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -755.315243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.315243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.315243 (E_RNA) where: Base-Base interactions energy: -505.010 where: short stacking energy: -220.695 Base-Backbone interact. energy: -0.899 local terms energy: -249.406853 where: bonds (distance) C4'-P energy: -45.532 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -53.819 flat angles P-C4'-P energy: -35.678 tors. eta vs tors. theta energy: -62.939 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: 2, replica: 10 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -726.440838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.440838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.440838 (E_RNA) where: Base-Base interactions energy: -489.021 where: short stacking energy: -221.402 Base-Backbone interact. energy: -2.415 local terms energy: -235.005434 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -40.364 flat angles C4'-P-C4' energy: -51.155 flat angles P-C4'-P energy: -34.877 tors. eta vs tors. theta energy: -68.426 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: 4 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -721.163240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.163240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.163240 (E_RNA) where: Base-Base interactions energy: -498.865 where: short stacking energy: -218.561 Base-Backbone interact. energy: 0.409 local terms energy: -222.706752 where: bonds (distance) C4'-P energy: -44.346 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -63.864 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: 9 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -678.696313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.696313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.696313 (E_RNA) where: Base-Base interactions energy: -467.853 where: short stacking energy: -203.128 Base-Backbone interact. energy: -0.623 local terms energy: -210.220657 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -34.253 tors. eta vs tors. theta energy: -44.453 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: 5, replica: 2 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -607.400670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.400670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.400670 (E_RNA) where: Base-Base interactions energy: -405.258 where: short stacking energy: -179.053 Base-Backbone interact. energy: -0.777 local terms energy: -201.366172 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -44.435 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -18.657 tors. eta vs tors. theta energy: -47.306 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: 6, replica: 6 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -556.832063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.832063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.832063 (E_RNA) where: Base-Base interactions energy: -364.316 where: short stacking energy: -160.785 Base-Backbone interact. energy: 1.041 local terms energy: -193.557330 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -42.768 flat angles C4'-P-C4' energy: -46.159 flat angles P-C4'-P energy: -30.509 tors. eta vs tors. theta energy: -40.511 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: 7, replica: 8 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -551.468905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.468905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.468905 (E_RNA) where: Base-Base interactions energy: -365.166 where: short stacking energy: -156.573 Base-Backbone interact. energy: -1.875 local terms energy: -184.428113 where: bonds (distance) C4'-P energy: -40.834 bonds (distance) P-C4' energy: -40.598 flat angles C4'-P-C4' energy: -31.312 flat angles P-C4'-P energy: -34.509 tors. eta vs tors. theta energy: -37.175 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: 5 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -377.449586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.449586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.449586 (E_RNA) where: Base-Base interactions energy: -226.449 where: short stacking energy: -109.522 Base-Backbone interact. energy: 0.352 local terms energy: -151.353117 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -35.228 flat angles C4'-P-C4' energy: -38.045 flat angles P-C4'-P energy: -12.377 tors. eta vs tors. theta energy: -18.859 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: 9, replica: 7 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -389.758165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.758165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.758165 (E_RNA) where: Base-Base interactions energy: -235.673 where: short stacking energy: -102.229 Base-Backbone interact. energy: 0.234 local terms energy: -154.319532 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -39.934 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -12.819 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: 10, replica: 1 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -231.332170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.332170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.332170 (E_RNA) where: Base-Base interactions energy: -105.745 where: short stacking energy: -73.031 Base-Backbone interact. energy: -0.342 local terms energy: -125.244482 where: bonds (distance) C4'-P energy: -29.453 bonds (distance) P-C4' energy: -44.417 flat angles C4'-P-C4' energy: -27.329 flat angles P-C4'-P energy: -13.790 tors. eta vs tors. theta energy: -10.256 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: 1, replica: 3 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -759.646353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.646353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.646353 (E_RNA) where: Base-Base interactions energy: -527.127 where: short stacking energy: -224.011 Base-Backbone interact. energy: 1.718 local terms energy: -234.237623 where: bonds (distance) C4'-P energy: -45.554 bonds (distance) P-C4' energy: -40.498 flat angles C4'-P-C4' energy: -47.023 flat angles P-C4'-P energy: -37.414 tors. eta vs tors. theta energy: -63.749 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: 2, replica: 4 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -721.729736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.729736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.729736 (E_RNA) where: Base-Base interactions energy: -499.516 where: short stacking energy: -214.417 Base-Backbone interact. energy: 0.807 local terms energy: -223.021005 where: bonds (distance) C4'-P energy: -46.012 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -51.136 flat angles P-C4'-P energy: -28.904 tors. eta vs tors. theta energy: -59.620 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: 10 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -691.905469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.905469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.905469 (E_RNA) where: Base-Base interactions energy: -475.847 where: short stacking energy: -190.306 Base-Backbone interact. energy: -0.652 local terms energy: -215.406501 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -44.913 flat angles C4'-P-C4' energy: -54.493 flat angles P-C4'-P energy: -22.215 tors. eta vs tors. theta energy: -53.204 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: 4, replica: 9 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -680.890865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.890865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.890865 (E_RNA) where: Base-Base interactions energy: -463.747 where: short stacking energy: -187.859 Base-Backbone interact. energy: -2.019 local terms energy: -215.124971 where: bonds (distance) C4'-P energy: -42.620 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -54.971 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: 5, replica: 2 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -602.685246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.685246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.685246 (E_RNA) where: Base-Base interactions energy: -425.881 where: short stacking energy: -167.499 Base-Backbone interact. energy: -1.235 local terms energy: -175.569260 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -34.680 flat angles C4'-P-C4' energy: -42.036 flat angles P-C4'-P energy: -33.744 tors. eta vs tors. theta energy: -31.808 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: 6, replica: 8 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -551.639230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.639230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.639230 (E_RNA) where: Base-Base interactions energy: -372.684 where: short stacking energy: -145.080 Base-Backbone interact. energy: -0.066 local terms energy: -178.889166 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -40.120 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -18.640 tors. eta vs tors. theta energy: -32.561 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: 7, replica: 6 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -486.183493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.183493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.183493 (E_RNA) where: Base-Base interactions energy: -310.116 where: short stacking energy: -126.698 Base-Backbone interact. energy: -0.563 local terms energy: -175.504207 where: bonds (distance) C4'-P energy: -42.659 bonds (distance) P-C4' energy: -44.556 flat angles C4'-P-C4' energy: -37.671 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: -28.730 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: 8, replica: 5 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -389.822496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.822496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.822496 (E_RNA) where: Base-Base interactions energy: -245.486 where: short stacking energy: -108.220 Base-Backbone interact. energy: 0.582 local terms energy: -144.917542 where: bonds (distance) C4'-P energy: -42.516 bonds (distance) P-C4' energy: -39.776 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -5.744 tors. eta vs tors. theta energy: -14.278 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: 9, replica: 7 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -399.708520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.708520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.708520 (E_RNA) where: Base-Base interactions energy: -254.844 where: short stacking energy: -117.658 Base-Backbone interact. energy: -0.658 local terms energy: -144.206087 where: bonds (distance) C4'-P energy: -36.310 bonds (distance) P-C4' energy: -36.737 flat angles C4'-P-C4' energy: -34.527 flat angles P-C4'-P energy: -21.853 tors. eta vs tors. theta energy: -14.779 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: 10, replica: 1 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -197.821654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.821654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.821654 (E_RNA) where: Base-Base interactions energy: -92.776 where: short stacking energy: -59.645 Base-Backbone interact. energy: 1.743 local terms energy: -106.789102 where: bonds (distance) C4'-P energy: -29.847 bonds (distance) P-C4' energy: -27.106 flat angles C4'-P-C4' energy: -37.000 flat angles P-C4'-P energy: -21.435 tors. eta vs tors. theta energy: 8.598 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: 1, replica: 3 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -792.354425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.354425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.354425 (E_RNA) where: Base-Base interactions energy: -532.299 where: short stacking energy: -241.758 Base-Backbone interact. energy: -0.679 local terms energy: -259.376076 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -54.082 flat angles C4'-P-C4' energy: -54.125 flat angles P-C4'-P energy: -36.595 tors. eta vs tors. theta energy: -66.354 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: 2, replica: 4 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -726.472161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.472161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.472161 (E_RNA) where: Base-Base interactions energy: -497.794 where: short stacking energy: -203.967 Base-Backbone interact. energy: -0.890 local terms energy: -227.788939 where: bonds (distance) C4'-P energy: -42.115 bonds (distance) P-C4' energy: -54.308 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -31.060 tors. eta vs tors. theta energy: -60.526 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: 9 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -702.624420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.624420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.624420 (E_RNA) where: Base-Base interactions energy: -486.604 where: short stacking energy: -215.233 Base-Backbone interact. energy: -0.196 local terms energy: -215.824154 where: bonds (distance) C4'-P energy: -38.731 bonds (distance) P-C4' energy: -39.434 flat angles C4'-P-C4' energy: -48.549 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -56.280 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: 4, replica: 10 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -667.313739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.313739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.313739 (E_RNA) where: Base-Base interactions energy: -455.793 where: short stacking energy: -208.944 Base-Backbone interact. energy: -1.349 local terms energy: -210.171661 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -34.121 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -31.978 tors. eta vs tors. theta energy: -62.168 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: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -573.937790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.937790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.937790 (E_RNA) where: Base-Base interactions energy: -387.972 where: short stacking energy: -174.455 Base-Backbone interact. energy: -0.889 local terms energy: -185.076888 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -43.967 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -44.236 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: 6, replica: 2 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -603.164256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.164256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.164256 (E_RNA) where: Base-Base interactions energy: -410.016 where: short stacking energy: -174.237 Base-Backbone interact. energy: -1.577 local terms energy: -191.570741 where: bonds (distance) C4'-P energy: -38.243 bonds (distance) P-C4' energy: -39.071 flat angles C4'-P-C4' energy: -43.212 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -43.175 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: 64 Temperature: 1.200000 Total energy: -478.898144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.898144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.898144 (E_RNA) where: Base-Base interactions energy: -308.045 where: short stacking energy: -127.594 Base-Backbone interact. energy: -0.406 local terms energy: -170.446835 where: bonds (distance) C4'-P energy: -43.328 bonds (distance) P-C4' energy: -40.727 flat angles C4'-P-C4' energy: -29.808 flat angles P-C4'-P energy: -28.138 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: 8, replica: 5 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -385.386405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.386405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.386405 (E_RNA) where: Base-Base interactions energy: -228.464 where: short stacking energy: -101.698 Base-Backbone interact. energy: 2.904 local terms energy: -159.825798 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -40.640 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -23.078 tors. eta vs tors. theta energy: -5.564 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: 9, replica: 7 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -407.189786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.189786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.189786 (E_RNA) where: Base-Base interactions energy: -259.188 where: short stacking energy: -113.033 Base-Backbone interact. energy: 1.747 local terms energy: -149.748408 where: bonds (distance) C4'-P energy: -42.916 bonds (distance) P-C4' energy: -36.997 flat angles C4'-P-C4' energy: -38.716 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -13.986 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: 1 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -217.166506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.166506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.166506 (E_RNA) where: Base-Base interactions energy: -87.917 where: short stacking energy: -64.433 Base-Backbone interact. energy: -1.319 local terms energy: -127.930490 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -30.586 flat angles P-C4'-P energy: -12.659 tors. eta vs tors. theta energy: -3.402 Dist. restrs. and SS energy: 0.000 (S_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: 65 Temperature: 0.900000 Total energy: -770.142212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.142212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.142212 (E_RNA) where: Base-Base interactions energy: -516.656 where: short stacking energy: -229.935 Base-Backbone interact. energy: -1.148 local terms energy: -252.337748 where: bonds (distance) C4'-P energy: -41.223 bonds (distance) P-C4' energy: -51.403 flat angles C4'-P-C4' energy: -50.767 flat angles P-C4'-P energy: -38.367 tors. eta vs tors. theta energy: -70.578 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: 2, replica: 4 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -726.902772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.902772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.902772 (E_RNA) where: Base-Base interactions energy: -501.360 where: short stacking energy: -200.322 Base-Backbone interact. energy: -2.211 local terms energy: -223.331676 where: bonds (distance) C4'-P energy: -34.519 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -53.335 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -56.954 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: 3, replica: 9 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -688.889691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.889691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.889691 (E_RNA) where: Base-Base interactions energy: -485.881 where: short stacking energy: -206.940 Base-Backbone interact. energy: 0.033 local terms energy: -203.041208 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -37.208 flat angles C4'-P-C4' energy: -47.977 flat angles P-C4'-P energy: -27.589 tors. eta vs tors. theta energy: -55.794 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: 10 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -669.878716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.878716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.878716 (E_RNA) where: Base-Base interactions energy: -461.598 where: short stacking energy: -203.761 Base-Backbone interact. energy: -1.566 local terms energy: -206.714043 where: bonds (distance) C4'-P energy: -34.975 bonds (distance) P-C4' energy: -39.933 flat angles C4'-P-C4' energy: -45.407 flat angles P-C4'-P energy: -30.545 tors. eta vs tors. theta energy: -55.854 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: 5, replica: 8 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -570.740970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.740970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.740970 (E_RNA) where: Base-Base interactions energy: -367.343 where: short stacking energy: -152.211 Base-Backbone interact. energy: 0.706 local terms energy: -204.103927 where: bonds (distance) C4'-P energy: -43.800 bonds (distance) P-C4' energy: -45.216 flat angles C4'-P-C4' energy: -50.882 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -35.797 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: 6, replica: 6 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -564.252698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.252698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.252698 (E_RNA) where: Base-Base interactions energy: -359.336 where: short stacking energy: -162.300 Base-Backbone interact. energy: 0.784 local terms energy: -205.701197 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -43.876 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -30.903 tors. eta vs tors. theta energy: -43.725 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: 7, replica: 2 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -556.391108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.391108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.391108 (E_RNA) where: Base-Base interactions energy: -392.301 where: short stacking energy: -159.834 Base-Backbone interact. energy: -0.087 local terms energy: -164.002643 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -29.091 flat angles C4'-P-C4' energy: -41.094 flat angles P-C4'-P energy: -15.495 tors. eta vs tors. theta energy: -44.677 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: 8, replica: 5 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -398.312210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.312210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.312210 (E_RNA) where: Base-Base interactions energy: -248.558 where: short stacking energy: -118.711 Base-Backbone interact. energy: 0.659 local terms energy: -150.413619 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -36.918 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -26.802 tors. eta vs tors. theta energy: -20.341 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: 7 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -406.464945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.464945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.464945 (E_RNA) where: Base-Base interactions energy: -236.344 where: short stacking energy: -113.605 Base-Backbone interact. energy: 3.319 local terms energy: -173.439863 where: bonds (distance) C4'-P energy: -36.056 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -43.195 flat angles P-C4'-P energy: -29.201 tors. eta vs tors. theta energy: -24.406 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: 10, replica: 1 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -193.012862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.012862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.012862 (E_RNA) where: Base-Base interactions energy: -68.623 where: short stacking energy: -65.538 Base-Backbone interact. energy: 4.651 local terms energy: -129.041484 where: bonds (distance) C4'-P energy: -32.761 bonds (distance) P-C4' energy: -30.737 flat angles C4'-P-C4' energy: -40.066 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: 0.636 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: 1, replica: 3 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -779.893145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.893145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.893145 (E_RNA) where: Base-Base interactions energy: -540.632 where: short stacking energy: -238.551 Base-Backbone interact. energy: -0.376 local terms energy: -238.885002 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -45.994 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -30.979 tors. eta vs tors. theta energy: -68.706 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: 2, replica: 4 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -730.206721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.206721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.206721 (E_RNA) where: Base-Base interactions energy: -496.254 where: short stacking energy: -223.334 Base-Backbone interact. energy: -0.952 local terms energy: -233.001134 where: bonds (distance) C4'-P energy: -43.892 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -51.709 flat angles P-C4'-P energy: -31.728 tors. eta vs tors. theta energy: -60.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -701.384000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.384000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.384000 (E_RNA) where: Base-Base interactions energy: -491.513 where: short stacking energy: -195.146 Base-Backbone interact. energy: 0.768 local terms energy: -210.639483 where: bonds (distance) C4'-P energy: -49.080 bonds (distance) P-C4' energy: -39.820 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -31.892 tors. eta vs tors. theta energy: -58.609 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: 4, replica: 10 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -675.409948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.409948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.409948 (E_RNA) where: Base-Base interactions energy: -462.948 where: short stacking energy: -193.289 Base-Backbone interact. energy: -1.656 local terms energy: -210.806568 where: bonds (distance) C4'-P energy: -44.656 bonds (distance) P-C4' energy: -46.958 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -23.208 tors. eta vs tors. theta energy: -55.241 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: 8 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -588.165572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.165572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.165572 (E_RNA) where: Base-Base interactions energy: -396.786 where: short stacking energy: -171.323 Base-Backbone interact. energy: 0.765 local terms energy: -192.143943 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -49.802 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -26.100 tors. eta vs tors. theta energy: -34.466 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: 6, replica: 6 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -568.431141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.431141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.431141 (E_RNA) where: Base-Base interactions energy: -372.295 where: short stacking energy: -175.864 Base-Backbone interact. energy: 0.321 local terms energy: -196.457299 where: bonds (distance) C4'-P energy: -41.433 bonds (distance) P-C4' energy: -40.531 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -37.537 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: 7, replica: 2 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -591.242205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.242205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.242205 (E_RNA) where: Base-Base interactions energy: -383.154 where: short stacking energy: -175.769 Base-Backbone interact. energy: 0.215 local terms energy: -208.303940 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -33.530 tors. eta vs tors. theta energy: -43.888 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: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -366.703558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.703558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.703558 (E_RNA) where: Base-Base interactions energy: -208.495 where: short stacking energy: -102.123 Base-Backbone interact. energy: -0.258 local terms energy: -157.950563 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -44.414 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -20.270 tors. eta vs tors. theta energy: -17.547 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: 9, replica: 7 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -363.617761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.617761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.617761 (E_RNA) where: Base-Base interactions energy: -206.023 where: short stacking energy: -111.831 Base-Backbone interact. energy: -0.887 local terms energy: -156.708157 where: bonds (distance) C4'-P energy: -46.228 bonds (distance) P-C4' energy: -35.326 flat angles C4'-P-C4' energy: -35.229 flat angles P-C4'-P energy: -24.308 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: 10, replica: 1 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -193.510935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.510935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.510935 (E_RNA) where: Base-Base interactions energy: -75.881 where: short stacking energy: -64.902 Base-Backbone interact. energy: 0.232 local terms energy: -117.862754 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -31.821 flat angles C4'-P-C4' energy: -33.257 flat angles P-C4'-P energy: -16.256 tors. eta vs tors. theta energy: 4.546 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: 1, replica: 3 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -783.452884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.452884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.452884 (E_RNA) where: Base-Base interactions energy: -541.231 where: short stacking energy: -243.364 Base-Backbone interact. energy: -0.135 local terms energy: -242.086889 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -44.738 flat angles C4'-P-C4' energy: -52.716 flat angles P-C4'-P energy: -35.628 tors. eta vs tors. theta energy: -69.431 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: 4 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -716.873646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.873646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.873646 (E_RNA) where: Base-Base interactions energy: -479.338 where: short stacking energy: -207.489 Base-Backbone interact. energy: -0.664 local terms energy: -236.870980 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -51.197 flat angles P-C4'-P energy: -33.825 tors. eta vs tors. theta energy: -60.742 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: 3, replica: 9 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -682.863910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.863910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.863910 (E_RNA) where: Base-Base interactions energy: -474.699 where: short stacking energy: -198.315 Base-Backbone interact. energy: 1.228 local terms energy: -209.393362 where: bonds (distance) C4'-P energy: -36.475 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -32.515 tors. eta vs tors. theta energy: -55.238 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: 10 ===================================== Write number: 67 Temperature: 1.050000 Total energy: -666.561410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.561410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.561410 (E_RNA) where: Base-Base interactions energy: -443.770 where: short stacking energy: -190.977 Base-Backbone interact. energy: -2.242 local terms energy: -220.549528 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -37.022 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -30.455 tors. eta vs tors. theta energy: -63.212 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: 5, replica: 8 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -587.744358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.744358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.744358 (E_RNA) where: Base-Base interactions energy: -388.117 where: short stacking energy: -170.563 Base-Backbone interact. energy: -2.469 local terms energy: -197.158034 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -47.197 flat angles P-C4'-P energy: -30.136 tors. eta vs tors. theta energy: -43.298 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: 2 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -610.865019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.865019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.865019 (E_RNA) where: Base-Base interactions energy: -417.469 where: short stacking energy: -177.701 Base-Backbone interact. energy: 1.230 local terms energy: -194.625642 where: bonds (distance) C4'-P energy: -39.068 bonds (distance) P-C4' energy: -40.149 flat angles C4'-P-C4' energy: -39.372 flat angles P-C4'-P energy: -28.986 tors. eta vs tors. theta energy: -47.051 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: 7, replica: 6 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -568.625103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.625103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.625103 (E_RNA) where: Base-Base interactions energy: -386.643 where: short stacking energy: -177.427 Base-Backbone interact. energy: 0.131 local terms energy: -182.113210 where: bonds (distance) C4'-P energy: -39.235 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -34.487 flat angles P-C4'-P energy: -20.793 tors. eta vs tors. theta energy: -44.027 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: 8, replica: 5 ===================================== Write number: 67 Temperature: 1.250000 Total energy: -344.730696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.730696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.730696 (E_RNA) where: Base-Base interactions energy: -181.186 where: short stacking energy: -89.924 Base-Backbone interact. energy: 1.311 local terms energy: -164.855620 where: bonds (distance) C4'-P energy: -38.867 bonds (distance) P-C4' energy: -51.686 flat angles C4'-P-C4' energy: -30.761 flat angles P-C4'-P energy: -29.476 tors. eta vs tors. theta energy: -14.066 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: 7 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -340.628125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.628125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.628125 (E_RNA) where: Base-Base interactions energy: -182.676 where: short stacking energy: -93.772 Base-Backbone interact. energy: -0.851 local terms energy: -157.101182 where: bonds (distance) C4'-P energy: -40.341 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -34.956 flat angles P-C4'-P energy: -25.965 tors. eta vs tors. theta energy: -15.910 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: 10, replica: 1 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -211.208989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.208989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.208989 (E_RNA) where: Base-Base interactions energy: -88.495 where: short stacking energy: -84.557 Base-Backbone interact. energy: 1.549 local terms energy: -124.262570 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -34.340 flat angles C4'-P-C4' energy: -35.201 flat angles P-C4'-P energy: -18.728 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: 1, replica: 3 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -792.009847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.009847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.009847 (E_RNA) where: Base-Base interactions energy: -536.112 where: short stacking energy: -232.147 Base-Backbone interact. energy: -1.449 local terms energy: -254.449545 where: bonds (distance) C4'-P energy: -52.869 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -40.221 tors. eta vs tors. theta energy: -65.845 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: 2, replica: 4 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -715.040062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.040062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.040062 (E_RNA) where: Base-Base interactions energy: -471.921 where: short stacking energy: -209.671 Base-Backbone interact. energy: -0.934 local terms energy: -242.185290 where: bonds (distance) C4'-P energy: -48.098 bonds (distance) P-C4' energy: -48.994 flat angles C4'-P-C4' energy: -50.639 flat angles P-C4'-P energy: -36.518 tors. eta vs tors. theta energy: -57.936 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: 3, replica: 9 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -696.443150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.443150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.443150 (E_RNA) where: Base-Base interactions energy: -483.331 where: short stacking energy: -202.570 Base-Backbone interact. energy: -0.573 local terms energy: -212.539579 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -49.907 flat angles P-C4'-P energy: -32.156 tors. eta vs tors. theta energy: -49.046 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -668.175359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.175359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.175359 (E_RNA) where: Base-Base interactions energy: -462.286 where: short stacking energy: -192.465 Base-Backbone interact. energy: -0.676 local terms energy: -205.213421 where: bonds (distance) C4'-P energy: -44.915 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -25.661 tors. eta vs tors. theta energy: -52.212 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: 5, replica: 2 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -617.521870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.521870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.521870 (E_RNA) where: Base-Base interactions energy: -440.273 where: short stacking energy: -170.415 Base-Backbone interact. energy: -1.195 local terms energy: -176.054097 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -35.115 flat angles C4'-P-C4' energy: -46.001 flat angles P-C4'-P energy: -20.772 tors. eta vs tors. theta energy: -40.288 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: 6, replica: 8 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -569.220020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.220020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.220020 (E_RNA) where: Base-Base interactions energy: -390.331 where: short stacking energy: -171.849 Base-Backbone interact. energy: 0.365 local terms energy: -179.254166 where: bonds (distance) C4'-P energy: -34.880 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -37.519 flat angles P-C4'-P energy: -26.299 tors. eta vs tors. theta energy: -39.366 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: 6 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -516.251793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.251793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.251793 (E_RNA) where: Base-Base interactions energy: -338.655 where: short stacking energy: -160.140 Base-Backbone interact. energy: -2.872 local terms energy: -174.725260 where: bonds (distance) C4'-P energy: -30.971 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -27.755 tors. eta vs tors. theta energy: -35.528 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: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -367.243494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.243494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.243494 (E_RNA) where: Base-Base interactions energy: -213.753 where: short stacking energy: -118.461 Base-Backbone interact. energy: -1.476 local terms energy: -152.013713 where: bonds (distance) C4'-P energy: -30.778 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -38.753 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -19.819 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: 7 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -367.373964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.373964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.373964 (E_RNA) where: Base-Base interactions energy: -213.175 where: short stacking energy: -106.860 Base-Backbone interact. energy: -0.718 local terms energy: -153.481320 where: bonds (distance) C4'-P energy: -45.843 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -30.495 flat angles P-C4'-P energy: -21.351 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: 10, replica: 1 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -209.446350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.446350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.446350 (E_RNA) where: Base-Base interactions energy: -69.824 where: short stacking energy: -61.269 Base-Backbone interact. energy: -1.223 local terms energy: -138.399066 where: bonds (distance) C4'-P energy: -44.749 bonds (distance) P-C4' energy: -32.845 flat angles C4'-P-C4' energy: -35.123 flat angles P-C4'-P energy: -21.876 tors. eta vs tors. theta energy: -3.806 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: 1, replica: 3 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -782.824035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.824035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.824035 (E_RNA) where: Base-Base interactions energy: -528.695 where: short stacking energy: -240.979 Base-Backbone interact. energy: 1.450 local terms energy: -255.578749 where: bonds (distance) C4'-P energy: -47.108 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -37.273 tors. eta vs tors. theta energy: -71.478 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: 2, replica: 4 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -689.707496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.707496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.707496 (E_RNA) where: Base-Base interactions energy: -456.612 where: short stacking energy: -194.565 Base-Backbone interact. energy: -1.258 local terms energy: -231.837969 where: bonds (distance) C4'-P energy: -43.747 bonds (distance) P-C4' energy: -47.535 flat angles C4'-P-C4' energy: -50.531 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -55.007 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: 9 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -706.575617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.575617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.575617 (E_RNA) where: Base-Base interactions energy: -483.731 where: short stacking energy: -210.064 Base-Backbone interact. energy: 1.090 local terms energy: -223.934128 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -50.168 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -31.325 tors. eta vs tors. theta energy: -53.369 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: 69 Temperature: 1.050000 Total energy: -632.801338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.801338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.801338 (E_RNA) where: Base-Base interactions energy: -394.684 where: short stacking energy: -185.303 Base-Backbone interact. energy: -0.105 local terms energy: -238.012290 where: bonds (distance) C4'-P energy: -48.177 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -46.576 flat angles P-C4'-P energy: -32.610 tors. eta vs tors. theta energy: -61.447 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: 5, replica: 2 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -628.232922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.232922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.232922 (E_RNA) where: Base-Base interactions energy: -423.337 where: short stacking energy: -159.570 Base-Backbone interact. energy: 0.144 local terms energy: -205.039937 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -47.185 flat angles P-C4'-P energy: -34.868 tors. eta vs tors. theta energy: -33.108 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: 6, replica: 6 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -560.081943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.081943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.081943 (E_RNA) where: Base-Base interactions energy: -372.176 where: short stacking energy: -185.525 Base-Backbone interact. energy: -0.850 local terms energy: -187.055688 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -32.383 flat angles C4'-P-C4' energy: -44.977 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -47.141 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: 7, replica: 8 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -542.926345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.926345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.926345 (E_RNA) where: Base-Base interactions energy: -363.842 where: short stacking energy: -148.867 Base-Backbone interact. energy: -0.763 local terms energy: -178.321022 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -42.498 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -36.688 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: 5 ===================================== Write number: 69 Temperature: 1.250000 Total energy: -386.207493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.207493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.207493 (E_RNA) where: Base-Base interactions energy: -236.530 where: short stacking energy: -127.304 Base-Backbone interact. energy: -0.626 local terms energy: -149.052114 where: bonds (distance) C4'-P energy: -31.747 bonds (distance) P-C4' energy: -35.741 flat angles C4'-P-C4' energy: -42.802 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -16.933 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: 9, replica: 7 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -359.996228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.996228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.996228 (E_RNA) where: Base-Base interactions energy: -208.633 where: short stacking energy: -96.689 Base-Backbone interact. energy: 1.609 local terms energy: -152.972311 where: bonds (distance) C4'-P energy: -38.725 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -38.282 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -10.854 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: 69 Temperature: 1.350000 Total energy: -210.136989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.136989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.136989 (E_RNA) where: Base-Base interactions energy: -80.030 where: short stacking energy: -73.796 Base-Backbone interact. energy: -0.208 local terms energy: -129.898547 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -34.538 flat angles C4'-P-C4' energy: -39.494 flat angles P-C4'-P energy: -15.302 tors. eta vs tors. theta energy: 1.178 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: 3 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -773.039818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.039818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.039818 (E_RNA) where: Base-Base interactions energy: -530.863 where: short stacking energy: -231.935 Base-Backbone interact. energy: -0.402 local terms energy: -241.774905 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -70.108 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: 2, replica: 4 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -704.936999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.936999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.936999 (E_RNA) where: Base-Base interactions energy: -467.931 where: short stacking energy: -203.124 Base-Backbone interact. energy: -1.238 local terms energy: -235.767435 where: bonds (distance) C4'-P energy: -44.618 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -48.352 flat angles P-C4'-P energy: -36.545 tors. eta vs tors. theta energy: -60.834 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: 3, replica: 10 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -659.443551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.443551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.443551 (E_RNA) where: Base-Base interactions energy: -428.812 where: short stacking energy: -185.627 Base-Backbone interact. energy: -2.337 local terms energy: -228.294103 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -49.999 flat angles C4'-P-C4' energy: -47.688 flat angles P-C4'-P energy: -32.931 tors. eta vs tors. theta energy: -54.355 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: 4, replica: 9 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -647.992755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.992755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.992755 (E_RNA) where: Base-Base interactions energy: -442.456 where: short stacking energy: -178.990 Base-Backbone interact. energy: -0.173 local terms energy: -205.363532 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -47.841 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -38.151 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: 5, replica: 2 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -573.654455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.654455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.654455 (E_RNA) where: Base-Base interactions energy: -376.204 where: short stacking energy: -145.204 Base-Backbone interact. energy: -1.204 local terms energy: -196.247339 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -39.905 flat angles P-C4'-P energy: -24.737 tors. eta vs tors. theta energy: -43.159 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: 70 Temperature: 1.150000 Total energy: -514.279648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.279648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.279648 (E_RNA) where: Base-Base interactions energy: -332.624 where: short stacking energy: -147.266 Base-Backbone interact. energy: -0.215 local terms energy: -181.440684 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -47.351 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -34.872 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: 7, replica: 8 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -540.537956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.537956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.537956 (E_RNA) where: Base-Base interactions energy: -380.202 where: short stacking energy: -158.375 Base-Backbone interact. energy: 3.762 local terms energy: -164.098474 where: bonds (distance) C4'-P energy: -37.622 bonds (distance) P-C4' energy: -26.840 flat angles C4'-P-C4' energy: -47.432 flat angles P-C4'-P energy: -23.450 tors. eta vs tors. theta energy: -28.755 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: 5 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -330.221216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.221216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.221216 (E_RNA) where: Base-Base interactions energy: -189.203 where: short stacking energy: -93.025 Base-Backbone interact. energy: 0.459 local terms energy: -141.476918 where: bonds (distance) C4'-P energy: -28.159 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -34.909 flat angles P-C4'-P energy: -21.194 tors. eta vs tors. theta energy: -17.624 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: 9, replica: 7 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -396.784465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.784465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.784465 (E_RNA) where: Base-Base interactions energy: -235.889 where: short stacking energy: -116.922 Base-Backbone interact. energy: 0.644 local terms energy: -161.539874 where: bonds (distance) C4'-P energy: -35.493 bonds (distance) P-C4' energy: -38.404 flat angles C4'-P-C4' energy: -42.614 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -18.019 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: 1 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -192.934675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.934675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.934675 (E_RNA) where: Base-Base interactions energy: -81.565 where: short stacking energy: -57.274 Base-Backbone interact. energy: -1.013 local terms energy: -110.356722 where: bonds (distance) C4'-P energy: -26.180 bonds (distance) P-C4' energy: -43.015 flat angles C4'-P-C4' energy: -34.224 flat angles P-C4'-P energy: -14.146 tors. eta vs tors. theta energy: 7.209 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: 3 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -779.614429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.614429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.614429 (E_RNA) where: Base-Base interactions energy: -533.216 where: short stacking energy: -225.750 Base-Backbone interact. energy: -1.188 local terms energy: -245.210348 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -45.908 flat angles C4'-P-C4' energy: -53.954 flat angles P-C4'-P energy: -33.409 tors. eta vs tors. theta energy: -65.214 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: 4 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -696.886203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.886203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.886203 (E_RNA) where: Base-Base interactions energy: -469.081 where: short stacking energy: -204.164 Base-Backbone interact. energy: -1.060 local terms energy: -226.744307 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -39.336 flat angles C4'-P-C4' energy: -48.110 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -60.599 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: 10 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -667.495739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.495739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.495739 (E_RNA) where: Base-Base interactions energy: -441.159 where: short stacking energy: -202.045 Base-Backbone interact. energy: 0.022 local terms energy: -226.358212 where: bonds (distance) C4'-P energy: -40.421 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -48.727 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -63.566 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: 9 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -656.702916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.702916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.702916 (E_RNA) where: Base-Base interactions energy: -469.806 where: short stacking energy: -193.011 Base-Backbone interact. energy: 0.783 local terms energy: -187.679678 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -31.947 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -29.952 tors. eta vs tors. theta energy: -44.193 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: 5, replica: 2 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -614.970504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.970504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.970504 (E_RNA) where: Base-Base interactions energy: -396.854 where: short stacking energy: -153.568 Base-Backbone interact. energy: 0.207 local terms energy: -218.323428 where: bonds (distance) C4'-P energy: -47.621 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -45.688 flat angles P-C4'-P energy: -35.222 tors. eta vs tors. theta energy: -46.740 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: 8 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -559.930948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.930948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.930948 (E_RNA) where: Base-Base interactions energy: -372.527 where: short stacking energy: -155.574 Base-Backbone interact. energy: -2.085 local terms energy: -185.318320 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -41.065 flat angles P-C4'-P energy: -30.014 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: 7, replica: 6 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -516.180418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.180418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.180418 (E_RNA) where: Base-Base interactions energy: -325.819 where: short stacking energy: -155.308 Base-Backbone interact. energy: 0.851 local terms energy: -191.212352 where: bonds (distance) C4'-P energy: -29.395 bonds (distance) P-C4' energy: -39.397 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -43.189 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: 8, replica: 7 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -420.907983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.907983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.907983 (E_RNA) where: Base-Base interactions energy: -234.174 where: short stacking energy: -117.612 Base-Backbone interact. energy: -1.244 local terms energy: -185.490046 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -47.255 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -26.264 tors. eta vs tors. theta energy: -30.758 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: 5 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -295.486408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.486408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.486408 (E_RNA) where: Base-Base interactions energy: -138.089 where: short stacking energy: -84.493 Base-Backbone interact. energy: -0.893 local terms energy: -156.504593 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -40.729 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -30.702 tors. eta vs tors. theta energy: -9.158 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: 71 Temperature: 1.350000 Total energy: -196.600490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.600490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.600490 (E_RNA) where: Base-Base interactions energy: -85.622 where: short stacking energy: -77.818 Base-Backbone interact. energy: -0.769 local terms energy: -110.209912 where: bonds (distance) C4'-P energy: -37.140 bonds (distance) P-C4' energy: -31.086 flat angles C4'-P-C4' energy: -32.347 flat angles P-C4'-P energy: -18.734 tors. eta vs tors. theta energy: 9.097 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: 1, replica: 3 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -788.242294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.242294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.242294 (E_RNA) where: Base-Base interactions energy: -542.237 where: short stacking energy: -235.033 Base-Backbone interact. energy: -0.175 local terms energy: -245.830635 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -67.954 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: 2, replica: 4 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -744.486314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.486314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.486314 (E_RNA) where: Base-Base interactions energy: -507.940 where: short stacking energy: -213.406 Base-Backbone interact. energy: -1.436 local terms energy: -235.109584 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -43.271 flat angles C4'-P-C4' energy: -53.432 flat angles P-C4'-P energy: -32.603 tors. eta vs tors. theta energy: -62.685 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: 3, replica: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -723.322426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.322426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.322426 (E_RNA) where: Base-Base interactions energy: -507.277 where: short stacking energy: -209.654 Base-Backbone interact. energy: -0.323 local terms energy: -215.722169 where: bonds (distance) C4'-P energy: -35.775 bonds (distance) P-C4' energy: -51.013 flat angles C4'-P-C4' energy: -41.301 flat angles P-C4'-P energy: -30.708 tors. eta vs tors. theta energy: -56.925 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: 10 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -638.685099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.685099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.685099 (E_RNA) where: Base-Base interactions energy: -427.999 where: short stacking energy: -195.482 Base-Backbone interact. energy: -0.449 local terms energy: -210.236493 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -43.659 flat angles P-C4'-P energy: -21.008 tors. eta vs tors. theta energy: -57.293 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: 5, replica: 8 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -582.897364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.897364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.897364 (E_RNA) where: Base-Base interactions energy: -376.351 where: short stacking energy: -152.020 Base-Backbone interact. energy: 4.171 local terms energy: -210.716408 where: bonds (distance) C4'-P energy: -38.812 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -47.809 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: 6, replica: 2 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -594.703690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.703690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.703690 (E_RNA) where: Base-Base interactions energy: -406.964 where: short stacking energy: -177.390 Base-Backbone interact. energy: 0.148 local terms energy: -187.887698 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -36.430 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -29.821 tors. eta vs tors. theta energy: -42.907 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: 7, replica: 6 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -528.936004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.936004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.936004 (E_RNA) where: Base-Base interactions energy: -345.372 where: short stacking energy: -160.582 Base-Backbone interact. energy: -0.493 local terms energy: -183.071599 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -28.000 flat angles C4'-P-C4' energy: -41.092 flat angles P-C4'-P energy: -30.839 tors. eta vs tors. theta energy: -40.732 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: 7 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -411.294470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.294470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.294470 (E_RNA) where: Base-Base interactions energy: -232.021 where: short stacking energy: -121.464 Base-Backbone interact. energy: 1.965 local terms energy: -181.238704 where: bonds (distance) C4'-P energy: -38.168 bonds (distance) P-C4' energy: -41.458 flat angles C4'-P-C4' energy: -45.620 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -27.985 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: 5 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -280.629394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.629394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.629394 (E_RNA) where: Base-Base interactions energy: -130.863 where: short stacking energy: -89.598 Base-Backbone interact. energy: -0.162 local terms energy: -149.604209 where: bonds (distance) C4'-P energy: -46.447 bonds (distance) P-C4' energy: -43.070 flat angles C4'-P-C4' energy: -41.400 flat angles P-C4'-P energy: -14.280 tors. eta vs tors. theta energy: -4.407 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: 10, replica: 1 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -222.607433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.607433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.607433 (E_RNA) where: Base-Base interactions energy: -100.021 where: short stacking energy: -71.386 Base-Backbone interact. energy: 1.420 local terms energy: -124.006518 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -42.462 flat angles C4'-P-C4' energy: -23.424 flat angles P-C4'-P energy: -25.528 tors. eta vs tors. theta energy: 8.118 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: 1, replica: 3 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -783.144991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.144991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.144991 (E_RNA) where: Base-Base interactions energy: -535.622 where: short stacking energy: -222.049 Base-Backbone interact. energy: -0.433 local terms energy: -247.089668 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -53.906 flat angles P-C4'-P energy: -36.804 tors. eta vs tors. theta energy: -63.539 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: 2, replica: 9 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -730.701797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.701797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.701797 (E_RNA) where: Base-Base interactions energy: -500.372 where: short stacking energy: -210.945 Base-Backbone interact. energy: -0.804 local terms energy: -229.525991 where: bonds (distance) C4'-P energy: -46.329 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -51.788 flat angles P-C4'-P energy: -39.208 tors. eta vs tors. theta energy: -51.746 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: 4 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -682.634713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.634713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.634713 (E_RNA) where: Base-Base interactions energy: -449.910 where: short stacking energy: -204.957 Base-Backbone interact. energy: -1.052 local terms energy: -231.672450 where: bonds (distance) C4'-P energy: -34.729 bonds (distance) P-C4' energy: -47.848 flat angles C4'-P-C4' energy: -46.381 flat angles P-C4'-P energy: -34.125 tors. eta vs tors. theta energy: -68.589 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: 4, replica: 10 ===================================== Write number: 73 Temperature: 1.050000 Total energy: -644.541562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.541562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.541562 (E_RNA) where: Base-Base interactions energy: -434.101 where: short stacking energy: -185.978 Base-Backbone interact. energy: -1.031 local terms energy: -209.409651 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -51.335 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: 5, replica: 8 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -572.275598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.275598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.275598 (E_RNA) where: Base-Base interactions energy: -396.432 where: short stacking energy: -174.706 Base-Backbone interact. energy: 4.614 local terms energy: -180.456808 where: bonds (distance) C4'-P energy: -32.066 bonds (distance) P-C4' energy: -37.145 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -26.858 tors. eta vs tors. theta energy: -45.229 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: 6, replica: 6 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -505.127050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.127050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.127050 (E_RNA) where: Base-Base interactions energy: -309.646 where: short stacking energy: -152.004 Base-Backbone interact. energy: -2.180 local terms energy: -193.301080 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -43.775 flat angles P-C4'-P energy: -24.160 tors. eta vs tors. theta energy: -38.736 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: 2 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -512.026078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.026078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.026078 (E_RNA) where: Base-Base interactions energy: -327.701 where: short stacking energy: -154.864 Base-Backbone interact. energy: -1.506 local terms energy: -182.819457 where: bonds (distance) C4'-P energy: -43.575 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -35.537 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -32.846 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: 8, replica: 7 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -419.368627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.368627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.368627 (E_RNA) where: Base-Base interactions energy: -264.299 where: short stacking energy: -126.063 Base-Backbone interact. energy: -0.215 local terms energy: -154.854252 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -35.700 flat angles C4'-P-C4' energy: -33.528 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -21.538 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: 9, replica: 5 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -271.368963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.368963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.368963 (E_RNA) where: Base-Base interactions energy: -144.849 where: short stacking energy: -80.595 Base-Backbone interact. energy: -0.306 local terms energy: -126.214167 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -40.021 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -15.053 tors. eta vs tors. theta energy: 4.258 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: 10, replica: 1 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -213.947804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.947804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.947804 (E_RNA) where: Base-Base interactions energy: -84.218 where: short stacking energy: -45.084 Base-Backbone interact. energy: 0.222 local terms energy: -129.951518 where: bonds (distance) C4'-P energy: -38.047 bonds (distance) P-C4' energy: -38.742 flat angles C4'-P-C4' energy: -33.981 flat angles P-C4'-P energy: -24.117 tors. eta vs tors. theta energy: 4.935 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: 1, replica: 3 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -768.665546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.665546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.665546 (E_RNA) where: Base-Base interactions energy: -532.521 where: short stacking energy: -206.647 Base-Backbone interact. energy: -0.326 local terms energy: -235.818065 where: bonds (distance) C4'-P energy: -47.195 bonds (distance) P-C4' energy: -44.321 flat angles C4'-P-C4' energy: -49.773 flat angles P-C4'-P energy: -34.648 tors. eta vs tors. theta energy: -59.881 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: 9 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -718.689163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.689163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.689163 (E_RNA) where: Base-Base interactions energy: -497.967 where: short stacking energy: -211.661 Base-Backbone interact. energy: -1.638 local terms energy: -219.084385 where: bonds (distance) C4'-P energy: -40.679 bonds (distance) P-C4' energy: -50.710 flat angles C4'-P-C4' energy: -45.858 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -50.031 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -689.030438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.030438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.030438 (E_RNA) where: Base-Base interactions energy: -465.327 where: short stacking energy: -214.814 Base-Backbone interact. energy: 0.253 local terms energy: -223.956159 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -43.769 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -59.608 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: 4, replica: 10 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -608.985822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.985822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.985822 (E_RNA) where: Base-Base interactions energy: -391.531 where: short stacking energy: -185.531 Base-Backbone interact. energy: -0.834 local terms energy: -216.621648 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -48.237 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -23.722 tors. eta vs tors. theta energy: -53.164 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: 5, replica: 6 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -585.316019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.316019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.316019 (E_RNA) where: Base-Base interactions energy: -399.369 where: short stacking energy: -177.642 Base-Backbone interact. energy: -0.703 local terms energy: -185.244072 where: bonds (distance) C4'-P energy: -31.160 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -53.321 flat angles P-C4'-P energy: -15.456 tors. eta vs tors. theta energy: -44.527 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: 6, replica: 8 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -538.556575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.556575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.556575 (E_RNA) where: Base-Base interactions energy: -358.076 where: short stacking energy: -155.133 Base-Backbone interact. energy: -1.299 local terms energy: -179.181401 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -44.101 flat angles C4'-P-C4' energy: -33.495 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -30.771 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: 7, replica: 2 ===================================== Write number: 74 Temperature: 1.200000 Total energy: -467.577550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.577550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.577550 (E_RNA) where: Base-Base interactions energy: -306.850 where: short stacking energy: -121.791 Base-Backbone interact. energy: 1.503 local terms energy: -162.230228 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -45.171 flat angles C4'-P-C4' energy: -30.887 flat angles P-C4'-P energy: -14.227 tors. eta vs tors. theta energy: -32.713 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: 8, replica: 7 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -444.854809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.854809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.854809 (E_RNA) where: Base-Base interactions energy: -268.566 where: short stacking energy: -142.395 Base-Backbone interact. energy: -0.152 local terms energy: -176.137298 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -43.936 flat angles P-C4'-P energy: -17.401 tors. eta vs tors. theta energy: -39.791 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: 9, replica: 5 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -273.454023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.454023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.454023 (E_RNA) where: Base-Base interactions energy: -128.689 where: short stacking energy: -71.447 Base-Backbone interact. energy: -0.006 local terms energy: -144.758950 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -33.978 flat angles C4'-P-C4' energy: -36.687 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -1.649 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: 10, replica: 1 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -206.617192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.617192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.617192 (E_RNA) where: Base-Base interactions energy: -84.080 where: short stacking energy: -57.946 Base-Backbone interact. energy: 1.318 local terms energy: -123.855383 where: bonds (distance) C4'-P energy: -30.569 bonds (distance) P-C4' energy: -37.213 flat angles C4'-P-C4' energy: -34.795 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: 2.115 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: 3 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -764.499068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.499068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.499068 (E_RNA) where: Base-Base interactions energy: -522.068 where: short stacking energy: -215.113 Base-Backbone interact. energy: -1.879 local terms energy: -240.552856 where: bonds (distance) C4'-P energy: -46.803 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -38.276 tors. eta vs tors. theta energy: -65.187 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: 9 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -733.048581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.048581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.048581 (E_RNA) where: Base-Base interactions energy: -497.950 where: short stacking energy: -211.849 Base-Backbone interact. energy: -0.453 local terms energy: -234.645047 where: bonds (distance) C4'-P energy: -49.146 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -51.852 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -57.169 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -693.951677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.951677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.951677 (E_RNA) where: Base-Base interactions energy: -455.617 where: short stacking energy: -209.026 Base-Backbone interact. energy: 0.408 local terms energy: -238.742651 where: bonds (distance) C4'-P energy: -50.521 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -44.533 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -60.539 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: 10 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -623.100248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.100248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.100248 (E_RNA) where: Base-Base interactions energy: -405.185 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.622 local terms energy: -217.293504 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -40.698 flat angles C4'-P-C4' energy: -39.403 flat angles P-C4'-P energy: -23.273 tors. eta vs tors. theta energy: -64.278 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: 5, replica: 6 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -618.076695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.076695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.076695 (E_RNA) where: Base-Base interactions energy: -413.008 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.874 local terms energy: -204.194178 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -45.163 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -32.936 tors. eta vs tors. theta energy: -44.166 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: 6, replica: 8 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -543.898543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.898543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.898543 (E_RNA) where: Base-Base interactions energy: -344.007 where: short stacking energy: -148.723 Base-Backbone interact. energy: -1.425 local terms energy: -198.467150 where: bonds (distance) C4'-P energy: -38.428 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -40.494 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -42.064 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: 75 Temperature: 1.200000 Total energy: -483.794867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.794867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.794867 (E_RNA) where: Base-Base interactions energy: -310.815 where: short stacking energy: -149.766 Base-Backbone interact. energy: -1.110 local terms energy: -171.870251 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -41.249 flat angles P-C4'-P energy: -31.058 tors. eta vs tors. theta energy: -27.446 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: 8, replica: 7 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -441.169606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.169606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.169606 (E_RNA) where: Base-Base interactions energy: -260.827 where: short stacking energy: -122.866 Base-Backbone interact. energy: -0.900 local terms energy: -179.442814 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -33.474 flat angles P-C4'-P energy: -26.881 tors. eta vs tors. theta energy: -38.815 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: 9, replica: 5 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -262.552990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.552990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.552990 (E_RNA) where: Base-Base interactions energy: -118.553 where: short stacking energy: -61.613 Base-Backbone interact. energy: -0.788 local terms energy: -143.211340 where: bonds (distance) C4'-P energy: -36.626 bonds (distance) P-C4' energy: -47.647 flat angles C4'-P-C4' energy: -32.224 flat angles P-C4'-P energy: -26.985 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: 10, replica: 1 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -214.761721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.761721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.761721 (E_RNA) where: Base-Base interactions energy: -99.216 where: short stacking energy: -59.736 Base-Backbone interact. energy: -0.185 local terms energy: -115.360250 where: bonds (distance) C4'-P energy: -45.659 bonds (distance) P-C4' energy: -41.514 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -4.790 tors. eta vs tors. theta energy: 9.434 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: 1, replica: 3 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -776.166883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.166883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.166883 (E_RNA) where: Base-Base interactions energy: -530.154 where: short stacking energy: -228.306 Base-Backbone interact. energy: -0.245 local terms energy: -245.767605 where: bonds (distance) C4'-P energy: -43.924 bonds (distance) P-C4' energy: -51.979 flat angles C4'-P-C4' energy: -46.187 flat angles P-C4'-P energy: -32.906 tors. eta vs tors. theta energy: -70.771 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: 2, replica: 9 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -724.676825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.676825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.676825 (E_RNA) where: Base-Base interactions energy: -509.799 where: short stacking energy: -208.939 Base-Backbone interact. energy: -0.274 local terms energy: -214.603950 where: bonds (distance) C4'-P energy: -46.560 bonds (distance) P-C4' energy: -44.170 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -26.857 tors. eta vs tors. theta energy: -53.985 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: 3, replica: 4 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -708.810909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.810909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.810909 (E_RNA) where: Base-Base interactions energy: -470.792 where: short stacking energy: -216.983 Base-Backbone interact. energy: -0.882 local terms energy: -237.136772 where: bonds (distance) C4'-P energy: -45.835 bonds (distance) P-C4' energy: -46.818 flat angles C4'-P-C4' energy: -49.953 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -66.479 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: 4, replica: 10 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -633.488908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.488908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.488908 (E_RNA) where: Base-Base interactions energy: -410.402 where: short stacking energy: -186.910 Base-Backbone interact. energy: -0.009 local terms energy: -223.078010 where: bonds (distance) C4'-P energy: -43.162 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -45.846 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -54.266 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: 76 Temperature: 1.100000 Total energy: -602.977556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.977556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.977556 (E_RNA) where: Base-Base interactions energy: -395.140 where: short stacking energy: -159.009 Base-Backbone interact. energy: -0.845 local terms energy: -206.992992 where: bonds (distance) C4'-P energy: -35.727 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -48.906 flat angles P-C4'-P energy: -26.977 tors. eta vs tors. theta energy: -46.180 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: 6, replica: 8 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -547.010709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.010709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.010709 (E_RNA) where: Base-Base interactions energy: -345.714 where: short stacking energy: -160.726 Base-Backbone interact. energy: 0.353 local terms energy: -201.650411 where: bonds (distance) C4'-P energy: -46.818 bonds (distance) P-C4' energy: -41.237 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -36.018 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: 2 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -436.005477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.005477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.005477 (E_RNA) where: Base-Base interactions energy: -270.933 where: short stacking energy: -134.550 Base-Backbone interact. energy: -1.228 local terms energy: -163.844990 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -23.371 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: 8, replica: 7 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -444.480515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.480515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.480515 (E_RNA) where: Base-Base interactions energy: -279.370 where: short stacking energy: -140.612 Base-Backbone interact. energy: -1.995 local terms energy: -163.115245 where: bonds (distance) C4'-P energy: -30.765 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -29.441 flat angles P-C4'-P energy: -24.635 tors. eta vs tors. theta energy: -35.194 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: 76 Temperature: 1.300000 Total energy: -242.514496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.514496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.514496 (E_RNA) where: Base-Base interactions energy: -108.878 where: short stacking energy: -78.712 Base-Backbone interact. energy: 0.850 local terms energy: -134.486034 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -35.994 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -23.225 tors. eta vs tors. theta energy: -4.704 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: 10, replica: 5 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -279.280987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.280987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.280987 (E_RNA) where: Base-Base interactions energy: -138.436 where: short stacking energy: -77.928 Base-Backbone interact. energy: -2.351 local terms energy: -138.493753 where: bonds (distance) C4'-P energy: -37.617 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -37.116 flat angles P-C4'-P energy: -23.822 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: 3 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -789.288223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.288223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.288223 (E_RNA) where: Base-Base interactions energy: -528.484 where: short stacking energy: -226.701 Base-Backbone interact. energy: -0.251 local terms energy: -260.553423 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -50.571 flat angles C4'-P-C4' energy: -56.126 flat angles P-C4'-P energy: -38.098 tors. eta vs tors. theta energy: -73.936 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: 2, replica: 4 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -736.070685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.070685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.070685 (E_RNA) where: Base-Base interactions energy: -506.059 where: short stacking energy: -221.263 Base-Backbone interact. energy: -0.399 local terms energy: -229.613330 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -48.434 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -64.605 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: 3, replica: 9 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -702.327226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.327226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.327226 (E_RNA) where: Base-Base interactions energy: -477.875 where: short stacking energy: -184.644 Base-Backbone interact. energy: -1.001 local terms energy: -223.451056 where: bonds (distance) C4'-P energy: -50.847 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -45.114 flat angles P-C4'-P energy: -34.306 tors. eta vs tors. theta energy: -49.737 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: 4, replica: 6 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -624.179362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.179362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.179362 (E_RNA) where: Base-Base interactions energy: -406.448 where: short stacking energy: -176.326 Base-Backbone interact. energy: -1.412 local terms energy: -216.319244 where: bonds (distance) C4'-P energy: -40.677 bonds (distance) P-C4' energy: -40.642 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -50.163 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: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -638.671662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.671662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.671662 (E_RNA) where: Base-Base interactions energy: -425.598 where: short stacking energy: -172.557 Base-Backbone interact. energy: -1.240 local terms energy: -211.834247 where: bonds (distance) C4'-P energy: -37.408 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -48.699 flat angles P-C4'-P energy: -31.410 tors. eta vs tors. theta energy: -47.385 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: 8 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -546.307967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.307967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.307967 (E_RNA) where: Base-Base interactions energy: -349.641 where: short stacking energy: -148.541 Base-Backbone interact. energy: 0.228 local terms energy: -196.894510 where: bonds (distance) C4'-P energy: -38.367 bonds (distance) P-C4' energy: -40.814 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -27.555 tors. eta vs tors. theta energy: -45.088 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: 2 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -452.666665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.666665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.666665 (E_RNA) where: Base-Base interactions energy: -284.550 where: short stacking energy: -126.789 Base-Backbone interact. energy: 0.012 local terms energy: -168.129313 where: bonds (distance) C4'-P energy: -37.778 bonds (distance) P-C4' energy: -44.309 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -20.363 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: 7 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -430.082325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.082325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.082325 (E_RNA) where: Base-Base interactions energy: -249.167 where: short stacking energy: -117.397 Base-Backbone interact. energy: 0.566 local terms energy: -181.480530 where: bonds (distance) C4'-P energy: -37.838 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -41.048 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -28.002 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: 9, replica: 1 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -233.346408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.346408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.346408 (E_RNA) where: Base-Base interactions energy: -85.524 where: short stacking energy: -58.656 Base-Backbone interact. energy: -0.939 local terms energy: -146.884169 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -37.118 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: -0.071 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: 5 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -282.735067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.735067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.735067 (E_RNA) where: Base-Base interactions energy: -133.197 where: short stacking energy: -69.435 Base-Backbone interact. energy: -0.503 local terms energy: -149.034963 where: bonds (distance) C4'-P energy: -36.245 bonds (distance) P-C4' energy: -45.313 flat angles C4'-P-C4' energy: -33.243 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -5.666 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: 3 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -783.750325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.750325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.750325 (E_RNA) where: Base-Base interactions energy: -537.607 where: short stacking energy: -231.346 Base-Backbone interact. energy: -1.794 local terms energy: -244.349169 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -45.396 flat angles C4'-P-C4' energy: -51.172 flat angles P-C4'-P energy: -40.852 tors. eta vs tors. theta energy: -65.937 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: 4 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -723.171574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.171574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.171574 (E_RNA) where: Base-Base interactions energy: -485.994 where: short stacking energy: -218.682 Base-Backbone interact. energy: -0.748 local terms energy: -236.429364 where: bonds (distance) C4'-P energy: -43.385 bonds (distance) P-C4' energy: -46.777 flat angles C4'-P-C4' energy: -52.616 flat angles P-C4'-P energy: -27.224 tors. eta vs tors. theta energy: -66.427 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: 9 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -695.066763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.066763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.066763 (E_RNA) where: Base-Base interactions energy: -484.168 where: short stacking energy: -196.857 Base-Backbone interact. energy: 2.370 local terms energy: -213.268336 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -42.660 flat angles C4'-P-C4' energy: -44.867 flat angles P-C4'-P energy: -31.769 tors. eta vs tors. theta energy: -53.174 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: 6 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -612.351726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.351726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.351726 (E_RNA) where: Base-Base interactions energy: -399.837 where: short stacking energy: -178.351 Base-Backbone interact. energy: -1.262 local terms energy: -211.252593 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -47.834 flat angles C4'-P-C4' energy: -46.385 flat angles P-C4'-P energy: -33.722 tors. eta vs tors. theta energy: -38.779 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -616.110674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.110674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.110674 (E_RNA) where: Base-Base interactions energy: -413.902 where: short stacking energy: -186.701 Base-Backbone interact. energy: -1.929 local terms energy: -200.279261 where: bonds (distance) C4'-P energy: -34.577 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -26.605 tors. eta vs tors. theta energy: -50.157 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: 6, replica: 8 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -543.678794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.678794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.678794 (E_RNA) where: Base-Base interactions energy: -347.966 where: short stacking energy: -159.798 Base-Backbone interact. energy: -2.219 local terms energy: -193.493618 where: bonds (distance) C4'-P energy: -43.418 bonds (distance) P-C4' energy: -44.456 flat angles C4'-P-C4' energy: -41.007 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -35.474 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: 78 Temperature: 1.200000 Total energy: -443.030630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.030630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.030630 (E_RNA) where: Base-Base interactions energy: -277.510 where: short stacking energy: -135.560 Base-Backbone interact. energy: 2.781 local terms energy: -168.301290 where: bonds (distance) C4'-P energy: -36.516 bonds (distance) P-C4' energy: -33.312 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -27.806 tors. eta vs tors. theta energy: -27.345 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: 7 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -430.881714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.881714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.881714 (E_RNA) where: Base-Base interactions energy: -255.805 where: short stacking energy: -130.736 Base-Backbone interact. energy: -0.217 local terms energy: -174.859731 where: bonds (distance) C4'-P energy: -34.159 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -43.918 flat angles P-C4'-P energy: -28.087 tors. eta vs tors. theta energy: -28.814 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: 5 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -275.164164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.164164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.164164 (E_RNA) where: Base-Base interactions energy: -144.231 where: short stacking energy: -81.718 Base-Backbone interact. energy: -0.623 local terms energy: -130.309933 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -36.696 flat angles P-C4'-P energy: -16.982 tors. eta vs tors. theta energy: -1.399 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: 78 Temperature: 1.350000 Total energy: -212.565208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.565208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.565208 (E_RNA) where: Base-Base interactions energy: -89.330 where: short stacking energy: -44.349 Base-Backbone interact. energy: -1.458 local terms energy: -121.776544 where: bonds (distance) C4'-P energy: -33.227 bonds (distance) P-C4' energy: -41.273 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -16.962 tors. eta vs tors. theta energy: 7.060 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: 1, replica: 3 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -778.993245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.993245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.993245 (E_RNA) where: Base-Base interactions energy: -541.763 where: short stacking energy: -231.245 Base-Backbone interact. energy: -0.069 local terms energy: -237.160624 where: bonds (distance) C4'-P energy: -45.210 bonds (distance) P-C4' energy: -39.181 flat angles C4'-P-C4' energy: -43.462 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -73.683 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: 9 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -731.786398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.786398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.786398 (E_RNA) where: Base-Base interactions energy: -509.416 where: short stacking energy: -205.155 Base-Backbone interact. energy: -0.078 local terms energy: -222.291943 where: bonds (distance) C4'-P energy: -37.071 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -40.472 tors. eta vs tors. theta energy: -53.649 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: 4 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -725.047839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.047839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.047839 (E_RNA) where: Base-Base interactions energy: -477.587 where: short stacking energy: -213.910 Base-Backbone interact. energy: 0.540 local terms energy: -248.001493 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -40.336 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -41.503 tors. eta vs tors. theta energy: -67.702 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: 4, replica: 6 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -596.585219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.585219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.585219 (E_RNA) where: Base-Base interactions energy: -405.151 where: short stacking energy: -168.920 Base-Backbone interact. energy: -0.623 local terms energy: -190.811336 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -34.931 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -26.527 tors. eta vs tors. theta energy: -39.313 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: 5, replica: 10 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -617.958824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.958824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.958824 (E_RNA) where: Base-Base interactions energy: -421.252 where: short stacking energy: -182.146 Base-Backbone interact. energy: 1.523 local terms energy: -198.229755 where: bonds (distance) C4'-P energy: -42.782 bonds (distance) P-C4' energy: -34.268 flat angles C4'-P-C4' energy: -49.199 flat angles P-C4'-P energy: -23.776 tors. eta vs tors. theta energy: -48.204 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: 6, replica: 8 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -535.281792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.281792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.281792 (E_RNA) where: Base-Base interactions energy: -353.135 where: short stacking energy: -145.061 Base-Backbone interact. energy: 1.775 local terms energy: -183.922182 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -38.232 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -34.154 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: 7, replica: 2 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -472.827448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.827448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.827448 (E_RNA) where: Base-Base interactions energy: -301.106 where: short stacking energy: -135.807 Base-Backbone interact. energy: -1.648 local terms energy: -170.073645 where: bonds (distance) C4'-P energy: -45.519 bonds (distance) P-C4' energy: -44.918 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: -28.221 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: 8, replica: 7 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -396.869986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.869986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.869986 (E_RNA) where: Base-Base interactions energy: -235.249 where: short stacking energy: -115.698 Base-Backbone interact. energy: -0.298 local terms energy: -161.323063 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -20.097 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: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -282.986276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.986276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.986276 (E_RNA) where: Base-Base interactions energy: -149.078 where: short stacking energy: -84.049 Base-Backbone interact. energy: 1.485 local terms energy: -135.392649 where: bonds (distance) C4'-P energy: -41.687 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -36.928 flat angles P-C4'-P energy: -16.367 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: 10, replica: 1 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -202.832770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.832770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.832770 (E_RNA) where: Base-Base interactions energy: -80.841 where: short stacking energy: -49.050 Base-Backbone interact. energy: 2.395 local terms energy: -124.386916 where: bonds (distance) C4'-P energy: -36.826 bonds (distance) P-C4' energy: -43.427 flat angles C4'-P-C4' energy: -27.245 flat angles P-C4'-P energy: -20.754 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: 1, replica: 3 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -777.972919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.972919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.972919 (E_RNA) where: Base-Base interactions energy: -535.722 where: short stacking energy: -238.504 Base-Backbone interact. energy: 0.096 local terms energy: -242.347161 where: bonds (distance) C4'-P energy: -49.549 bonds (distance) P-C4' energy: -41.626 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -73.088 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: 9 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -713.547464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.547464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.547464 (E_RNA) where: Base-Base interactions energy: -498.530 where: short stacking energy: -208.360 Base-Backbone interact. energy: 1.795 local terms energy: -216.812539 where: bonds (distance) C4'-P energy: -48.139 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -47.356 flat angles P-C4'-P energy: -26.814 tors. eta vs tors. theta energy: -52.079 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: 80 Temperature: 1.000000 Total energy: -639.170612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.170612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.170612 (E_RNA) where: Base-Base interactions energy: -426.776 where: short stacking energy: -175.830 Base-Backbone interact. energy: -0.268 local terms energy: -212.126654 where: bonds (distance) C4'-P energy: -40.658 bonds (distance) P-C4' energy: -43.431 flat angles C4'-P-C4' energy: -38.798 flat angles P-C4'-P energy: -40.976 tors. eta vs tors. theta energy: -48.263 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: 4, replica: 4 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -694.016842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.016842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.016842 (E_RNA) where: Base-Base interactions energy: -468.374 where: short stacking energy: -197.898 Base-Backbone interact. energy: -0.671 local terms energy: -224.972273 where: bonds (distance) C4'-P energy: -38.119 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -47.680 flat angles P-C4'-P energy: -29.253 tors. eta vs tors. theta energy: -69.057 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: 80 Temperature: 1.100000 Total energy: -613.864360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.864360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.864360 (E_RNA) where: Base-Base interactions energy: -418.549 where: short stacking energy: -171.423 Base-Backbone interact. energy: 2.993 local terms energy: -198.308671 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -42.024 flat angles C4'-P-C4' energy: -43.286 flat angles P-C4'-P energy: -22.280 tors. eta vs tors. theta energy: -49.906 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: 6, replica: 8 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -569.962877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.962877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.962877 (E_RNA) where: Base-Base interactions energy: -378.323 where: short stacking energy: -180.124 Base-Backbone interact. energy: -1.468 local terms energy: -190.171916 where: bonds (distance) C4'-P energy: -42.762 bonds (distance) P-C4' energy: -36.910 flat angles C4'-P-C4' energy: -39.941 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -40.755 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: 2 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -528.662292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.662292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.662292 (E_RNA) where: Base-Base interactions energy: -347.539 where: short stacking energy: -156.902 Base-Backbone interact. energy: -2.218 local terms energy: -178.905001 where: bonds (distance) C4'-P energy: -36.020 bonds (distance) P-C4' energy: -44.234 flat angles C4'-P-C4' energy: -38.817 flat angles P-C4'-P energy: -19.117 tors. eta vs tors. theta energy: -40.716 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: 7 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -408.012262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.012262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.012262 (E_RNA) where: Base-Base interactions energy: -245.071 where: short stacking energy: -118.725 Base-Backbone interact. energy: -0.462 local terms energy: -162.479544 where: bonds (distance) C4'-P energy: -43.827 bonds (distance) P-C4' energy: -38.185 flat angles C4'-P-C4' energy: -28.675 flat angles P-C4'-P energy: -30.281 tors. eta vs tors. theta energy: -21.512 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: 9, replica: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -282.004421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.004421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.004421 (E_RNA) where: Base-Base interactions energy: -136.475 where: short stacking energy: -89.467 Base-Backbone interact. energy: 1.875 local terms energy: -147.404499 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -49.591 flat angles C4'-P-C4' energy: -31.264 flat angles P-C4'-P energy: -20.660 tors. eta vs tors. theta energy: -13.582 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: 1 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -209.871352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.871352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.871352 (E_RNA) where: Base-Base interactions energy: -87.668 where: short stacking energy: -60.243 Base-Backbone interact. energy: 0.253 local terms energy: -122.455653 where: bonds (distance) C4'-P energy: -29.924 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -31.701 flat angles P-C4'-P energy: -26.772 tors. eta vs tors. theta energy: 5.035 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: 1, replica: 3 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -790.368530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.368530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.368530 (E_RNA) where: Base-Base interactions energy: -534.540 where: short stacking energy: -235.485 Base-Backbone interact. energy: 0.942 local terms energy: -256.770744 where: bonds (distance) C4'-P energy: -52.512 bonds (distance) P-C4' energy: -51.276 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -72.520 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: 2, replica: 9 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -730.060106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.060106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.060106 (E_RNA) where: Base-Base interactions energy: -504.185 where: short stacking energy: -203.928 Base-Backbone interact. energy: -0.281 local terms energy: -225.594005 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -46.117 flat angles C4'-P-C4' energy: -48.257 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -50.588 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: 6 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -641.437010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.437010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.437010 (E_RNA) where: Base-Base interactions energy: -422.194 where: short stacking energy: -178.608 Base-Backbone interact. energy: -0.139 local terms energy: -219.104238 where: bonds (distance) C4'-P energy: -43.555 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -54.008 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: 81 Temperature: 1.050000 Total energy: -676.360600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.360600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.360600 (E_RNA) where: Base-Base interactions energy: -456.144 where: short stacking energy: -204.368 Base-Backbone interact. energy: -1.250 local terms energy: -218.967093 where: bonds (distance) C4'-P energy: -37.594 bonds (distance) P-C4' energy: -48.265 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -31.082 tors. eta vs tors. theta energy: -52.140 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: 81 Temperature: 1.100000 Total energy: -639.890422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.890422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.890422 (E_RNA) where: Base-Base interactions energy: -424.528 where: short stacking energy: -211.607 Base-Backbone interact. energy: -0.048 local terms energy: -215.314251 where: bonds (distance) C4'-P energy: -40.140 bonds (distance) P-C4' energy: -36.505 flat angles C4'-P-C4' energy: -39.291 flat angles P-C4'-P energy: -34.189 tors. eta vs tors. theta energy: -65.189 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: 6, replica: 8 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -571.281978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.281978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.281978 (E_RNA) where: Base-Base interactions energy: -371.602 where: short stacking energy: -172.412 Base-Backbone interact. energy: 0.322 local terms energy: -200.002249 where: bonds (distance) C4'-P energy: -38.092 bonds (distance) P-C4' energy: -46.324 flat angles C4'-P-C4' energy: -39.428 flat angles P-C4'-P energy: -33.669 tors. eta vs tors. theta energy: -42.489 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: 7, replica: 2 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -541.038424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.038424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.038424 (E_RNA) where: Base-Base interactions energy: -348.952 where: short stacking energy: -150.061 Base-Backbone interact. energy: -1.163 local terms energy: -190.923956 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -32.344 flat angles P-C4'-P energy: -24.950 tors. eta vs tors. theta energy: -43.893 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: 8, replica: 7 ===================================== Write number: 81 Temperature: 1.250000 Total energy: -385.575632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.575632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.575632 (E_RNA) where: Base-Base interactions energy: -228.331 where: short stacking energy: -111.552 Base-Backbone interact. energy: -1.556 local terms energy: -155.688873 where: bonds (distance) C4'-P energy: -32.295 bonds (distance) P-C4' energy: -39.767 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -18.233 tors. eta vs tors. theta energy: -18.963 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: 9, replica: 5 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -271.049252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.049252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.049252 (E_RNA) where: Base-Base interactions energy: -136.608 where: short stacking energy: -72.448 Base-Backbone interact. energy: 0.807 local terms energy: -135.247694 where: bonds (distance) C4'-P energy: -45.727 bonds (distance) P-C4' energy: -44.667 flat angles C4'-P-C4' energy: -24.728 flat angles P-C4'-P energy: -17.230 tors. eta vs tors. theta energy: -2.896 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: 10, replica: 1 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -198.185256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.185256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.185256 (E_RNA) where: Base-Base interactions energy: -64.262 where: short stacking energy: -56.250 Base-Backbone interact. energy: -0.111 local terms energy: -133.812296 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -45.704 flat angles C4'-P-C4' energy: -38.590 flat angles P-C4'-P energy: -20.942 tors. eta vs tors. theta energy: 10.112 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: 1, replica: 3 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -790.511312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.511312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.511312 (E_RNA) where: Base-Base interactions energy: -548.949 where: short stacking energy: -237.106 Base-Backbone interact. energy: -0.861 local terms energy: -240.701155 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -37.974 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -40.365 tors. eta vs tors. theta energy: -71.692 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: 2, replica: 9 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -729.727490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.727490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.727490 (E_RNA) where: Base-Base interactions energy: -501.339 where: short stacking energy: -206.564 Base-Backbone interact. energy: -0.687 local terms energy: -227.701745 where: bonds (distance) C4'-P energy: -47.120 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -51.317 flat angles P-C4'-P energy: -28.739 tors. eta vs tors. theta energy: -52.253 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: 4 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -690.576425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.576425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.576425 (E_RNA) where: Base-Base interactions energy: -467.527 where: short stacking energy: -217.750 Base-Backbone interact. energy: 0.398 local terms energy: -223.447478 where: bonds (distance) C4'-P energy: -35.637 bonds (distance) P-C4' energy: -42.475 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -31.828 tors. eta vs tors. theta energy: -67.392 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: 4, replica: 6 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -633.119873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.119873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.119873 (E_RNA) where: Base-Base interactions energy: -425.274 where: short stacking energy: -193.005 Base-Backbone interact. energy: -1.042 local terms energy: -206.803983 where: bonds (distance) C4'-P energy: -47.526 bonds (distance) P-C4' energy: -35.455 flat angles C4'-P-C4' energy: -47.827 flat angles P-C4'-P energy: -28.135 tors. eta vs tors. theta energy: -47.861 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: 10 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -604.945208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.945208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.945208 (E_RNA) where: Base-Base interactions energy: -400.338 where: short stacking energy: -177.163 Base-Backbone interact. energy: 0.702 local terms energy: -205.310163 where: bonds (distance) C4'-P energy: -39.572 bonds (distance) P-C4' energy: -31.711 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -53.194 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: 6, replica: 8 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -545.812413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.812413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.812413 (E_RNA) where: Base-Base interactions energy: -365.996 where: short stacking energy: -151.321 Base-Backbone interact. energy: 0.154 local terms energy: -179.970342 where: bonds (distance) C4'-P energy: -39.482 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -22.812 tors. eta vs tors. theta energy: -31.636 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: 7, replica: 2 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -545.124023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.124023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.124023 (E_RNA) where: Base-Base interactions energy: -361.017 where: short stacking energy: -151.551 Base-Backbone interact. energy: 0.052 local terms energy: -184.159621 where: bonds (distance) C4'-P energy: -34.236 bonds (distance) P-C4' energy: -40.178 flat angles C4'-P-C4' energy: -36.075 flat angles P-C4'-P energy: -28.361 tors. eta vs tors. theta energy: -45.309 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: 7 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -413.476656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.476656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.476656 (E_RNA) where: Base-Base interactions energy: -251.091 where: short stacking energy: -111.766 Base-Backbone interact. energy: -0.548 local terms energy: -161.837381 where: bonds (distance) C4'-P energy: -27.783 bonds (distance) P-C4' energy: -45.725 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -26.451 tors. eta vs tors. theta energy: -22.517 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: 5 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -264.897861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.897861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.897861 (E_RNA) where: Base-Base interactions energy: -130.523 where: short stacking energy: -87.403 Base-Backbone interact. energy: -1.321 local terms energy: -133.054429 where: bonds (distance) C4'-P energy: -35.505 bonds (distance) P-C4' energy: -28.548 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -23.946 tors. eta vs tors. theta energy: -5.037 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: 1 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -206.763567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.763567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.763567 (E_RNA) where: Base-Base interactions energy: -71.370 where: short stacking energy: -58.185 Base-Backbone interact. energy: -1.141 local terms energy: -134.252376 where: bonds (distance) C4'-P energy: -46.757 bonds (distance) P-C4' energy: -43.255 flat angles C4'-P-C4' energy: -28.801 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: 4.748 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: 1, replica: 3 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -800.755463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.755463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.755463 (E_RNA) where: Base-Base interactions energy: -546.171 where: short stacking energy: -246.411 Base-Backbone interact. energy: 0.575 local terms energy: -255.159761 where: bonds (distance) C4'-P energy: -48.191 bonds (distance) P-C4' energy: -43.561 flat angles C4'-P-C4' energy: -52.761 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -75.112 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: 2, replica: 4 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -707.881568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.881568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.881568 (E_RNA) where: Base-Base interactions energy: -473.653 where: short stacking energy: -221.346 Base-Backbone interact. energy: 0.341 local terms energy: -234.569472 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -36.766 tors. eta vs tors. theta energy: -66.334 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: 9 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -713.701904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.701904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.701904 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -202.851 Base-Backbone interact. energy: 0.505 local terms energy: -222.899970 where: bonds (distance) C4'-P energy: -47.458 bonds (distance) P-C4' energy: -43.329 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -55.563 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: 4, replica: 6 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -664.570985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.570985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.570985 (E_RNA) where: Base-Base interactions energy: -457.377 where: short stacking energy: -192.569 Base-Backbone interact. energy: -0.052 local terms energy: -207.141562 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -46.931 flat angles C4'-P-C4' energy: -39.091 flat angles P-C4'-P energy: -31.895 tors. eta vs tors. theta energy: -53.663 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: 10 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -614.064084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.064084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.064084 (E_RNA) where: Base-Base interactions energy: -394.949 where: short stacking energy: -189.152 Base-Backbone interact. energy: -0.253 local terms energy: -218.862355 where: bonds (distance) C4'-P energy: -43.278 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -44.054 flat angles P-C4'-P energy: -37.536 tors. eta vs tors. theta energy: -52.377 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: 6, replica: 2 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -566.780885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.780885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.780885 (E_RNA) where: Base-Base interactions energy: -380.131 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.643 local terms energy: -186.006955 where: bonds (distance) C4'-P energy: -28.190 bonds (distance) P-C4' energy: -44.868 flat angles C4'-P-C4' energy: -43.526 flat angles P-C4'-P energy: -28.190 tors. eta vs tors. theta energy: -41.233 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: 8 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -530.402961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.402961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.402961 (E_RNA) where: Base-Base interactions energy: -356.186 where: short stacking energy: -155.008 Base-Backbone interact. energy: -0.672 local terms energy: -173.545003 where: bonds (distance) C4'-P energy: -31.701 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -39.947 flat angles P-C4'-P energy: -35.418 tors. eta vs tors. theta energy: -28.384 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: 7 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -431.235731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.235731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.235731 (E_RNA) where: Base-Base interactions energy: -270.356 where: short stacking energy: -123.572 Base-Backbone interact. energy: 2.492 local terms energy: -163.371574 where: bonds (distance) C4'-P energy: -39.145 bonds (distance) P-C4' energy: -38.953 flat angles C4'-P-C4' energy: -40.127 flat angles P-C4'-P energy: -23.988 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: 9, replica: 5 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -270.963678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.963678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.963678 (E_RNA) where: Base-Base interactions energy: -127.526 where: short stacking energy: -77.158 Base-Backbone interact. energy: -0.654 local terms energy: -142.783579 where: bonds (distance) C4'-P energy: -35.234 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -39.743 flat angles P-C4'-P energy: -18.182 tors. eta vs tors. theta energy: -6.141 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: 83 Temperature: 1.350000 Total energy: -235.337334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.337334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.337334 (E_RNA) where: Base-Base interactions energy: -105.023 where: short stacking energy: -46.521 Base-Backbone interact. energy: -0.409 local terms energy: -129.905639 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -44.423 flat angles C4'-P-C4' energy: -36.003 flat angles P-C4'-P energy: -14.621 tors. eta vs tors. theta energy: 4.335 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: 3 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -768.587296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.587296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.587296 (E_RNA) where: Base-Base interactions energy: -531.108 where: short stacking energy: -236.463 Base-Backbone interact. energy: -0.162 local terms energy: -237.316933 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -43.796 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -69.782 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: 2, replica: 4 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -723.326460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.326460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.326460 (E_RNA) where: Base-Base interactions energy: -484.669 where: short stacking energy: -221.791 Base-Backbone interact. energy: -0.752 local terms energy: -237.906015 where: bonds (distance) C4'-P energy: -46.263 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -52.666 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -61.164 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: 3, replica: 9 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -703.335023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.335023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.335023 (E_RNA) where: Base-Base interactions energy: -489.861 where: short stacking energy: -193.555 Base-Backbone interact. energy: -2.632 local terms energy: -210.841229 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -32.811 tors. eta vs tors. theta energy: -48.187 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: 4, replica: 6 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -647.013285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.013285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.013285 (E_RNA) where: Base-Base interactions energy: -435.772 where: short stacking energy: -190.236 Base-Backbone interact. energy: -0.116 local terms energy: -211.125076 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -31.344 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -29.020 tors. eta vs tors. theta energy: -57.611 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: 5, replica: 10 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -627.613446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.613446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.613446 (E_RNA) where: Base-Base interactions energy: -427.217 where: short stacking energy: -187.479 Base-Backbone interact. energy: -1.638 local terms energy: -198.758268 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -33.061 flat angles C4'-P-C4' energy: -40.055 flat angles P-C4'-P energy: -28.223 tors. eta vs tors. theta energy: -58.870 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: 6, replica: 2 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -574.293284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.293284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.293284 (E_RNA) where: Base-Base interactions energy: -373.732 where: short stacking energy: -160.435 Base-Backbone interact. energy: 0.248 local terms energy: -200.809166 where: bonds (distance) C4'-P energy: -37.661 bonds (distance) P-C4' energy: -44.297 flat angles C4'-P-C4' energy: -46.570 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -41.797 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: 7, replica: 8 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -540.357809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.357809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.357809 (E_RNA) where: Base-Base interactions energy: -363.316 where: short stacking energy: -154.551 Base-Backbone interact. energy: 1.361 local terms energy: -178.401890 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -43.326 flat angles C4'-P-C4' energy: -42.043 flat angles P-C4'-P energy: -15.260 tors. eta vs tors. theta energy: -38.815 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: 8, replica: 7 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -406.962665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.962665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.962665 (E_RNA) where: Base-Base interactions energy: -228.576 where: short stacking energy: -115.532 Base-Backbone interact. energy: -0.767 local terms energy: -177.620029 where: bonds (distance) C4'-P energy: -40.902 bonds (distance) P-C4' energy: -50.180 flat angles C4'-P-C4' energy: -36.723 flat angles P-C4'-P energy: -28.402 tors. eta vs tors. theta energy: -21.414 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: 9, replica: 5 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -268.919999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.919999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.919999 (E_RNA) where: Base-Base interactions energy: -138.611 where: short stacking energy: -78.241 Base-Backbone interact. energy: 2.189 local terms energy: -132.498593 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -33.063 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -0.934 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: 10, replica: 1 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -213.681646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.681646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.681646 (E_RNA) where: Base-Base interactions energy: -88.574 where: short stacking energy: -72.550 Base-Backbone interact. energy: -0.620 local terms energy: -124.487197 where: bonds (distance) C4'-P energy: -29.300 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -26.739 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -6.386 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: 1, replica: 3 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -769.848368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.848368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.848368 (E_RNA) where: Base-Base interactions energy: -509.679 where: short stacking energy: -227.045 Base-Backbone interact. energy: -0.960 local terms energy: -259.209246 where: bonds (distance) C4'-P energy: -52.061 bonds (distance) P-C4' energy: -44.926 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -37.369 tors. eta vs tors. theta energy: -73.550 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: 2, replica: 4 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -716.343014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.343014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.343014 (E_RNA) where: Base-Base interactions energy: -477.638 where: short stacking energy: -215.313 Base-Backbone interact. energy: -0.334 local terms energy: -238.370951 where: bonds (distance) C4'-P energy: -48.605 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -50.457 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -62.394 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: 3, replica: 9 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -696.776491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.776491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.776491 (E_RNA) where: Base-Base interactions energy: -482.761 where: short stacking energy: -186.516 Base-Backbone interact. energy: -1.594 local terms energy: -212.421498 where: bonds (distance) C4'-P energy: -38.106 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -48.030 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -54.790 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: 85 Temperature: 1.050000 Total energy: -654.512139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.512139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.512139 (E_RNA) where: Base-Base interactions energy: -442.326 where: short stacking energy: -187.514 Base-Backbone interact. energy: -0.399 local terms energy: -211.786987 where: bonds (distance) C4'-P energy: -37.307 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -39.717 flat angles P-C4'-P energy: -32.887 tors. eta vs tors. theta energy: -56.458 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: 85 Temperature: 1.100000 Total energy: -628.981272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.981272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.981272 (E_RNA) where: Base-Base interactions energy: -423.584 where: short stacking energy: -180.212 Base-Backbone interact. energy: -1.585 local terms energy: -203.812088 where: bonds (distance) C4'-P energy: -43.404 bonds (distance) P-C4' energy: -36.200 flat angles C4'-P-C4' energy: -44.263 flat angles P-C4'-P energy: -25.902 tors. eta vs tors. theta energy: -54.042 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: 6, replica: 8 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -540.045348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.045348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.045348 (E_RNA) where: Base-Base interactions energy: -355.735 where: short stacking energy: -150.445 Base-Backbone interact. energy: -1.965 local terms energy: -182.345335 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -33.379 flat angles C4'-P-C4' energy: -44.261 flat angles P-C4'-P energy: -23.124 tors. eta vs tors. theta energy: -36.757 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: 7, replica: 2 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -597.153884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.153884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.153884 (E_RNA) where: Base-Base interactions energy: -400.377 where: short stacking energy: -181.988 Base-Backbone interact. energy: -0.717 local terms energy: -196.060664 where: bonds (distance) C4'-P energy: -46.145 bonds (distance) P-C4' energy: -44.723 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -19.655 tors. eta vs tors. theta energy: -47.914 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: 8, replica: 7 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -450.144972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.144972 (E_RNA) where: Base-Base interactions energy: -279.649 where: short stacking energy: -131.150 Base-Backbone interact. energy: -0.734 local terms energy: -169.761919 where: bonds (distance) C4'-P energy: -46.666 bonds (distance) P-C4' energy: -35.837 flat angles C4'-P-C4' energy: -36.736 flat angles P-C4'-P energy: -24.348 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: 9, replica: 5 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -311.303939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.303939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.303939 (E_RNA) where: Base-Base interactions energy: -161.436 where: short stacking energy: -96.590 Base-Backbone interact. energy: 1.831 local terms energy: -151.699635 where: bonds (distance) C4'-P energy: -39.391 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -32.667 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -17.276 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: 10, replica: 1 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -193.317688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.317688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.317688 (E_RNA) where: Base-Base interactions energy: -61.698 where: short stacking energy: -49.407 Base-Backbone interact. energy: -1.330 local terms energy: -130.290008 where: bonds (distance) C4'-P energy: -34.874 bonds (distance) P-C4' energy: -47.973 flat angles C4'-P-C4' energy: -37.623 flat angles P-C4'-P energy: -7.422 tors. eta vs tors. theta energy: -2.398 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: 3 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -783.916096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.916096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.916096 (E_RNA) where: Base-Base interactions energy: -529.689 where: short stacking energy: -235.890 Base-Backbone interact. energy: -1.755 local terms energy: -252.472306 where: bonds (distance) C4'-P energy: -48.166 bonds (distance) P-C4' energy: -46.420 flat angles C4'-P-C4' energy: -51.961 flat angles P-C4'-P energy: -32.713 tors. eta vs tors. theta energy: -73.212 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: 86 Temperature: 0.950000 Total energy: -706.222461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.222461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.222461 (E_RNA) where: Base-Base interactions energy: -472.974 where: short stacking energy: -217.646 Base-Backbone interact. energy: 0.268 local terms energy: -233.516801 where: bonds (distance) C4'-P energy: -46.554 bonds (distance) P-C4' energy: -44.520 flat angles C4'-P-C4' energy: -40.520 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -66.404 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: 9 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -705.762080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.762080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.762080 (E_RNA) where: Base-Base interactions energy: -483.211 where: short stacking energy: -200.505 Base-Backbone interact. energy: 0.266 local terms energy: -222.816916 where: bonds (distance) C4'-P energy: -41.786 bonds (distance) P-C4' energy: -47.821 flat angles C4'-P-C4' energy: -50.124 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -50.783 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: 4, replica: 6 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -630.138744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.138744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.138744 (E_RNA) where: Base-Base interactions energy: -416.368 where: short stacking energy: -178.895 Base-Backbone interact. energy: -1.641 local terms energy: -212.129887 where: bonds (distance) C4'-P energy: -50.517 bonds (distance) P-C4' energy: -37.919 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -35.257 tors. eta vs tors. theta energy: -48.061 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: 8 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -552.212216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.212216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.212216 (E_RNA) where: Base-Base interactions energy: -355.768 where: short stacking energy: -153.397 Base-Backbone interact. energy: -0.114 local terms energy: -196.330384 where: bonds (distance) C4'-P energy: -25.958 bonds (distance) P-C4' energy: -46.965 flat angles C4'-P-C4' energy: -44.999 flat angles P-C4'-P energy: -33.264 tors. eta vs tors. theta energy: -45.144 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: 6, replica: 10 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -567.811097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.811097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.811097 (E_RNA) where: Base-Base interactions energy: -362.743 where: short stacking energy: -157.131 Base-Backbone interact. energy: -0.078 local terms energy: -204.989507 where: bonds (distance) C4'-P energy: -36.581 bonds (distance) P-C4' energy: -48.405 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -25.945 tors. eta vs tors. theta energy: -48.878 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: 7, replica: 2 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -578.364207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.364207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.364207 (E_RNA) where: Base-Base interactions energy: -370.796 where: short stacking energy: -173.836 Base-Backbone interact. energy: -0.945 local terms energy: -206.623610 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -48.034 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -51.828 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: 8, replica: 7 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -396.363859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.363859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.363859 (E_RNA) where: Base-Base interactions energy: -224.639 where: short stacking energy: -107.934 Base-Backbone interact. energy: 1.744 local terms energy: -173.469082 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -43.141 flat angles C4'-P-C4' energy: -45.480 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: -16.977 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: 9, replica: 5 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -305.218521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.218521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.218521 (E_RNA) where: Base-Base interactions energy: -153.230 where: short stacking energy: -90.777 Base-Backbone interact. energy: -0.937 local terms energy: -151.051333 where: bonds (distance) C4'-P energy: -36.333 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -34.191 flat angles P-C4'-P energy: -8.483 tors. eta vs tors. theta energy: -23.018 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: 10, replica: 1 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -216.133447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.133447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.133447 (E_RNA) where: Base-Base interactions energy: -76.760 where: short stacking energy: -51.356 Base-Backbone interact. energy: -0.681 local terms energy: -138.692689 where: bonds (distance) C4'-P energy: -43.224 bonds (distance) P-C4' energy: -46.798 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -21.807 tors. eta vs tors. theta energy: 8.740 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: 1, replica: 3 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -785.613754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.613754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.613754 (E_RNA) where: Base-Base interactions energy: -537.770 where: short stacking energy: -229.485 Base-Backbone interact. energy: -0.971 local terms energy: -246.873303 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -49.943 flat angles C4'-P-C4' energy: -47.644 flat angles P-C4'-P energy: -37.756 tors. eta vs tors. theta energy: -68.795 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: 9 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -729.482481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.482481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.482481 (E_RNA) where: Base-Base interactions energy: -499.793 where: short stacking energy: -208.117 Base-Backbone interact. energy: -2.210 local terms energy: -227.480473 where: bonds (distance) C4'-P energy: -43.269 bonds (distance) P-C4' energy: -44.299 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -33.944 tors. eta vs tors. theta energy: -57.277 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: 4 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -685.146338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.146338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.146338 (E_RNA) where: Base-Base interactions energy: -457.661 where: short stacking energy: -206.551 Base-Backbone interact. energy: 4.514 local terms energy: -231.999142 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -47.155 flat angles C4'-P-C4' energy: -50.058 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -57.261 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: 4, replica: 6 ===================================== Write number: 87 Temperature: 1.050000 Total energy: -611.151643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.151643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.151643 (E_RNA) where: Base-Base interactions energy: -408.254 where: short stacking energy: -168.891 Base-Backbone interact. energy: -1.439 local terms energy: -201.457944 where: bonds (distance) C4'-P energy: -44.741 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -48.379 flat angles P-C4'-P energy: -28.069 tors. eta vs tors. theta energy: -45.660 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: 8 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -568.980230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.980230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.980230 (E_RNA) where: Base-Base interactions energy: -375.403 where: short stacking energy: -168.110 Base-Backbone interact. energy: -0.487 local terms energy: -193.090116 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -28.788 tors. eta vs tors. theta energy: -32.564 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: 10 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -583.005630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.005630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.005630 (E_RNA) where: Base-Base interactions energy: -385.492 where: short stacking energy: -183.950 Base-Backbone interact. energy: -0.342 local terms energy: -197.171555 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -42.548 flat angles C4'-P-C4' energy: -40.246 flat angles P-C4'-P energy: -27.982 tors. eta vs tors. theta energy: -48.934 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: 2 ===================================== Write number: 87 Temperature: 1.200000 Total energy: -546.010664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.010664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.010664 (E_RNA) where: Base-Base interactions energy: -354.165 where: short stacking energy: -156.517 Base-Backbone interact. energy: 0.352 local terms energy: -192.197289 where: bonds (distance) C4'-P energy: -41.155 bonds (distance) P-C4' energy: -49.175 flat angles C4'-P-C4' energy: -42.367 flat angles P-C4'-P energy: -20.319 tors. eta vs tors. theta energy: -39.180 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: 7 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -408.327676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.327676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.327676 (E_RNA) where: Base-Base interactions energy: -248.142 where: short stacking energy: -118.369 Base-Backbone interact. energy: -0.519 local terms energy: -159.666943 where: bonds (distance) C4'-P energy: -32.862 bonds (distance) P-C4' energy: -38.805 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -25.144 tors. eta vs tors. theta energy: -25.953 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: 5 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -300.098436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.098436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.098436 (E_RNA) where: Base-Base interactions energy: -165.784 where: short stacking energy: -94.228 Base-Backbone interact. energy: -0.836 local terms energy: -133.479030 where: bonds (distance) C4'-P energy: -31.828 bonds (distance) P-C4' energy: -40.819 flat angles C4'-P-C4' energy: -37.832 flat angles P-C4'-P energy: -11.827 tors. eta vs tors. theta energy: -11.173 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: 1 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -210.220900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.220900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.220900 (E_RNA) where: Base-Base interactions energy: -70.047 where: short stacking energy: -68.583 Base-Backbone interact. energy: 0.082 local terms energy: -140.255634 where: bonds (distance) C4'-P energy: -24.141 bonds (distance) P-C4' energy: -49.183 flat angles C4'-P-C4' energy: -35.907 flat angles P-C4'-P energy: -26.561 tors. eta vs tors. theta energy: -4.464 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: 1, replica: 3 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -772.447073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.447073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.447073 (E_RNA) where: Base-Base interactions energy: -521.282 where: short stacking energy: -233.168 Base-Backbone interact. energy: -0.733 local terms energy: -250.431836 where: bonds (distance) C4'-P energy: -44.839 bonds (distance) P-C4' energy: -47.811 flat angles C4'-P-C4' energy: -56.573 flat angles P-C4'-P energy: -32.472 tors. eta vs tors. theta energy: -68.737 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: 2, replica: 9 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -720.236697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.236697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.236697 (E_RNA) where: Base-Base interactions energy: -493.489 where: short stacking energy: -207.732 Base-Backbone interact. energy: -0.440 local terms energy: -226.308487 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -51.783 flat angles P-C4'-P energy: -33.899 tors. eta vs tors. theta energy: -52.829 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: 3, replica: 4 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -702.631317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.631317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.631317 (E_RNA) where: Base-Base interactions energy: -466.128 where: short stacking energy: -209.095 Base-Backbone interact. energy: -0.735 local terms energy: -235.768437 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -60.738 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: 6 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -613.380925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.380925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.380925 (E_RNA) where: Base-Base interactions energy: -399.448 where: short stacking energy: -190.575 Base-Backbone interact. energy: -0.162 local terms energy: -213.770727 where: bonds (distance) C4'-P energy: -41.941 bonds (distance) P-C4' energy: -37.733 flat angles C4'-P-C4' energy: -49.725 flat angles P-C4'-P energy: -35.815 tors. eta vs tors. theta energy: -48.556 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: 5, replica: 10 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -627.296792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.296792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.296792 (E_RNA) where: Base-Base interactions energy: -407.035 where: short stacking energy: -189.982 Base-Backbone interact. energy: 1.253 local terms energy: -221.514421 where: bonds (distance) C4'-P energy: -32.263 bonds (distance) P-C4' energy: -52.657 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -36.168 tors. eta vs tors. theta energy: -54.652 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: 8 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -556.142010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.142010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.142010 (E_RNA) where: Base-Base interactions energy: -371.304 where: short stacking energy: -173.769 Base-Backbone interact. energy: -1.125 local terms energy: -183.713050 where: bonds (distance) C4'-P energy: -33.299 bonds (distance) P-C4' energy: -32.656 flat angles C4'-P-C4' energy: -47.154 flat angles P-C4'-P energy: -30.428 tors. eta vs tors. theta energy: -40.176 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: 7, replica: 2 ===================================== Write number: 88 Temperature: 1.200000 Total energy: -554.989271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.989271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.989271 (E_RNA) where: Base-Base interactions energy: -364.539 where: short stacking energy: -170.681 Base-Backbone interact. energy: -1.323 local terms energy: -189.127418 where: bonds (distance) C4'-P energy: -27.621 bonds (distance) P-C4' energy: -33.527 flat angles C4'-P-C4' energy: -44.340 flat angles P-C4'-P energy: -39.304 tors. eta vs tors. theta energy: -44.334 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: 8, replica: 7 ===================================== Write number: 88 Temperature: 1.250000 Total energy: -392.774787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.774787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.774787 (E_RNA) where: Base-Base interactions energy: -231.105 where: short stacking energy: -128.848 Base-Backbone interact. energy: -0.308 local terms energy: -161.361999 where: bonds (distance) C4'-P energy: -37.485 bonds (distance) P-C4' energy: -32.713 flat angles C4'-P-C4' energy: -44.988 flat angles P-C4'-P energy: -25.884 tors. eta vs tors. theta energy: -20.292 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: 9, replica: 5 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -290.056326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.056326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.056326 (E_RNA) where: Base-Base interactions energy: -154.659 where: short stacking energy: -89.470 Base-Backbone interact. energy: -0.696 local terms energy: -134.701405 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -40.863 flat angles C4'-P-C4' energy: -23.374 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: 0.340 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: 10, replica: 1 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -193.375502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.375502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.375502 (E_RNA) where: Base-Base interactions energy: -58.694 where: short stacking energy: -43.639 Base-Backbone interact. energy: -0.179 local terms energy: -134.502742 where: bonds (distance) C4'-P energy: -31.117 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -32.168 flat angles P-C4'-P energy: -29.897 tors. eta vs tors. theta energy: 8.229 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: 1, replica: 3 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -785.637830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.637830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.637830 (E_RNA) where: Base-Base interactions energy: -544.678 where: short stacking energy: -232.728 Base-Backbone interact. energy: 0.527 local terms energy: -241.487240 where: bonds (distance) C4'-P energy: -46.245 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -46.705 flat angles P-C4'-P energy: -35.641 tors. eta vs tors. theta energy: -70.568 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: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -726.716215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.716215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.716215 (E_RNA) where: Base-Base interactions energy: -499.818 where: short stacking energy: -214.667 Base-Backbone interact. energy: 1.877 local terms energy: -228.774708 where: bonds (distance) C4'-P energy: -41.116 bonds (distance) P-C4' energy: -44.039 flat angles C4'-P-C4' energy: -45.443 flat angles P-C4'-P energy: -35.108 tors. eta vs tors. theta energy: -63.068 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: 3, replica: 4 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -678.840507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.840507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.840507 (E_RNA) where: Base-Base interactions energy: -460.472 where: short stacking energy: -210.134 Base-Backbone interact. energy: -1.004 local terms energy: -217.364922 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -30.757 tors. eta vs tors. theta energy: -58.219 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: 4, replica: 6 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -624.272902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.272902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.272902 (E_RNA) where: Base-Base interactions energy: -419.358 where: short stacking energy: -176.279 Base-Backbone interact. energy: 0.129 local terms energy: -205.043343 where: bonds (distance) C4'-P energy: -42.719 bonds (distance) P-C4' energy: -40.568 flat angles C4'-P-C4' energy: -48.597 flat angles P-C4'-P energy: -21.851 tors. eta vs tors. theta energy: -51.308 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: 5, replica: 10 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -576.524032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.524032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.524032 (E_RNA) where: Base-Base interactions energy: -372.839 where: short stacking energy: -169.817 Base-Backbone interact. energy: 1.865 local terms energy: -205.550215 where: bonds (distance) C4'-P energy: -50.840 bonds (distance) P-C4' energy: -43.970 flat angles C4'-P-C4' energy: -36.149 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -43.245 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: 6, replica: 8 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -546.073710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.073710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.073710 (E_RNA) where: Base-Base interactions energy: -358.721 where: short stacking energy: -168.367 Base-Backbone interact. energy: 2.625 local terms energy: -189.977531 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -37.483 flat angles C4'-P-C4' energy: -37.221 flat angles P-C4'-P energy: -30.918 tors. eta vs tors. theta energy: -45.720 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: 2 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -563.221873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.221873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.221873 (E_RNA) where: Base-Base interactions energy: -373.231 where: short stacking energy: -159.727 Base-Backbone interact. energy: -0.055 local terms energy: -189.935483 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -34.477 flat angles C4'-P-C4' energy: -45.814 flat angles P-C4'-P energy: -26.039 tors. eta vs tors. theta energy: -46.764 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: 7 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -398.673759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.673759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.673759 (E_RNA) where: Base-Base interactions energy: -233.707 where: short stacking energy: -107.518 Base-Backbone interact. energy: -1.738 local terms energy: -163.228776 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -38.478 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -15.586 tors. eta vs tors. theta energy: -20.359 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: 9, replica: 5 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -295.981423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.981423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.981423 (E_RNA) where: Base-Base interactions energy: -148.869 where: short stacking energy: -99.315 Base-Backbone interact. energy: -0.343 local terms energy: -146.769299 where: bonds (distance) C4'-P energy: -36.997 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -33.420 flat angles P-C4'-P energy: -16.989 tors. eta vs tors. theta energy: -18.080 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: 1 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -196.254130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.254130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.254130 (E_RNA) where: Base-Base interactions energy: -66.941 where: short stacking energy: -51.255 Base-Backbone interact. energy: -1.229 local terms energy: -128.083437 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -37.082 flat angles C4'-P-C4' energy: -27.370 flat angles P-C4'-P energy: -26.537 tors. eta vs tors. theta energy: 3.487 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: 3 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -778.173538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.173538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.173538 (E_RNA) where: Base-Base interactions energy: -542.066 where: short stacking energy: -231.472 Base-Backbone interact. energy: -0.904 local terms energy: -235.203832 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -39.168 flat angles C4'-P-C4' energy: -54.971 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -62.153 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -732.532356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.532356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.532356 (E_RNA) where: Base-Base interactions energy: -504.909 where: short stacking energy: -214.083 Base-Backbone interact. energy: -1.141 local terms energy: -226.481942 where: bonds (distance) C4'-P energy: -41.220 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -58.579 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: 4 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -666.483281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.483281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.483281 (E_RNA) where: Base-Base interactions energy: -450.620 where: short stacking energy: -204.130 Base-Backbone interact. energy: -1.320 local terms energy: -214.543753 where: bonds (distance) C4'-P energy: -38.741 bonds (distance) P-C4' energy: -41.500 flat angles C4'-P-C4' energy: -49.639 flat angles P-C4'-P energy: -35.130 tors. eta vs tors. theta energy: -49.533 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: 4, replica: 6 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -639.756521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.756521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.756521 (E_RNA) where: Base-Base interactions energy: -416.775 where: short stacking energy: -199.009 Base-Backbone interact. energy: 0.240 local terms energy: -223.221919 where: bonds (distance) C4'-P energy: -36.392 bonds (distance) P-C4' energy: -47.712 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -56.431 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: 5, replica: 10 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -616.611032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.611032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.611032 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -182.030 Base-Backbone interact. energy: -1.923 local terms energy: -215.043447 where: bonds (distance) C4'-P energy: -44.574 bonds (distance) P-C4' energy: -40.034 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -31.380 tors. eta vs tors. theta energy: -50.165 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: 6, replica: 8 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -561.049374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.049374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.049374 (E_RNA) where: Base-Base interactions energy: -371.886 where: short stacking energy: -185.373 Base-Backbone interact. energy: 5.100 local terms energy: -194.263158 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -44.358 flat angles P-C4'-P energy: -18.707 tors. eta vs tors. theta energy: -47.161 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: 7, replica: 2 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -531.456504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.456504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.456504 (E_RNA) where: Base-Base interactions energy: -342.677 where: short stacking energy: -151.478 Base-Backbone interact. energy: -1.308 local terms energy: -187.471745 where: bonds (distance) C4'-P energy: -36.818 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -43.919 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: 7 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -417.897987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.897987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.897987 (E_RNA) where: Base-Base interactions energy: -240.964 where: short stacking energy: -120.132 Base-Backbone interact. energy: -0.068 local terms energy: -176.865653 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -39.356 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -33.748 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: 9, replica: 5 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -284.408590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.408590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.408590 (E_RNA) where: Base-Base interactions energy: -135.595 where: short stacking energy: -89.031 Base-Backbone interact. energy: -0.489 local terms energy: -148.324656 where: bonds (distance) C4'-P energy: -40.145 bonds (distance) P-C4' energy: -34.689 flat angles C4'-P-C4' energy: -41.998 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -2.179 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: 90 Temperature: 1.350000 Total energy: -195.497622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.497622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.497622 (E_RNA) where: Base-Base interactions energy: -59.833 where: short stacking energy: -49.803 Base-Backbone interact. energy: -2.271 local terms energy: -133.392682 where: bonds (distance) C4'-P energy: -35.807 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -20.775 tors. eta vs tors. theta energy: 3.786 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: 3 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -793.742105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.742105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.742105 (E_RNA) where: Base-Base interactions energy: -551.870 where: short stacking energy: -227.653 Base-Backbone interact. energy: -1.380 local terms energy: -240.491667 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -46.954 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -66.685 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -732.307218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.307218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.307218 (E_RNA) where: Base-Base interactions energy: -520.210 where: short stacking energy: -201.248 Base-Backbone interact. energy: -0.679 local terms energy: -211.417956 where: bonds (distance) C4'-P energy: -40.424 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -43.402 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -54.459 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: 4 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -658.111887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.111887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.111887 (E_RNA) where: Base-Base interactions energy: -453.018 where: short stacking energy: -209.160 Base-Backbone interact. energy: -0.375 local terms energy: -204.719415 where: bonds (distance) C4'-P energy: -47.378 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -30.192 flat angles P-C4'-P energy: -30.226 tors. eta vs tors. theta energy: -56.184 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: 10 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -645.263174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.263174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.263174 (E_RNA) where: Base-Base interactions energy: -431.341 where: short stacking energy: -196.372 Base-Backbone interact. energy: -0.917 local terms energy: -213.005926 where: bonds (distance) C4'-P energy: -42.408 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -52.369 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: 5, replica: 6 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -608.324074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.324074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.324074 (E_RNA) where: Base-Base interactions energy: -411.662 where: short stacking energy: -184.302 Base-Backbone interact. energy: -0.623 local terms energy: -196.038815 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -38.712 flat angles P-C4'-P energy: -28.539 tors. eta vs tors. theta energy: -51.191 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: 2 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -596.752257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.752257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.752257 (E_RNA) where: Base-Base interactions energy: -400.013 where: short stacking energy: -170.964 Base-Backbone interact. energy: -0.947 local terms energy: -195.792095 where: bonds (distance) C4'-P energy: -41.981 bonds (distance) P-C4' energy: -45.079 flat angles C4'-P-C4' energy: -38.884 flat angles P-C4'-P energy: -21.185 tors. eta vs tors. theta energy: -48.664 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: 7, replica: 8 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -532.644503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.644503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.644503 (E_RNA) where: Base-Base interactions energy: -338.595 where: short stacking energy: -150.413 Base-Backbone interact. energy: -0.119 local terms energy: -193.930234 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -46.924 flat angles C4'-P-C4' energy: -41.090 flat angles P-C4'-P energy: -32.298 tors. eta vs tors. theta energy: -35.435 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: 8, replica: 7 ===================================== Write number: 91 Temperature: 1.250000 Total energy: -393.320838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.320838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.320838 (E_RNA) where: Base-Base interactions energy: -230.813 where: short stacking energy: -104.606 Base-Backbone interact. energy: -1.853 local terms energy: -160.654789 where: bonds (distance) C4'-P energy: -37.310 bonds (distance) P-C4' energy: -39.783 flat angles C4'-P-C4' energy: -39.782 flat angles P-C4'-P energy: -25.806 tors. eta vs tors. theta energy: -17.973 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: 5 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -281.504830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.504830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.504830 (E_RNA) where: Base-Base interactions energy: -135.264 where: short stacking energy: -89.317 Base-Backbone interact. energy: 2.570 local terms energy: -148.811283 where: bonds (distance) C4'-P energy: -35.969 bonds (distance) P-C4' energy: -44.753 flat angles C4'-P-C4' energy: -36.090 flat angles P-C4'-P energy: -25.404 tors. eta vs tors. theta energy: -6.595 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: 1 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -215.407268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.407268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.407268 (E_RNA) where: Base-Base interactions energy: -70.624 where: short stacking energy: -63.338 Base-Backbone interact. energy: -1.207 local terms energy: -143.575851 where: bonds (distance) C4'-P energy: -47.523 bonds (distance) P-C4' energy: -40.742 flat angles C4'-P-C4' energy: -37.374 flat angles P-C4'-P energy: -21.952 tors. eta vs tors. theta energy: 4.016 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: 9 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -746.263723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.263723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.263723 (E_RNA) where: Base-Base interactions energy: -516.312 where: short stacking energy: -197.648 Base-Backbone interact. energy: -2.017 local terms energy: -227.934710 where: bonds (distance) C4'-P energy: -48.343 bonds (distance) P-C4' energy: -49.803 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -34.808 tors. eta vs tors. theta energy: -54.048 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: 3 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -768.230007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.230007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.230007 (E_RNA) where: Base-Base interactions energy: -534.863 where: short stacking energy: -224.308 Base-Backbone interact. energy: -0.687 local terms energy: -232.679912 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -36.577 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -30.312 tors. eta vs tors. theta energy: -71.749 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: 10 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -672.863003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.863003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.863003 (E_RNA) where: Base-Base interactions energy: -443.758 where: short stacking energy: -224.152 Base-Backbone interact. energy: -0.539 local terms energy: -228.565972 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -36.465 flat angles C4'-P-C4' energy: -51.320 flat angles P-C4'-P energy: -37.845 tors. eta vs tors. theta energy: -61.986 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: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -647.648352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.648352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.648352 (E_RNA) where: Base-Base interactions energy: -421.969 where: short stacking energy: -194.625 Base-Backbone interact. energy: 2.188 local terms energy: -227.866735 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -55.126 flat angles P-C4'-P energy: -30.285 tors. eta vs tors. theta energy: -52.243 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: 5, replica: 6 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -658.682931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.682931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.682931 (E_RNA) where: Base-Base interactions energy: -455.992 where: short stacking energy: -195.366 Base-Backbone interact. energy: -0.651 local terms energy: -202.040002 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -42.960 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -53.055 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: 6, replica: 2 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -589.339857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.339857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.339857 (E_RNA) where: Base-Base interactions energy: -391.374 where: short stacking energy: -180.422 Base-Backbone interact. energy: 0.722 local terms energy: -198.688317 where: bonds (distance) C4'-P energy: -34.923 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -47.002 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: 8 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -527.187855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.187855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.187855 (E_RNA) where: Base-Base interactions energy: -350.803 where: short stacking energy: -164.568 Base-Backbone interact. energy: -0.528 local terms energy: -175.856812 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -31.249 flat angles C4'-P-C4' energy: -31.289 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -49.883 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: 8, replica: 7 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -392.000885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.000885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.000885 (E_RNA) where: Base-Base interactions energy: -235.558 where: short stacking energy: -111.923 Base-Backbone interact. energy: 0.682 local terms energy: -157.125000 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -17.851 tors. eta vs tors. theta energy: -10.288 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: 5 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -286.684139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.684139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.684139 (E_RNA) where: Base-Base interactions energy: -135.172 where: short stacking energy: -86.355 Base-Backbone interact. energy: 0.954 local terms energy: -152.465835 where: bonds (distance) C4'-P energy: -42.321 bonds (distance) P-C4' energy: -33.389 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -28.661 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: 10, replica: 1 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -194.357055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.357055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.357055 (E_RNA) where: Base-Base interactions energy: -69.374 where: short stacking energy: -53.514 Base-Backbone interact. energy: -0.921 local terms energy: -124.061908 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -38.405 flat angles C4'-P-C4' energy: -36.276 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: 10.535 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: 1, replica: 9 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -742.922798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.922798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.922798 (E_RNA) where: Base-Base interactions energy: -500.181 where: short stacking energy: -205.306 Base-Backbone interact. energy: -1.682 local terms energy: -241.059857 where: bonds (distance) C4'-P energy: -42.539 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -52.487 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -61.222 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: 3 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -773.799098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.799098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.799098 (E_RNA) where: Base-Base interactions energy: -523.071 where: short stacking energy: -219.809 Base-Backbone interact. energy: -0.783 local terms energy: -249.945255 where: bonds (distance) C4'-P energy: -43.123 bonds (distance) P-C4' energy: -51.600 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -37.812 tors. eta vs tors. theta energy: -67.352 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: 10 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -674.009488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.009488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.009488 (E_RNA) where: Base-Base interactions energy: -437.127 where: short stacking energy: -213.299 Base-Backbone interact. energy: -1.775 local terms energy: -235.108051 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -51.511 flat angles P-C4'-P energy: -30.650 tors. eta vs tors. theta energy: -62.915 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -630.602380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.602380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.602380 (E_RNA) where: Base-Base interactions energy: -415.705 where: short stacking energy: -190.537 Base-Backbone interact. energy: 0.005 local terms energy: -214.901716 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -43.381 flat angles C4'-P-C4' energy: -53.475 flat angles P-C4'-P energy: -24.914 tors. eta vs tors. theta energy: -56.086 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: 93 Temperature: 1.100000 Total energy: -687.650759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.650759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.650759 (E_RNA) where: Base-Base interactions energy: -467.180 where: short stacking energy: -204.810 Base-Backbone interact. energy: -0.982 local terms energy: -219.487922 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -39.997 flat angles C4'-P-C4' energy: -49.840 flat angles P-C4'-P energy: -29.572 tors. eta vs tors. theta energy: -58.532 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: 2 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -546.550412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.550412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.550412 (E_RNA) where: Base-Base interactions energy: -365.399 where: short stacking energy: -164.026 Base-Backbone interact. energy: -0.371 local terms energy: -180.780545 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -39.068 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -17.463 tors. eta vs tors. theta energy: -44.536 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: 7, replica: 8 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -513.227808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.227808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.227808 (E_RNA) where: Base-Base interactions energy: -314.439 where: short stacking energy: -143.620 Base-Backbone interact. energy: -1.277 local terms energy: -197.511571 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -44.899 flat angles C4'-P-C4' energy: -47.760 flat angles P-C4'-P energy: -31.389 tors. eta vs tors. theta energy: -35.121 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: 8, replica: 7 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -437.341415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.341415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.341415 (E_RNA) where: Base-Base interactions energy: -259.908 where: short stacking energy: -117.069 Base-Backbone interact. energy: 0.010 local terms energy: -177.443089 where: bonds (distance) C4'-P energy: -47.834 bonds (distance) P-C4' energy: -45.471 flat angles C4'-P-C4' energy: -38.434 flat angles P-C4'-P energy: -23.056 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: 9, replica: 5 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -263.251567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.251567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.251567 (E_RNA) where: Base-Base interactions energy: -122.771 where: short stacking energy: -76.487 Base-Backbone interact. energy: -0.353 local terms energy: -140.126902 where: bonds (distance) C4'-P energy: -41.832 bonds (distance) P-C4' energy: -37.950 flat angles C4'-P-C4' energy: -44.851 flat angles P-C4'-P energy: -20.341 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: 10, replica: 1 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -207.145137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.145137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.145137 (E_RNA) where: Base-Base interactions energy: -74.869 where: short stacking energy: -60.599 Base-Backbone interact. energy: 0.220 local terms energy: -132.495794 where: bonds (distance) C4'-P energy: -41.056 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -37.505 flat angles P-C4'-P energy: -17.006 tors. eta vs tors. theta energy: 7.603 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: 3 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -787.527197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.527197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.527197 (E_RNA) where: Base-Base interactions energy: -544.476 where: short stacking energy: -228.741 Base-Backbone interact. energy: -1.036 local terms energy: -242.014836 where: bonds (distance) C4'-P energy: -50.472 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -45.155 flat angles P-C4'-P energy: -36.428 tors. eta vs tors. theta energy: -70.273 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: 9 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -720.336188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.336188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.336188 (E_RNA) where: Base-Base interactions energy: -504.334 where: short stacking energy: -196.942 Base-Backbone interact. energy: -1.473 local terms energy: -214.529285 where: bonds (distance) C4'-P energy: -48.059 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -51.191 flat angles P-C4'-P energy: -17.855 tors. eta vs tors. theta energy: -55.368 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: 3, replica: 10 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -667.571050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.571050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.571050 (E_RNA) where: Base-Base interactions energy: -450.121 where: short stacking energy: -186.432 Base-Backbone interact. energy: -0.295 local terms energy: -217.155036 where: bonds (distance) C4'-P energy: -46.945 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -46.710 flat angles P-C4'-P energy: -23.801 tors. eta vs tors. theta energy: -59.590 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: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -616.355005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.355005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.355005 (E_RNA) where: Base-Base interactions energy: -392.184 where: short stacking energy: -175.125 Base-Backbone interact. energy: -1.299 local terms energy: -222.872390 where: bonds (distance) C4'-P energy: -47.124 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -32.807 tors. eta vs tors. theta energy: -52.381 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: 5, replica: 6 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -655.693302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.693302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.693302 (E_RNA) where: Base-Base interactions energy: -444.433 where: short stacking energy: -184.758 Base-Backbone interact. energy: -1.191 local terms energy: -210.069255 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -45.277 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -35.286 tors. eta vs tors. theta energy: -48.992 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: 6, replica: 2 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -545.571743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.571743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.571743 (E_RNA) where: Base-Base interactions energy: -360.719 where: short stacking energy: -182.713 Base-Backbone interact. energy: -0.677 local terms energy: -184.175822 where: bonds (distance) C4'-P energy: -33.960 bonds (distance) P-C4' energy: -37.327 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -18.921 tors. eta vs tors. theta energy: -48.499 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: 8 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -498.110637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.110637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.110637 (E_RNA) where: Base-Base interactions energy: -317.992 where: short stacking energy: -138.961 Base-Backbone interact. energy: -1.032 local terms energy: -179.085907 where: bonds (distance) C4'-P energy: -35.519 bonds (distance) P-C4' energy: -44.157 flat angles C4'-P-C4' energy: -47.507 flat angles P-C4'-P energy: -20.482 tors. eta vs tors. theta energy: -31.421 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: 7 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -417.511589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.511589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.511589 (E_RNA) where: Base-Base interactions energy: -267.789 where: short stacking energy: -108.696 Base-Backbone interact. energy: -2.126 local terms energy: -147.595954 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -31.864 flat angles C4'-P-C4' energy: -47.965 flat angles P-C4'-P energy: -8.649 tors. eta vs tors. theta energy: -20.462 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: 9, replica: 5 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -277.471111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.471111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.471111 (E_RNA) where: Base-Base interactions energy: -139.192 where: short stacking energy: -88.171 Base-Backbone interact. energy: -0.774 local terms energy: -137.505236 where: bonds (distance) C4'-P energy: -32.223 bonds (distance) P-C4' energy: -44.437 flat angles C4'-P-C4' energy: -28.807 flat angles P-C4'-P energy: -19.958 tors. eta vs tors. theta energy: -12.080 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: 1 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -205.080743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.080743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.080743 (E_RNA) where: Base-Base interactions energy: -69.609 where: short stacking energy: -69.609 Base-Backbone interact. energy: 2.178 local terms energy: -137.649883 where: bonds (distance) C4'-P energy: -41.787 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -27.377 flat angles P-C4'-P energy: -19.511 tors. eta vs tors. theta energy: -6.437 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: 1, replica: 3 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -776.030071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.030071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.030071 (E_RNA) where: Base-Base interactions energy: -536.279 where: short stacking energy: -222.790 Base-Backbone interact. energy: -0.609 local terms energy: -239.141311 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -45.950 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -66.789 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: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -707.620676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.620676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.620676 (E_RNA) where: Base-Base interactions energy: -484.880 where: short stacking energy: -187.583 Base-Backbone interact. energy: -0.918 local terms energy: -221.822920 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -51.731 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: 3, replica: 10 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -677.192132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.192132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.192132 (E_RNA) where: Base-Base interactions energy: -444.912 where: short stacking energy: -212.748 Base-Backbone interact. energy: -1.317 local terms energy: -230.962855 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -46.247 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -65.572 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: 4, replica: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -636.443548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.443548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.443548 (E_RNA) where: Base-Base interactions energy: -413.664 where: short stacking energy: -185.098 Base-Backbone interact. energy: -0.321 local terms energy: -222.459245 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -51.389 flat angles C4'-P-C4' energy: -46.193 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -53.835 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: 95 Temperature: 1.100000 Total energy: -608.029431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.029431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.029431 (E_RNA) where: Base-Base interactions energy: -414.678 where: short stacking energy: -178.063 Base-Backbone interact. energy: -0.881 local terms energy: -192.470198 where: bonds (distance) C4'-P energy: -38.914 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -43.921 flat angles P-C4'-P energy: -27.151 tors. eta vs tors. theta energy: -43.445 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: 6, replica: 8 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -520.696232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.696232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.696232 (E_RNA) where: Base-Base interactions energy: -350.106 where: short stacking energy: -159.853 Base-Backbone interact. energy: -1.482 local terms energy: -169.107808 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -34.398 flat angles P-C4'-P energy: -22.056 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: 7, replica: 2 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -530.289363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.289363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.289363 (E_RNA) where: Base-Base interactions energy: -365.118 where: short stacking energy: -164.778 Base-Backbone interact. energy: 1.172 local terms energy: -166.343431 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -31.611 flat angles C4'-P-C4' energy: -35.937 flat angles P-C4'-P energy: -23.266 tors. eta vs tors. theta energy: -38.522 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: 8, replica: 7 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -413.550032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.550032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.550032 (E_RNA) where: Base-Base interactions energy: -255.387 where: short stacking energy: -115.496 Base-Backbone interact. energy: -2.747 local terms energy: -155.415853 where: bonds (distance) C4'-P energy: -32.379 bonds (distance) P-C4' energy: -49.728 flat angles C4'-P-C4' energy: -35.985 flat angles P-C4'-P energy: -22.168 tors. eta vs tors. theta energy: -15.155 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: 9, replica: 5 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -266.515776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.515776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.515776 (E_RNA) where: Base-Base interactions energy: -119.699 where: short stacking energy: -64.071 Base-Backbone interact. energy: -0.708 local terms energy: -146.109591 where: bonds (distance) C4'-P energy: -39.281 bonds (distance) P-C4' energy: -36.146 flat angles C4'-P-C4' energy: -46.809 flat angles P-C4'-P energy: -18.581 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: 10, replica: 1 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -184.165695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.165695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.165695 (E_RNA) where: Base-Base interactions energy: -73.689 where: short stacking energy: -46.896 Base-Backbone interact. energy: -0.664 local terms energy: -109.812572 where: bonds (distance) C4'-P energy: -32.914 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -27.414 flat angles P-C4'-P energy: -19.287 tors. eta vs tors. theta energy: 10.414 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: 1, replica: 3 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -778.569191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.569191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.569191 (E_RNA) where: Base-Base interactions energy: -534.580 where: short stacking energy: -221.500 Base-Backbone interact. energy: -1.791 local terms energy: -242.198195 where: bonds (distance) C4'-P energy: -51.350 bonds (distance) P-C4' energy: -42.734 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -32.948 tors. eta vs tors. theta energy: -68.840 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: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -716.205882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.205882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.205882 (E_RNA) where: Base-Base interactions energy: -496.706 where: short stacking energy: -207.611 Base-Backbone interact. energy: 0.238 local terms energy: -219.737344 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -42.744 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -27.455 tors. eta vs tors. theta energy: -57.348 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: 3, replica: 10 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -668.080928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.080928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.080928 (E_RNA) where: Base-Base interactions energy: -440.106 where: short stacking energy: -219.155 Base-Backbone interact. energy: -0.016 local terms energy: -227.958729 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -48.898 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -65.436 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: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -638.646424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.646424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.646424 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -179.553 Base-Backbone interact. energy: -2.427 local terms energy: -206.824777 where: bonds (distance) C4'-P energy: -36.040 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -43.690 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -50.039 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: 5, replica: 6 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -599.498871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.498871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.498871 (E_RNA) where: Base-Base interactions energy: -404.549 where: short stacking energy: -187.560 Base-Backbone interact. energy: 1.257 local terms energy: -196.207008 where: bonds (distance) C4'-P energy: -32.308 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -46.183 flat angles P-C4'-P energy: -35.220 tors. eta vs tors. theta energy: -44.813 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: 6, replica: 8 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -507.803954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.803954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.803954 (E_RNA) where: Base-Base interactions energy: -315.593 where: short stacking energy: -147.330 Base-Backbone interact. energy: 1.108 local terms energy: -193.319304 where: bonds (distance) C4'-P energy: -48.369 bonds (distance) P-C4' energy: -41.681 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -28.830 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: 7, replica: 2 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -568.539804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.539804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.539804 (E_RNA) where: Base-Base interactions energy: -374.514 where: short stacking energy: -174.661 Base-Backbone interact. energy: 0.889 local terms energy: -194.914206 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -38.240 flat angles C4'-P-C4' energy: -41.008 flat angles P-C4'-P energy: -26.574 tors. eta vs tors. theta energy: -53.136 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: 7 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -380.888315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.888315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.888315 (E_RNA) where: Base-Base interactions energy: -228.890 where: short stacking energy: -108.303 Base-Backbone interact. energy: 2.138 local terms energy: -154.136380 where: bonds (distance) C4'-P energy: -45.562 bonds (distance) P-C4' energy: -37.983 flat angles C4'-P-C4' energy: -29.404 flat angles P-C4'-P energy: -27.070 tors. eta vs tors. theta energy: -14.117 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: 9, replica: 5 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -265.679525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.679525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.679525 (E_RNA) where: Base-Base interactions energy: -135.563 where: short stacking energy: -88.339 Base-Backbone interact. energy: 1.281 local terms energy: -131.396808 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -33.884 flat angles C4'-P-C4' energy: -30.645 flat angles P-C4'-P energy: -16.769 tors. eta vs tors. theta energy: -10.357 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: 10, replica: 1 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -215.647991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.647991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.647991 (E_RNA) where: Base-Base interactions energy: -91.734 where: short stacking energy: -63.672 Base-Backbone interact. energy: -0.415 local terms energy: -123.499111 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -35.285 flat angles P-C4'-P energy: -16.064 tors. eta vs tors. theta energy: -4.166 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: 3 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -774.786971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.786971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.786971 (E_RNA) where: Base-Base interactions energy: -537.101 where: short stacking energy: -230.070 Base-Backbone interact. energy: -1.407 local terms energy: -236.279088 where: bonds (distance) C4'-P energy: -37.993 bonds (distance) P-C4' energy: -45.873 flat angles C4'-P-C4' energy: -48.822 flat angles P-C4'-P energy: -36.284 tors. eta vs tors. theta energy: -67.306 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: 9 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -719.568939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.568939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.568939 (E_RNA) where: Base-Base interactions energy: -497.906 where: short stacking energy: -199.302 Base-Backbone interact. energy: 0.837 local terms energy: -222.500657 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -42.918 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -56.155 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: 3, replica: 10 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -700.096120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.096120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.096120 (E_RNA) where: Base-Base interactions energy: -457.665 where: short stacking energy: -212.458 Base-Backbone interact. energy: -0.805 local terms energy: -241.626717 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -51.515 flat angles C4'-P-C4' energy: -56.376 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -67.797 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: 6 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -621.502286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.502286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.502286 (E_RNA) where: Base-Base interactions energy: -427.798 where: short stacking energy: -174.390 Base-Backbone interact. energy: -1.137 local terms energy: -192.567819 where: bonds (distance) C4'-P energy: -35.298 bonds (distance) P-C4' energy: -46.773 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -30.624 tors. eta vs tors. theta energy: -39.272 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: 97 Temperature: 1.100000 Total energy: -600.721071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.721071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.721071 (E_RNA) where: Base-Base interactions energy: -412.285 where: short stacking energy: -179.351 Base-Backbone interact. energy: -1.774 local terms energy: -186.662140 where: bonds (distance) C4'-P energy: -33.605 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -19.710 tors. eta vs tors. theta energy: -48.262 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: 6, replica: 2 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -565.467138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.467138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.467138 (E_RNA) where: Base-Base interactions energy: -372.159 where: short stacking energy: -180.195 Base-Backbone interact. energy: -0.100 local terms energy: -193.207860 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -41.558 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -46.866 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: 8 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -470.830579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.830579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.830579 (E_RNA) where: Base-Base interactions energy: -299.831 where: short stacking energy: -140.768 Base-Backbone interact. energy: -1.013 local terms energy: -169.986120 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -42.378 flat angles C4'-P-C4' energy: -44.452 flat angles P-C4'-P energy: -22.360 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: 8, replica: 7 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -336.949828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.949828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.949828 (E_RNA) where: Base-Base interactions energy: -188.173 where: short stacking energy: -102.472 Base-Backbone interact. energy: 1.045 local terms energy: -149.821376 where: bonds (distance) C4'-P energy: -32.122 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -36.159 flat angles P-C4'-P energy: -27.109 tors. eta vs tors. theta energy: -15.464 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: 9, replica: 5 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -280.401868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.401868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.401868 (E_RNA) where: Base-Base interactions energy: -134.401 where: short stacking energy: -79.806 Base-Backbone interact. energy: -0.891 local terms energy: -145.109267 where: bonds (distance) C4'-P energy: -46.825 bonds (distance) P-C4' energy: -44.531 flat angles C4'-P-C4' energy: -21.305 flat angles P-C4'-P energy: -24.186 tors. eta vs tors. theta energy: -8.263 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: 10, replica: 1 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -191.305791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.305791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.305791 (E_RNA) where: Base-Base interactions energy: -58.842 where: short stacking energy: -45.225 Base-Backbone interact. energy: -2.653 local terms energy: -129.810279 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -34.961 flat angles C4'-P-C4' energy: -36.220 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: 7.635 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: 1, replica: 3 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -776.765748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.765748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.765748 (E_RNA) where: Base-Base interactions energy: -527.383 where: short stacking energy: -224.549 Base-Backbone interact. energy: -1.224 local terms energy: -248.158671 where: bonds (distance) C4'-P energy: -49.789 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -57.152 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -63.666 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: 2, replica: 9 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -706.008763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.008763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.008763 (E_RNA) where: Base-Base interactions energy: -487.698 where: short stacking energy: -191.306 Base-Backbone interact. energy: -1.020 local terms energy: -217.291102 where: bonds (distance) C4'-P energy: -43.674 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -37.163 flat angles P-C4'-P energy: -37.777 tors. eta vs tors. theta energy: -54.970 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: 3, replica: 10 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -735.740177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.740177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.740177 (E_RNA) where: Base-Base interactions energy: -500.932 where: short stacking energy: -225.681 Base-Backbone interact. energy: -0.393 local terms energy: -234.416123 where: bonds (distance) C4'-P energy: -45.937 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -40.539 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -70.297 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: 4, replica: 6 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -657.903992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.903992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.903992 (E_RNA) where: Base-Base interactions energy: -444.228 where: short stacking energy: -187.504 Base-Backbone interact. energy: -1.182 local terms energy: -212.493855 where: bonds (distance) C4'-P energy: -44.775 bonds (distance) P-C4' energy: -39.582 flat angles C4'-P-C4' energy: -42.711 flat angles P-C4'-P energy: -28.754 tors. eta vs tors. theta energy: -56.671 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: 98 Temperature: 1.100000 Total energy: -589.492912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.492912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.492912 (E_RNA) where: Base-Base interactions energy: -381.313 where: short stacking energy: -178.686 Base-Backbone interact. energy: -0.663 local terms energy: -207.516685 where: bonds (distance) C4'-P energy: -35.178 bonds (distance) P-C4' energy: -43.554 flat angles C4'-P-C4' energy: -46.517 flat angles P-C4'-P energy: -34.500 tors. eta vs tors. theta energy: -47.768 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: 6, replica: 4 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -587.530098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.530098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.530098 (E_RNA) where: Base-Base interactions energy: -395.845 where: short stacking energy: -170.259 Base-Backbone interact. energy: -0.769 local terms energy: -190.915479 where: bonds (distance) C4'-P energy: -37.925 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -26.101 tors. eta vs tors. theta energy: -42.120 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: 8 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -480.981887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.981887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.981887 (E_RNA) where: Base-Base interactions energy: -301.281 where: short stacking energy: -141.060 Base-Backbone interact. energy: 0.102 local terms energy: -179.802773 where: bonds (distance) C4'-P energy: -41.301 bonds (distance) P-C4' energy: -41.281 flat angles C4'-P-C4' energy: -44.485 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -28.141 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: 8, replica: 7 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -343.135081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.135081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.135081 (E_RNA) where: Base-Base interactions energy: -192.178 where: short stacking energy: -104.865 Base-Backbone interact. energy: -0.695 local terms energy: -150.262216 where: bonds (distance) C4'-P energy: -35.549 bonds (distance) P-C4' energy: -36.835 flat angles C4'-P-C4' energy: -41.441 flat angles P-C4'-P energy: -19.014 tors. eta vs tors. theta energy: -17.423 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: 9, replica: 5 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -296.658250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.658250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.658250 (E_RNA) where: Base-Base interactions energy: -136.448 where: short stacking energy: -82.456 Base-Backbone interact. energy: -0.889 local terms energy: -159.321459 where: bonds (distance) C4'-P energy: -47.030 bonds (distance) P-C4' energy: -47.152 flat angles C4'-P-C4' energy: -40.734 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -9.431 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: 10, replica: 1 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -266.539764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.539764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.539764 (E_RNA) where: Base-Base interactions energy: -122.919 where: short stacking energy: -80.138 Base-Backbone interact. energy: -0.794 local terms energy: -142.827175 where: bonds (distance) C4'-P energy: -32.110 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -23.561 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: 1, replica: 3 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -764.448919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.448919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.448919 (E_RNA) where: Base-Base interactions energy: -520.232 where: short stacking energy: -218.164 Base-Backbone interact. energy: -0.795 local terms energy: -243.422015 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -48.799 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -38.683 tors. eta vs tors. theta energy: -63.188 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: 2, replica: 9 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -719.567015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.567015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.567015 (E_RNA) where: Base-Base interactions energy: -492.683 where: short stacking energy: -200.137 Base-Backbone interact. energy: -2.366 local terms energy: -224.517660 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -53.876 flat angles P-C4'-P energy: -25.734 tors. eta vs tors. theta energy: -52.123 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: 10 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -736.813786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.813786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.813786 (E_RNA) where: Base-Base interactions energy: -494.584 where: short stacking energy: -212.899 Base-Backbone interact. energy: -0.647 local terms energy: -241.582856 where: bonds (distance) C4'-P energy: -46.683 bonds (distance) P-C4' energy: -48.091 flat angles C4'-P-C4' energy: -45.781 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -70.875 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: 6 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -681.377048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.377048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.377048 (E_RNA) where: Base-Base interactions energy: -454.361 where: short stacking energy: -195.775 Base-Backbone interact. energy: -0.255 local terms energy: -226.761052 where: bonds (distance) C4'-P energy: -31.100 bonds (distance) P-C4' energy: -48.817 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -56.436 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: 2 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -569.461411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.461411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.461411 (E_RNA) where: Base-Base interactions energy: -373.259 where: short stacking energy: -164.152 Base-Backbone interact. energy: 0.451 local terms energy: -196.653385 where: bonds (distance) C4'-P energy: -47.710 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -37.828 flat angles P-C4'-P energy: -32.493 tors. eta vs tors. theta energy: -41.291 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: 6, replica: 4 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -570.964913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.964913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.964913 (E_RNA) where: Base-Base interactions energy: -362.316 where: short stacking energy: -163.724 Base-Backbone interact. energy: -0.734 local terms energy: -207.914556 where: bonds (distance) C4'-P energy: -44.215 bonds (distance) P-C4' energy: -42.568 flat angles C4'-P-C4' energy: -46.899 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -43.782 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: 7, replica: 8 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -486.613201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.613201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.613201 (E_RNA) where: Base-Base interactions energy: -306.539 where: short stacking energy: -149.464 Base-Backbone interact. energy: -0.668 local terms energy: -179.406020 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -39.697 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -37.115 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: 8, replica: 7 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -356.767233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.767233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.767233 (E_RNA) where: Base-Base interactions energy: -204.459 where: short stacking energy: -108.845 Base-Backbone interact. energy: -1.116 local terms energy: -151.192001 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -34.686 flat angles C4'-P-C4' energy: -41.179 flat angles P-C4'-P energy: -30.233 tors. eta vs tors. theta energy: -8.762 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: 9, replica: 5 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -296.380685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.380685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.380685 (E_RNA) where: Base-Base interactions energy: -156.537 where: short stacking energy: -83.823 Base-Backbone interact. energy: 0.107 local terms energy: -139.950143 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -44.911 flat angles C4'-P-C4' energy: -35.979 flat angles P-C4'-P energy: -11.369 tors. eta vs tors. theta energy: -7.190 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: 10, replica: 1 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -262.349223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.349223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.349223 (E_RNA) where: Base-Base interactions energy: -114.096 where: short stacking energy: -51.960 Base-Backbone interact. energy: -0.193 local terms energy: -148.059991 where: bonds (distance) C4'-P energy: -38.218 bonds (distance) P-C4' energy: -46.171 flat angles C4'-P-C4' energy: -33.316 flat angles P-C4'-P energy: -28.667 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: 9 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -742.802111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.802111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.802111 (E_RNA) where: Base-Base interactions energy: -504.210 where: short stacking energy: -213.224 Base-Backbone interact. energy: 1.548 local terms energy: -240.139346 where: bonds (distance) C4'-P energy: -48.835 bonds (distance) P-C4' energy: -51.991 flat angles C4'-P-C4' energy: -49.174 flat angles P-C4'-P energy: -32.249 tors. eta vs tors. theta energy: -57.890 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: 2, replica: 3 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -751.012511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.012511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.012511 (E_RNA) where: Base-Base interactions energy: -515.510 where: short stacking energy: -222.700 Base-Backbone interact. energy: -1.502 local terms energy: -234.000475 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -50.429 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -65.421 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: 3, replica: 10 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -704.436476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.436476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.436476 (E_RNA) where: Base-Base interactions energy: -463.500 where: short stacking energy: -210.663 Base-Backbone interact. energy: -0.195 local terms energy: -240.741277 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -45.137 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -68.109 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: 6 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -696.692419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.692419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.692419 (E_RNA) where: Base-Base interactions energy: -472.098 where: short stacking energy: -191.427 Base-Backbone interact. energy: -0.817 local terms energy: -223.777370 where: bonds (distance) C4'-P energy: -47.456 bonds (distance) P-C4' energy: -40.374 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -35.849 tors. eta vs tors. theta energy: -53.846 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: 5, replica: 4 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -601.902233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.902233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.902233 (E_RNA) where: Base-Base interactions energy: -392.188 where: short stacking energy: -184.653 Base-Backbone interact. energy: -0.333 local terms energy: -209.381103 where: bonds (distance) C4'-P energy: -48.170 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -40.743 flat angles P-C4'-P energy: -29.625 tors. eta vs tors. theta energy: -49.511 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: 6, replica: 2 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -566.007575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.007575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.007575 (E_RNA) where: Base-Base interactions energy: -382.106 where: short stacking energy: -165.847 Base-Backbone interact. energy: -0.849 local terms energy: -183.052580 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -42.776 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -21.108 tors. eta vs tors. theta energy: -34.512 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: 7, replica: 8 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -466.618928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.618928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.618928 (E_RNA) where: Base-Base interactions energy: -292.803 where: short stacking energy: -131.976 Base-Backbone interact. energy: 5.986 local terms energy: -179.802532 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -27.776 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: 8, replica: 7 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -341.929854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.929854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.929854 (E_RNA) where: Base-Base interactions energy: -186.664 where: short stacking energy: -96.222 Base-Backbone interact. energy: -1.200 local terms energy: -154.066443 where: bonds (distance) C4'-P energy: -32.912 bonds (distance) P-C4' energy: -42.882 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: -9.393 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: 9, replica: 1 ===================================== Write number: 100 Temperature: 1.300000 Total energy: -277.131509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.131509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.131509 (E_RNA) where: Base-Base interactions energy: -140.611 where: short stacking energy: -85.028 Base-Backbone interact. energy: -1.707 local terms energy: -134.814207 where: bonds (distance) C4'-P energy: -31.599 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -38.238 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -3.125 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: 10, replica: 5 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -244.026015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.026015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.026015 (E_RNA) where: Base-Base interactions energy: -125.219 where: short stacking energy: -74.476 Base-Backbone interact. energy: -0.181 local terms energy: -118.625913 where: bonds (distance) C4'-P energy: -36.355 bonds (distance) P-C4' energy: -34.675 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -13.593 tors. eta vs tors. theta energy: -1.213 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: 1, replica: 9 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -736.139594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.139594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.139594 (E_RNA) where: Base-Base interactions energy: -504.579 where: short stacking energy: -223.809 Base-Backbone interact. energy: -0.879 local terms energy: -230.681960 where: bonds (distance) C4'-P energy: -48.580 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -52.387 flat angles P-C4'-P energy: -27.389 tors. eta vs tors. theta energy: -59.278 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: 2, replica: 3 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -752.137619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.137619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.137619 (E_RNA) where: Base-Base interactions energy: -517.848 where: short stacking energy: -230.528 Base-Backbone interact. energy: -0.856 local terms energy: -233.433268 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -45.997 flat angles C4'-P-C4' energy: -55.678 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -61.502 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: 3, replica: 10 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -712.898159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.898159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.898159 (E_RNA) where: Base-Base interactions energy: -471.106 where: short stacking energy: -218.544 Base-Backbone interact. energy: 2.100 local terms energy: -243.891821 where: bonds (distance) C4'-P energy: -44.066 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -47.216 flat angles P-C4'-P energy: -36.677 tors. eta vs tors. theta energy: -69.522 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: 6 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -691.392056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.392056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.392056 (E_RNA) where: Base-Base interactions energy: -476.188 where: short stacking energy: -208.829 Base-Backbone interact. energy: -0.723 local terms energy: -214.481217 where: bonds (distance) C4'-P energy: -38.655 bonds (distance) P-C4' energy: -34.240 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -33.610 tors. eta vs tors. theta energy: -56.395 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: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -598.515134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.515134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.515134 (E_RNA) where: Base-Base interactions energy: -405.435 where: short stacking energy: -173.844 Base-Backbone interact. energy: -1.287 local terms energy: -191.793411 where: bonds (distance) C4'-P energy: -42.347 bonds (distance) P-C4' energy: -41.775 flat angles C4'-P-C4' energy: -38.048 flat angles P-C4'-P energy: -27.209 tors. eta vs tors. theta energy: -42.414 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: 101 Temperature: 1.150000 Total energy: -577.656214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656214 (E_RNA) where: Base-Base interactions energy: -385.524 where: short stacking energy: -158.556 Base-Backbone interact. energy: -0.287 local terms energy: -191.844695 where: bonds (distance) C4'-P energy: -33.286 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -43.032 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -45.806 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: 8 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -458.813639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.813639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.813639 (E_RNA) where: Base-Base interactions energy: -299.587 where: short stacking energy: -146.409 Base-Backbone interact. energy: 2.085 local terms energy: -161.311506 where: bonds (distance) C4'-P energy: -32.170 bonds (distance) P-C4' energy: -27.824 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -32.569 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: 8, replica: 7 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -355.755818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.755818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.755818 (E_RNA) where: Base-Base interactions energy: -207.733 where: short stacking energy: -112.543 Base-Backbone interact. energy: -0.303 local terms energy: -147.720366 where: bonds (distance) C4'-P energy: -35.290 bonds (distance) P-C4' energy: -36.267 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -22.181 tors. eta vs tors. theta energy: -20.638 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -283.905485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.905485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.905485 (E_RNA) where: Base-Base interactions energy: -139.132 where: short stacking energy: -84.733 Base-Backbone interact. energy: 2.010 local terms energy: -146.782936 where: bonds (distance) C4'-P energy: -45.613 bonds (distance) P-C4' energy: -35.274 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -15.771 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: 5 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -278.776992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.776992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.776992 (E_RNA) where: Base-Base interactions energy: -142.081 where: short stacking energy: -85.900 Base-Backbone interact. energy: -1.755 local terms energy: -134.940481 where: bonds (distance) C4'-P energy: -33.234 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -16.375 tors. eta vs tors. theta energy: -8.909 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: 3 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -764.392143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.392143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.392143 (E_RNA) where: Base-Base interactions energy: -504.927 where: short stacking energy: -225.115 Base-Backbone interact. energy: 0.026 local terms energy: -259.491781 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -52.823 flat angles C4'-P-C4' energy: -49.008 flat angles P-C4'-P energy: -44.410 tors. eta vs tors. theta energy: -65.807 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: 102 Temperature: 0.950000 Total energy: -715.488550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.488550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.488550 (E_RNA) where: Base-Base interactions energy: -488.231 where: short stacking energy: -205.571 Base-Backbone interact. energy: -0.421 local terms energy: -226.835943 where: bonds (distance) C4'-P energy: -43.003 bonds (distance) P-C4' energy: -50.652 flat angles C4'-P-C4' energy: -49.283 flat angles P-C4'-P energy: -29.579 tors. eta vs tors. theta energy: -54.319 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: 6 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -702.603353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.603353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.603353 (E_RNA) where: Base-Base interactions energy: -485.416 where: short stacking energy: -204.634 Base-Backbone interact. energy: -1.052 local terms energy: -216.134543 where: bonds (distance) C4'-P energy: -45.288 bonds (distance) P-C4' energy: -39.729 flat angles C4'-P-C4' energy: -46.230 flat angles P-C4'-P energy: -30.207 tors. eta vs tors. theta energy: -54.681 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: 10 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -709.358980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.358980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.358980 (E_RNA) where: Base-Base interactions energy: -469.039 where: short stacking energy: -214.228 Base-Backbone interact. energy: 0.762 local terms energy: -241.082207 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -53.215 flat angles P-C4'-P energy: -36.136 tors. eta vs tors. theta energy: -69.490 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: 102 Temperature: 1.100000 Total energy: -598.572171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.572171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.572171 (E_RNA) where: Base-Base interactions energy: -396.655 where: short stacking energy: -174.603 Base-Backbone interact. energy: 0.340 local terms energy: -202.257439 where: bonds (distance) C4'-P energy: -36.641 bonds (distance) P-C4' energy: -42.090 flat angles C4'-P-C4' energy: -40.062 flat angles P-C4'-P energy: -29.461 tors. eta vs tors. theta energy: -54.004 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: 6, replica: 4 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -545.589297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.589297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.589297 (E_RNA) where: Base-Base interactions energy: -349.065 where: short stacking energy: -159.041 Base-Backbone interact. energy: -0.568 local terms energy: -195.956803 where: bonds (distance) C4'-P energy: -41.472 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -48.207 flat angles P-C4'-P energy: -29.467 tors. eta vs tors. theta energy: -33.915 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: 8 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -459.976943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.976943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.976943 (E_RNA) where: Base-Base interactions energy: -307.391 where: short stacking energy: -132.901 Base-Backbone interact. energy: 0.394 local terms energy: -152.980108 where: bonds (distance) C4'-P energy: -30.405 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -28.886 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -23.102 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: 7 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -378.124872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.124872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.124872 (E_RNA) where: Base-Base interactions energy: -210.505 where: short stacking energy: -111.107 Base-Backbone interact. energy: -0.416 local terms energy: -167.203754 where: bonds (distance) C4'-P energy: -43.693 bonds (distance) P-C4' energy: -35.749 flat angles C4'-P-C4' energy: -36.184 flat angles P-C4'-P energy: -31.998 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: 9, replica: 5 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -289.521356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.521356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.521356 (E_RNA) where: Base-Base interactions energy: -138.964 where: short stacking energy: -82.541 Base-Backbone interact. energy: -1.277 local terms energy: -149.279551 where: bonds (distance) C4'-P energy: -33.045 bonds (distance) P-C4' energy: -44.697 flat angles C4'-P-C4' energy: -36.146 flat angles P-C4'-P energy: -26.488 tors. eta vs tors. theta energy: -8.903 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: 102 Temperature: 1.350000 Total energy: -270.961047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.961047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.961047 (E_RNA) where: Base-Base interactions energy: -147.113 where: short stacking energy: -81.789 Base-Backbone interact. energy: 3.909 local terms energy: -127.757486 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -30.118 flat angles P-C4'-P energy: -13.805 tors. eta vs tors. theta energy: 1.159 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: 1, replica: 3 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -771.892080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.892080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.892080 (E_RNA) where: Base-Base interactions energy: -525.316 where: short stacking energy: -245.904 Base-Backbone interact. energy: -0.316 local terms energy: -246.260288 where: bonds (distance) C4'-P energy: -41.164 bonds (distance) P-C4' energy: -51.273 flat angles C4'-P-C4' energy: -50.160 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -69.367 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: 9 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -711.529388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.529388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.529388 (E_RNA) where: Base-Base interactions energy: -496.425 where: short stacking energy: -207.992 Base-Backbone interact. energy: -1.111 local terms energy: -213.993838 where: bonds (distance) C4'-P energy: -44.189 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -42.700 flat angles P-C4'-P energy: -30.248 tors. eta vs tors. theta energy: -56.334 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: 6 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -693.086400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.086400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.086400 (E_RNA) where: Base-Base interactions energy: -473.123 where: short stacking energy: -214.160 Base-Backbone interact. energy: -1.646 local terms energy: -218.317605 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -46.644 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -58.390 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: 10 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -711.306364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.306364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.306364 (E_RNA) where: Base-Base interactions energy: -474.338 where: short stacking energy: -217.483 Base-Backbone interact. energy: -0.104 local terms energy: -236.865046 where: bonds (distance) C4'-P energy: -43.720 bonds (distance) P-C4' energy: -36.999 flat angles C4'-P-C4' energy: -49.659 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -69.740 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: 5, replica: 2 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -612.497884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.497884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.497884 (E_RNA) where: Base-Base interactions energy: -400.299 where: short stacking energy: -191.572 Base-Backbone interact. energy: -0.132 local terms energy: -212.066471 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -50.206 flat angles P-C4'-P energy: -31.845 tors. eta vs tors. theta energy: -51.850 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: 6, replica: 4 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -531.687701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.687701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.687701 (E_RNA) where: Base-Base interactions energy: -355.881 where: short stacking energy: -163.489 Base-Backbone interact. energy: -0.496 local terms energy: -175.310935 where: bonds (distance) C4'-P energy: -18.919 bonds (distance) P-C4' energy: -48.962 flat angles C4'-P-C4' energy: -37.139 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -40.627 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: 7, replica: 8 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -476.172254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.172254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.172254 (E_RNA) where: Base-Base interactions energy: -302.886 where: short stacking energy: -125.328 Base-Backbone interact. energy: 0.697 local terms energy: -173.984038 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -38.484 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -26.697 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: 8, replica: 7 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -401.590668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.590668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.590668 (E_RNA) where: Base-Base interactions energy: -240.252 where: short stacking energy: -114.466 Base-Backbone interact. energy: -1.671 local terms energy: -159.668071 where: bonds (distance) C4'-P energy: -43.728 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -45.089 flat angles P-C4'-P energy: -20.405 tors. eta vs tors. theta energy: -15.376 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: 5 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -285.942972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.942972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.942972 (E_RNA) where: Base-Base interactions energy: -163.390 where: short stacking energy: -91.876 Base-Backbone interact. energy: 1.117 local terms energy: -123.669668 where: bonds (distance) C4'-P energy: -37.156 bonds (distance) P-C4' energy: -33.356 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -15.115 tors. eta vs tors. theta energy: -1.722 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: 10, replica: 1 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -261.185706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.185706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.185706 (E_RNA) where: Base-Base interactions energy: -129.008 where: short stacking energy: -88.051 Base-Backbone interact. energy: -0.455 local terms energy: -131.722822 where: bonds (distance) C4'-P energy: -26.302 bonds (distance) P-C4' energy: -40.637 flat angles C4'-P-C4' energy: -37.129 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: -8.491 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: 1, replica: 3 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -757.747299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.747299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.747299 (E_RNA) where: Base-Base interactions energy: -517.729 where: short stacking energy: -236.099 Base-Backbone interact. energy: -0.137 local terms energy: -239.881135 where: bonds (distance) C4'-P energy: -51.212 bonds (distance) P-C4' energy: -43.096 flat angles C4'-P-C4' energy: -44.672 flat angles P-C4'-P energy: -32.730 tors. eta vs tors. theta energy: -68.171 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: 9 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -726.682924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.682924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.682924 (E_RNA) where: Base-Base interactions energy: -498.568 where: short stacking energy: -195.694 Base-Backbone interact. energy: -1.083 local terms energy: -227.031092 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -32.384 tors. eta vs tors. theta energy: -55.954 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: 3, replica: 6 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -706.838353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.838353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.838353 (E_RNA) where: Base-Base interactions energy: -476.028 where: short stacking energy: -198.895 Base-Backbone interact. energy: -0.525 local terms energy: -230.285132 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -45.536 flat angles C4'-P-C4' energy: -45.065 flat angles P-C4'-P energy: -39.092 tors. eta vs tors. theta energy: -58.731 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: 4, replica: 10 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -697.134149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.134149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.134149 (E_RNA) where: Base-Base interactions energy: -465.877 where: short stacking energy: -209.926 Base-Backbone interact. energy: -0.227 local terms energy: -231.030235 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -42.860 flat angles C4'-P-C4' energy: -49.080 flat angles P-C4'-P energy: -42.562 tors. eta vs tors. theta energy: -56.296 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: 104 Temperature: 1.100000 Total energy: -584.501141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.501141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.501141 (E_RNA) where: Base-Base interactions energy: -391.849 where: short stacking energy: -164.806 Base-Backbone interact. energy: -2.034 local terms energy: -190.618657 where: bonds (distance) C4'-P energy: -40.751 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -42.909 flat angles P-C4'-P energy: -27.123 tors. eta vs tors. theta energy: -40.919 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: 6, replica: 2 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -571.289385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.289385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.289385 (E_RNA) where: Base-Base interactions energy: -381.300 where: short stacking energy: -168.342 Base-Backbone interact. energy: -0.577 local terms energy: -189.412331 where: bonds (distance) C4'-P energy: -29.885 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -24.603 tors. eta vs tors. theta energy: -43.076 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: 8 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -476.811777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.811777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.811777 (E_RNA) where: Base-Base interactions energy: -294.541 where: short stacking energy: -119.677 Base-Backbone interact. energy: 1.031 local terms energy: -183.302152 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -40.103 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: -34.224 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: 7 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -422.727201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.727201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.727201 (E_RNA) where: Base-Base interactions energy: -279.219 where: short stacking energy: -116.788 Base-Backbone interact. energy: 0.179 local terms energy: -143.686865 where: bonds (distance) C4'-P energy: -32.269 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -36.467 flat angles P-C4'-P energy: -8.656 tors. eta vs tors. theta energy: -20.028 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: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -279.190013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.190013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.190013 (E_RNA) where: Base-Base interactions energy: -140.188 where: short stacking energy: -80.124 Base-Backbone interact. energy: 0.172 local terms energy: -139.173994 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -33.213 flat angles C4'-P-C4' energy: -41.437 flat angles P-C4'-P energy: -22.776 tors. eta vs tors. theta energy: -4.526 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: 5 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -253.627905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.627905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.627905 (E_RNA) where: Base-Base interactions energy: -108.963 where: short stacking energy: -56.139 Base-Backbone interact. energy: 2.488 local terms energy: -147.153828 where: bonds (distance) C4'-P energy: -41.715 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -38.324 flat angles P-C4'-P energy: -19.806 tors. eta vs tors. theta energy: -0.357 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: 1, replica: 3 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -772.551072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.551072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.551072 (E_RNA) where: Base-Base interactions energy: -534.065 where: short stacking energy: -236.089 Base-Backbone interact. energy: -0.043 local terms energy: -238.443687 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -37.582 flat angles C4'-P-C4' energy: -52.742 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -70.672 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: 6 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -703.192527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.192527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.192527 (E_RNA) where: Base-Base interactions energy: -475.576 where: short stacking energy: -210.890 Base-Backbone interact. energy: -0.372 local terms energy: -227.244934 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -38.229 flat angles C4'-P-C4' energy: -49.905 flat angles P-C4'-P energy: -37.453 tors. eta vs tors. theta energy: -57.370 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: 3, replica: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -717.176502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.176502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.176502 (E_RNA) where: Base-Base interactions energy: -502.452 where: short stacking energy: -203.403 Base-Backbone interact. energy: -2.183 local terms energy: -212.542124 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -42.841 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -56.502 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: 4, replica: 10 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -725.752871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.752871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.752871 (E_RNA) where: Base-Base interactions energy: -497.618 where: short stacking energy: -223.663 Base-Backbone interact. energy: -0.597 local terms energy: -227.537867 where: bonds (distance) C4'-P energy: -42.259 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -46.500 flat angles P-C4'-P energy: -28.284 tors. eta vs tors. theta energy: -63.647 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: 5, replica: 4 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -579.357011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.357011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.357011 (E_RNA) where: Base-Base interactions energy: -403.356 where: short stacking energy: -169.038 Base-Backbone interact. energy: -2.555 local terms energy: -173.446275 where: bonds (distance) C4'-P energy: -25.444 bonds (distance) P-C4' energy: -38.121 flat angles C4'-P-C4' energy: -42.270 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -45.301 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: 6, replica: 2 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -542.284399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.284399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.284399 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -184.254 Base-Backbone interact. energy: -0.426 local terms energy: -189.453674 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -40.560 flat angles C4'-P-C4' energy: -34.211 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -49.585 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: 8 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -452.354289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.354289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.354289 (E_RNA) where: Base-Base interactions energy: -287.145 where: short stacking energy: -124.241 Base-Backbone interact. energy: 1.629 local terms energy: -166.838059 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -45.321 flat angles C4'-P-C4' energy: -40.061 flat angles P-C4'-P energy: -19.593 tors. eta vs tors. theta energy: -26.772 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: 8, replica: 7 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -395.583071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.583071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.583071 (E_RNA) where: Base-Base interactions energy: -224.234 where: short stacking energy: -111.915 Base-Backbone interact. energy: -1.350 local terms energy: -169.998749 where: bonds (distance) C4'-P energy: -37.605 bonds (distance) P-C4' energy: -43.989 flat angles C4'-P-C4' energy: -37.256 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -22.653 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: 105 Temperature: 1.300000 Total energy: -290.140226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.140226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.140226 (E_RNA) where: Base-Base interactions energy: -153.349 where: short stacking energy: -91.265 Base-Backbone interact. energy: 3.596 local terms energy: -140.387337 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -44.068 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -27.076 tors. eta vs tors. theta energy: -2.281 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: 5 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -250.881089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.881089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.881089 (E_RNA) where: Base-Base interactions energy: -116.368 where: short stacking energy: -71.021 Base-Backbone interact. energy: -1.409 local terms energy: -133.103464 where: bonds (distance) C4'-P energy: -41.485 bonds (distance) P-C4' energy: -45.363 flat angles C4'-P-C4' energy: -29.058 flat angles P-C4'-P energy: -24.297 tors. eta vs tors. theta energy: 7.100 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: 1, replica: 3 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -784.255565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.255565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.255565 (E_RNA) where: Base-Base interactions energy: -543.590 where: short stacking energy: -239.985 Base-Backbone interact. energy: -1.661 local terms energy: -239.004866 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -54.547 flat angles P-C4'-P energy: -33.657 tors. eta vs tors. theta energy: -68.436 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: 2, replica: 6 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -719.407134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.407134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.407134 (E_RNA) where: Base-Base interactions energy: -475.401 where: short stacking energy: -206.633 Base-Backbone interact. energy: -1.346 local terms energy: -242.660139 where: bonds (distance) C4'-P energy: -52.745 bonds (distance) P-C4' energy: -51.973 flat angles C4'-P-C4' energy: -48.285 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -59.077 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: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -712.122268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.122268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.122268 (E_RNA) where: Base-Base interactions energy: -489.646 where: short stacking energy: -185.384 Base-Backbone interact. energy: 0.024 local terms energy: -222.500398 where: bonds (distance) C4'-P energy: -44.614 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -46.772 flat angles P-C4'-P energy: -36.438 tors. eta vs tors. theta energy: -49.983 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: 4, replica: 10 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -703.635881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.635881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.635881 (E_RNA) where: Base-Base interactions energy: -474.350 where: short stacking energy: -206.576 Base-Backbone interact. energy: -0.486 local terms energy: -228.799799 where: bonds (distance) C4'-P energy: -40.139 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -35.052 tors. eta vs tors. theta energy: -64.254 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: 5, replica: 4 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -579.430805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.430805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.430805 (E_RNA) where: Base-Base interactions energy: -369.941 where: short stacking energy: -171.927 Base-Backbone interact. energy: -0.688 local terms energy: -208.801798 where: bonds (distance) C4'-P energy: -36.735 bonds (distance) P-C4' energy: -49.524 flat angles C4'-P-C4' energy: -46.406 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -49.192 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: 6, replica: 2 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -524.492827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.492827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.492827 (E_RNA) where: Base-Base interactions energy: -328.793 where: short stacking energy: -165.498 Base-Backbone interact. energy: 1.286 local terms energy: -196.986627 where: bonds (distance) C4'-P energy: -41.293 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -26.599 tors. eta vs tors. theta energy: -40.366 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: 8 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -472.274373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.274373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.274373 (E_RNA) where: Base-Base interactions energy: -292.819 where: short stacking energy: -141.724 Base-Backbone interact. energy: 0.025 local terms energy: -179.480771 where: bonds (distance) C4'-P energy: -34.524 bonds (distance) P-C4' energy: -42.039 flat angles C4'-P-C4' energy: -49.216 flat angles P-C4'-P energy: -12.748 tors. eta vs tors. theta energy: -40.953 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: 7 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -435.600590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.600590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.600590 (E_RNA) where: Base-Base interactions energy: -274.235 where: short stacking energy: -127.666 Base-Backbone interact. energy: -0.097 local terms energy: -161.267859 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -39.138 flat angles C4'-P-C4' energy: -39.164 flat angles P-C4'-P energy: -22.503 tors. eta vs tors. theta energy: -30.254 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: 9, replica: 5 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -277.788544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.788544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.788544 (E_RNA) where: Base-Base interactions energy: -136.728 where: short stacking energy: -77.246 Base-Backbone interact. energy: -0.709 local terms energy: -140.351760 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -42.097 flat angles C4'-P-C4' energy: -38.999 flat angles P-C4'-P energy: -16.767 tors. eta vs tors. theta energy: 0.387 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: 1 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -262.922811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.922811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.922811 (E_RNA) where: Base-Base interactions energy: -129.827 where: short stacking energy: -69.570 Base-Backbone interact. energy: 3.758 local terms energy: -136.853820 where: bonds (distance) C4'-P energy: -33.036 bonds (distance) P-C4' energy: -41.233 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -29.916 tors. eta vs tors. theta energy: 1.586 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: 1, replica: 3 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -779.795896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.795896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.795896 (E_RNA) where: Base-Base interactions energy: -546.589 where: short stacking energy: -238.063 Base-Backbone interact. energy: -1.289 local terms energy: -231.917448 where: bonds (distance) C4'-P energy: -34.820 bonds (distance) P-C4' energy: -38.102 flat angles C4'-P-C4' energy: -54.827 flat angles P-C4'-P energy: -31.334 tors. eta vs tors. theta energy: -72.834 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: 2, replica: 6 ===================================== Write number: 107 Temperature: 0.950000 Total energy: -723.920402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.920402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.920402 (E_RNA) where: Base-Base interactions energy: -494.717 where: short stacking energy: -205.643 Base-Backbone interact. energy: -0.321 local terms energy: -228.882738 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -54.397 flat angles P-C4'-P energy: -27.521 tors. eta vs tors. theta energy: -57.804 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: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -711.570836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.570836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.570836 (E_RNA) where: Base-Base interactions energy: -489.642 where: short stacking energy: -204.564 Base-Backbone interact. energy: 0.781 local terms energy: -222.709495 where: bonds (distance) C4'-P energy: -42.106 bonds (distance) P-C4' energy: -43.245 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -29.120 tors. eta vs tors. theta energy: -56.318 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: 4, replica: 10 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -693.701175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.701175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.701175 (E_RNA) where: Base-Base interactions energy: -463.285 where: short stacking energy: -202.312 Base-Backbone interact. energy: -0.062 local terms energy: -230.353974 where: bonds (distance) C4'-P energy: -45.838 bonds (distance) P-C4' energy: -48.147 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -31.537 tors. eta vs tors. theta energy: -56.321 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: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -593.382756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.382756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.382756 (E_RNA) where: Base-Base interactions energy: -400.414 where: short stacking energy: -178.184 Base-Backbone interact. energy: -0.449 local terms energy: -192.520289 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -49.026 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: 6, replica: 8 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -498.952380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.952380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.952380 (E_RNA) where: Base-Base interactions energy: -328.669 where: short stacking energy: -142.354 Base-Backbone interact. energy: -0.188 local terms energy: -170.095569 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -42.322 flat angles C4'-P-C4' energy: -45.410 flat angles P-C4'-P energy: -19.361 tors. eta vs tors. theta energy: -23.093 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: 2 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -516.136149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.136149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.136149 (E_RNA) where: Base-Base interactions energy: -348.169 where: short stacking energy: -166.206 Base-Backbone interact. energy: -0.575 local terms energy: -167.392954 where: bonds (distance) C4'-P energy: -37.419 bonds (distance) P-C4' energy: -25.641 flat angles C4'-P-C4' energy: -42.759 flat angles P-C4'-P energy: -26.476 tors. eta vs tors. theta energy: -35.097 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: 8, replica: 7 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -414.229216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.229216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.229216 (E_RNA) where: Base-Base interactions energy: -256.408 where: short stacking energy: -122.928 Base-Backbone interact. energy: 0.993 local terms energy: -158.814048 where: bonds (distance) C4'-P energy: -31.267 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -34.540 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -27.273 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: 9, replica: 5 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -284.975377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.975377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.975377 (E_RNA) where: Base-Base interactions energy: -127.222 where: short stacking energy: -89.901 Base-Backbone interact. energy: -1.675 local terms energy: -156.078262 where: bonds (distance) C4'-P energy: -33.298 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -39.277 flat angles P-C4'-P energy: -29.096 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: 10, replica: 1 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -269.894176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.894176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.894176 (E_RNA) where: Base-Base interactions energy: -132.486 where: short stacking energy: -78.771 Base-Backbone interact. energy: 1.039 local terms energy: -138.446519 where: bonds (distance) C4'-P energy: -21.831 bonds (distance) P-C4' energy: -40.123 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -29.853 tors. eta vs tors. theta energy: -10.206 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: 1, replica: 6 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -748.331571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.331571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.331571 (E_RNA) where: Base-Base interactions energy: -515.159 where: short stacking energy: -217.767 Base-Backbone interact. energy: 0.694 local terms energy: -233.866976 where: bonds (distance) C4'-P energy: -48.470 bonds (distance) P-C4' energy: -47.795 flat angles C4'-P-C4' energy: -50.995 flat angles P-C4'-P energy: -23.952 tors. eta vs tors. theta energy: -62.656 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: 3 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -773.324412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.324412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.324412 (E_RNA) where: Base-Base interactions energy: -533.272 where: short stacking energy: -224.907 Base-Backbone interact. energy: -1.076 local terms energy: -238.977192 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -47.434 flat angles C4'-P-C4' energy: -50.102 flat angles P-C4'-P energy: -36.886 tors. eta vs tors. theta energy: -67.762 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: 108 Temperature: 1.000000 Total energy: -712.407935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.407935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.407935 (E_RNA) where: Base-Base interactions energy: -483.612 where: short stacking energy: -226.191 Base-Backbone interact. energy: -0.066 local terms energy: -228.729432 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -41.788 flat angles C4'-P-C4' energy: -50.219 flat angles P-C4'-P energy: -35.217 tors. eta vs tors. theta energy: -63.016 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: 4, replica: 9 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -680.281954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.281954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.281954 (E_RNA) where: Base-Base interactions energy: -478.240 where: short stacking energy: -185.527 Base-Backbone interact. energy: -0.578 local terms energy: -201.464928 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -38.636 flat angles C4'-P-C4' energy: -47.212 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -50.929 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: 4 ===================================== Write number: 108 Temperature: 1.100000 Total energy: -621.435432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.435432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.435432 (E_RNA) where: Base-Base interactions energy: -420.968 where: short stacking energy: -183.957 Base-Backbone interact. energy: -0.803 local terms energy: -199.664367 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -37.565 flat angles C4'-P-C4' energy: -45.957 flat angles P-C4'-P energy: -28.595 tors. eta vs tors. theta energy: -48.679 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: 6, replica: 8 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -540.791872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.791872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.791872 (E_RNA) where: Base-Base interactions energy: -361.772 where: short stacking energy: -158.600 Base-Backbone interact. energy: -1.057 local terms energy: -177.963076 where: bonds (distance) C4'-P energy: -32.521 bonds (distance) P-C4' energy: -38.283 flat angles C4'-P-C4' energy: -37.530 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -40.018 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: 2 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -519.035350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.035350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.035350 (E_RNA) where: Base-Base interactions energy: -339.551 where: short stacking energy: -150.796 Base-Backbone interact. energy: -0.674 local terms energy: -178.810390 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -42.443 flat angles P-C4'-P energy: -13.897 tors. eta vs tors. theta energy: -39.806 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: 7 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -452.438022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.438022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.438022 (E_RNA) where: Base-Base interactions energy: -261.116 where: short stacking energy: -122.172 Base-Backbone interact. energy: -1.867 local terms energy: -189.454830 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -44.939 flat angles P-C4'-P energy: -22.237 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: 9, replica: 1 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -285.116755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.116755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.116755 (E_RNA) where: Base-Base interactions energy: -147.800 where: short stacking energy: -89.075 Base-Backbone interact. energy: 0.227 local terms energy: -137.543533 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -5.837 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: 5 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -279.731541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.731541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.731541 (E_RNA) where: Base-Base interactions energy: -131.025 where: short stacking energy: -78.468 Base-Backbone interact. energy: -0.980 local terms energy: -147.726194 where: bonds (distance) C4'-P energy: -36.131 bonds (distance) P-C4' energy: -38.182 flat angles C4'-P-C4' energy: -33.919 flat angles P-C4'-P energy: -34.022 tors. eta vs tors. theta energy: -5.472 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: 6 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -744.838038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.838038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.838038 (E_RNA) where: Base-Base interactions energy: -503.868 where: short stacking energy: -209.728 Base-Backbone interact. energy: -0.834 local terms energy: -240.136018 where: bonds (distance) C4'-P energy: -53.315 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -49.600 flat angles P-C4'-P energy: -31.936 tors. eta vs tors. theta energy: -58.672 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: 109 Temperature: 0.950000 Total energy: -732.754998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.754998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.754998 (E_RNA) where: Base-Base interactions energy: -479.979 where: short stacking energy: -221.821 Base-Backbone interact. energy: -1.506 local terms energy: -251.269822 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -50.133 flat angles C4'-P-C4' energy: -45.798 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -71.859 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: 3, replica: 3 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -750.657892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.657892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.657892 (E_RNA) where: Base-Base interactions energy: -503.853 where: short stacking energy: -221.118 Base-Backbone interact. energy: -0.252 local terms energy: -246.552055 where: bonds (distance) C4'-P energy: -47.341 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -36.043 tors. eta vs tors. theta energy: -69.333 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: 4, replica: 9 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -671.606803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.606803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.606803 (E_RNA) where: Base-Base interactions energy: -473.354 where: short stacking energy: -190.069 Base-Backbone interact. energy: -1.127 local terms energy: -197.126132 where: bonds (distance) C4'-P energy: -31.202 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -25.649 tors. eta vs tors. theta energy: -53.427 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: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -625.994462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.994462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.994462 (E_RNA) where: Base-Base interactions energy: -432.790 where: short stacking energy: -185.759 Base-Backbone interact. energy: -1.026 local terms energy: -192.178469 where: bonds (distance) C4'-P energy: -32.078 bonds (distance) P-C4' energy: -39.280 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -29.381 tors. eta vs tors. theta energy: -48.064 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: 8 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -543.103894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.103894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.103894 (E_RNA) where: Base-Base interactions energy: -354.952 where: short stacking energy: -156.163 Base-Backbone interact. energy: -0.660 local terms energy: -187.491783 where: bonds (distance) C4'-P energy: -40.977 bonds (distance) P-C4' energy: -42.256 flat angles C4'-P-C4' energy: -47.330 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -29.339 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: 7, replica: 2 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -496.508692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.508692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.508692 (E_RNA) where: Base-Base interactions energy: -311.696 where: short stacking energy: -154.980 Base-Backbone interact. energy: -0.613 local terms energy: -184.199778 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -38.772 flat angles C4'-P-C4' energy: -41.184 flat angles P-C4'-P energy: -31.167 tors. eta vs tors. theta energy: -35.647 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: 8, replica: 7 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -445.390719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.390719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.390719 (E_RNA) where: Base-Base interactions energy: -274.509 where: short stacking energy: -127.678 Base-Backbone interact. energy: 3.939 local terms energy: -174.820353 where: bonds (distance) C4'-P energy: -37.731 bonds (distance) P-C4' energy: -50.105 flat angles C4'-P-C4' energy: -40.878 flat angles P-C4'-P energy: -20.686 tors. eta vs tors. theta energy: -25.420 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: 9, replica: 1 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -272.032242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.032242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.032242 (E_RNA) where: Base-Base interactions energy: -133.121 where: short stacking energy: -74.442 Base-Backbone interact. energy: -1.543 local terms energy: -137.368043 where: bonds (distance) C4'-P energy: -42.344 bonds (distance) P-C4' energy: -33.779 flat angles C4'-P-C4' energy: -39.116 flat angles P-C4'-P energy: -19.856 tors. eta vs tors. theta energy: -2.274 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: 10, replica: 5 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -277.494793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.494793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.494793 (E_RNA) where: Base-Base interactions energy: -124.291 where: short stacking energy: -73.733 Base-Backbone interact. energy: -0.825 local terms energy: -152.379025 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -41.616 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -26.081 tors. eta vs tors. theta energy: -8.324 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: 1, replica: 6 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -733.881933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.881933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.881933 (E_RNA) where: Base-Base interactions energy: -499.618 where: short stacking energy: -219.358 Base-Backbone interact. energy: -1.018 local terms energy: -233.246705 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -48.992 flat angles P-C4'-P energy: -35.093 tors. eta vs tors. theta energy: -55.732 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: 10 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -728.979503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.979503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.979503 (E_RNA) where: Base-Base interactions energy: -480.533 where: short stacking energy: -217.592 Base-Backbone interact. energy: -0.219 local terms energy: -248.227757 where: bonds (distance) C4'-P energy: -54.034 bonds (distance) P-C4' energy: -44.686 flat angles C4'-P-C4' energy: -51.809 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -68.089 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: 3, replica: 9 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -693.464453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.464453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.464453 (E_RNA) where: Base-Base interactions energy: -471.598 where: short stacking energy: -192.601 Base-Backbone interact. energy: 1.436 local terms energy: -223.302849 where: bonds (distance) C4'-P energy: -37.801 bonds (distance) P-C4' energy: -47.865 flat angles C4'-P-C4' energy: -54.361 flat angles P-C4'-P energy: -32.318 tors. eta vs tors. theta energy: -50.957 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: 3 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -718.659215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.659215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.659215 (E_RNA) where: Base-Base interactions energy: -488.477 where: short stacking energy: -215.023 Base-Backbone interact. energy: -1.420 local terms energy: -228.762485 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -43.084 flat angles C4'-P-C4' energy: -44.063 flat angles P-C4'-P energy: -27.820 tors. eta vs tors. theta energy: -71.758 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: 110 Temperature: 1.100000 Total energy: -618.290707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.290707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.290707 (E_RNA) where: Base-Base interactions energy: -419.662 where: short stacking energy: -174.751 Base-Backbone interact. energy: -1.024 local terms energy: -197.604771 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -41.185 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -26.646 tors. eta vs tors. theta energy: -47.459 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: 8 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -523.278459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.278459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.278459 (E_RNA) where: Base-Base interactions energy: -345.125 where: short stacking energy: -161.220 Base-Backbone interact. energy: -1.132 local terms energy: -177.021596 where: bonds (distance) C4'-P energy: -34.615 bonds (distance) P-C4' energy: -36.689 flat angles C4'-P-C4' energy: -44.528 flat angles P-C4'-P energy: -23.349 tors. eta vs tors. theta energy: -37.841 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: 7, replica: 2 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -581.128203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.128203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.128203 (E_RNA) where: Base-Base interactions energy: -393.448 where: short stacking energy: -173.098 Base-Backbone interact. energy: -0.336 local terms energy: -187.344553 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -30.395 flat angles C4'-P-C4' energy: -46.081 flat angles P-C4'-P energy: -21.971 tors. eta vs tors. theta energy: -44.723 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: 7 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -419.106617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.106617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.106617 (E_RNA) where: Base-Base interactions energy: -252.250 where: short stacking energy: -121.991 Base-Backbone interact. energy: -0.750 local terms energy: -166.106586 where: bonds (distance) C4'-P energy: -39.958 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -41.455 flat angles P-C4'-P energy: -21.190 tors. eta vs tors. theta energy: -19.525 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: 5 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -299.258277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.258277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.258277 (E_RNA) where: Base-Base interactions energy: -144.195 where: short stacking energy: -88.963 Base-Backbone interact. energy: 0.394 local terms energy: -155.457632 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -44.831 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -18.208 tors. eta vs tors. theta energy: -19.861 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: 1 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -255.140170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.140170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.140170 (E_RNA) where: Base-Base interactions energy: -120.734 where: short stacking energy: -65.047 Base-Backbone interact. energy: 3.486 local terms energy: -137.892210 where: bonds (distance) C4'-P energy: -36.550 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -36.141 flat angles P-C4'-P energy: -22.694 tors. eta vs tors. theta energy: -4.400 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: 1, replica: 6 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -751.600413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.600413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.600413 (E_RNA) where: Base-Base interactions energy: -510.173 where: short stacking energy: -216.670 Base-Backbone interact. energy: -1.929 local terms energy: -239.498492 where: bonds (distance) C4'-P energy: -46.561 bonds (distance) P-C4' energy: -51.186 flat angles C4'-P-C4' energy: -51.297 flat angles P-C4'-P energy: -29.923 tors. eta vs tors. theta energy: -60.532 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: 10 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -729.843259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.843259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.843259 (E_RNA) where: Base-Base interactions energy: -499.745 where: short stacking energy: -217.015 Base-Backbone interact. energy: -1.716 local terms energy: -228.382713 where: bonds (distance) C4'-P energy: -41.741 bonds (distance) P-C4' energy: -41.499 flat angles C4'-P-C4' energy: -43.625 flat angles P-C4'-P energy: -31.330 tors. eta vs tors. theta energy: -70.187 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: 9 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -681.020264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.020264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.020264 (E_RNA) where: Base-Base interactions energy: -461.396 where: short stacking energy: -191.259 Base-Backbone interact. energy: -0.413 local terms energy: -219.211856 where: bonds (distance) C4'-P energy: -42.260 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -47.420 flat angles P-C4'-P energy: -27.783 tors. eta vs tors. theta energy: -54.151 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: 4, replica: 3 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -718.547208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.547208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.547208 (E_RNA) where: Base-Base interactions energy: -498.019 where: short stacking energy: -203.887 Base-Backbone interact. energy: -0.845 local terms energy: -219.683344 where: bonds (distance) C4'-P energy: -43.703 bonds (distance) P-C4' energy: -44.553 flat angles C4'-P-C4' energy: -48.634 flat angles P-C4'-P energy: -21.704 tors. eta vs tors. theta energy: -61.089 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: 5, replica: 4 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -622.312176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.312176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.312176 (E_RNA) where: Base-Base interactions energy: -414.593 where: short stacking energy: -179.900 Base-Backbone interact. energy: 1.106 local terms energy: -208.825048 where: bonds (distance) C4'-P energy: -46.511 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -47.436 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -51.599 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: 6, replica: 2 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -611.670784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.670784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.670784 (E_RNA) where: Base-Base interactions energy: -419.580 where: short stacking energy: -180.206 Base-Backbone interact. energy: -0.651 local terms energy: -191.439776 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.929 flat angles C4'-P-C4' energy: -45.409 flat angles P-C4'-P energy: -25.960 tors. eta vs tors. theta energy: -38.192 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: 8 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -483.500937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.500937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.500937 (E_RNA) where: Base-Base interactions energy: -317.794 where: short stacking energy: -141.229 Base-Backbone interact. energy: -1.001 local terms energy: -164.705360 where: bonds (distance) C4'-P energy: -30.309 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -36.707 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -27.959 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: 7 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -391.891316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.891316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.891316 (E_RNA) where: Base-Base interactions energy: -234.083 where: short stacking energy: -123.984 Base-Backbone interact. energy: -1.004 local terms energy: -156.804019 where: bonds (distance) C4'-P energy: -34.924 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -21.465 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: 9, replica: 5 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -281.080719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.080719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.080719 (E_RNA) where: Base-Base interactions energy: -138.895 where: short stacking energy: -79.815 Base-Backbone interact. energy: -1.506 local terms energy: -140.680266 where: bonds (distance) C4'-P energy: -45.518 bonds (distance) P-C4' energy: -41.800 flat angles C4'-P-C4' energy: -33.951 flat angles P-C4'-P energy: -18.256 tors. eta vs tors. theta energy: -1.156 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: 10, replica: 1 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -262.249598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.249598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.249598 (E_RNA) where: Base-Base interactions energy: -132.416 where: short stacking energy: -92.892 Base-Backbone interact. energy: -0.429 local terms energy: -129.404389 where: bonds (distance) C4'-P energy: -32.978 bonds (distance) P-C4' energy: -35.969 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -5.707 tors. eta vs tors. theta energy: -13.033 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: 1, replica: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -755.310692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.310692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.310692 (E_RNA) where: Base-Base interactions energy: -500.871 where: short stacking energy: -227.000 Base-Backbone interact. energy: -0.198 local terms energy: -254.241162 where: bonds (distance) C4'-P energy: -53.025 bonds (distance) P-C4' energy: -48.936 flat angles C4'-P-C4' energy: -47.536 flat angles P-C4'-P energy: -37.558 tors. eta vs tors. theta energy: -67.185 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: 2, replica: 6 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -749.937461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.937461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.937461 (E_RNA) where: Base-Base interactions energy: -497.388 where: short stacking energy: -220.767 Base-Backbone interact. energy: 0.007 local terms energy: -252.556446 where: bonds (distance) C4'-P energy: -48.932 bonds (distance) P-C4' energy: -49.449 flat angles C4'-P-C4' energy: -54.833 flat angles P-C4'-P energy: -31.787 tors. eta vs tors. theta energy: -67.556 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: 3, replica: 3 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -765.393477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.393477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.393477 (E_RNA) where: Base-Base interactions energy: -523.119 where: short stacking energy: -226.748 Base-Backbone interact. energy: -0.275 local terms energy: -241.999747 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -40.666 flat angles C4'-P-C4' energy: -50.860 flat angles P-C4'-P energy: -39.874 tors. eta vs tors. theta energy: -71.010 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: 4, replica: 9 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -675.932553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.932553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.932553 (E_RNA) where: Base-Base interactions energy: -461.955 where: short stacking energy: -184.880 Base-Backbone interact. energy: -1.466 local terms energy: -212.512324 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -44.721 flat angles C4'-P-C4' energy: -37.246 flat angles P-C4'-P energy: -27.323 tors. eta vs tors. theta energy: -59.697 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: 2 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -610.090817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.090817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.090817 (E_RNA) where: Base-Base interactions energy: -411.111 where: short stacking energy: -177.231 Base-Backbone interact. energy: -0.775 local terms energy: -198.204305 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -40.740 flat angles C4'-P-C4' energy: -39.507 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -46.437 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: 6, replica: 4 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -592.190207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.190207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.190207 (E_RNA) where: Base-Base interactions energy: -399.640 where: short stacking energy: -169.234 Base-Backbone interact. energy: -1.262 local terms energy: -191.288608 where: bonds (distance) C4'-P energy: -48.430 bonds (distance) P-C4' energy: -27.613 flat angles C4'-P-C4' energy: -36.320 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -52.632 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: 7, replica: 8 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -490.775855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.775855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.775855 (E_RNA) where: Base-Base interactions energy: -323.170 where: short stacking energy: -140.479 Base-Backbone interact. energy: -0.567 local terms energy: -167.038954 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -34.720 flat angles P-C4'-P energy: -22.135 tors. eta vs tors. theta energy: -28.758 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: 8, replica: 7 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -373.305265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.305265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.305265 (E_RNA) where: Base-Base interactions energy: -224.604 where: short stacking energy: -106.848 Base-Backbone interact. energy: 0.523 local terms energy: -149.224316 where: bonds (distance) C4'-P energy: -41.201 bonds (distance) P-C4' energy: -41.763 flat angles C4'-P-C4' energy: -34.448 flat angles P-C4'-P energy: -20.406 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: 5 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -315.256003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.256003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.256003 (E_RNA) where: Base-Base interactions energy: -160.068 where: short stacking energy: -97.121 Base-Backbone interact. energy: -0.549 local terms energy: -154.639411 where: bonds (distance) C4'-P energy: -32.718 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -28.846 tors. eta vs tors. theta energy: -7.696 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: 112 Temperature: 1.350000 Total energy: -268.451465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.451465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.451465 (E_RNA) where: Base-Base interactions energy: -126.869 where: short stacking energy: -69.732 Base-Backbone interact. energy: 1.421 local terms energy: -143.004019 where: bonds (distance) C4'-P energy: -42.189 bonds (distance) P-C4' energy: -41.255 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -28.932 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: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -743.248571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.248571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.248571 (E_RNA) where: Base-Base interactions energy: -510.549 where: short stacking energy: -235.410 Base-Backbone interact. energy: -0.761 local terms energy: -231.938416 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -39.723 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -66.790 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: 2, replica: 3 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -767.496062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.496062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.496062 (E_RNA) where: Base-Base interactions energy: -522.373 where: short stacking energy: -251.459 Base-Backbone interact. energy: -0.524 local terms energy: -244.598244 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -42.081 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -38.444 tors. eta vs tors. theta energy: -69.270 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: 3, replica: 6 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -704.480603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.480603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.480603 (E_RNA) where: Base-Base interactions energy: -488.145 where: short stacking energy: -201.655 Base-Backbone interact. energy: -0.540 local terms energy: -215.795638 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -37.083 flat angles C4'-P-C4' energy: -51.564 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -56.426 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: 4, replica: 2 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -656.482267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.482267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.482267 (E_RNA) where: Base-Base interactions energy: -441.281 where: short stacking energy: -187.117 Base-Backbone interact. energy: -0.272 local terms energy: -214.928967 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -47.236 flat angles C4'-P-C4' energy: -48.106 flat angles P-C4'-P energy: -30.273 tors. eta vs tors. theta energy: -51.397 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -658.846848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.846848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.846848 (E_RNA) where: Base-Base interactions energy: -448.724 where: short stacking energy: -181.091 Base-Backbone interact. energy: 0.161 local terms energy: -210.284494 where: bonds (distance) C4'-P energy: -47.742 bonds (distance) P-C4' energy: -40.858 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -28.642 tors. eta vs tors. theta energy: -46.873 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: 4 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -588.721324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.721324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.721324 (E_RNA) where: Base-Base interactions energy: -398.473 where: short stacking energy: -168.764 Base-Backbone interact. energy: -0.684 local terms energy: -189.564588 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -36.447 flat angles P-C4'-P energy: -22.577 tors. eta vs tors. theta energy: -48.504 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: 8 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -498.278196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.278196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.278196 (E_RNA) where: Base-Base interactions energy: -338.529 where: short stacking energy: -134.322 Base-Backbone interact. energy: -0.402 local terms energy: -159.346779 where: bonds (distance) C4'-P energy: -34.684 bonds (distance) P-C4' energy: -43.905 flat angles C4'-P-C4' energy: -45.919 flat angles P-C4'-P energy: -18.097 tors. eta vs tors. theta energy: -16.742 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: 5 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -297.507074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.507074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.507074 (E_RNA) where: Base-Base interactions energy: -143.721 where: short stacking energy: -83.060 Base-Backbone interact. energy: -0.595 local terms energy: -153.191318 where: bonds (distance) C4'-P energy: -48.207 bonds (distance) P-C4' energy: -31.603 flat angles C4'-P-C4' energy: -36.538 flat angles P-C4'-P energy: -21.161 tors. eta vs tors. theta energy: -15.683 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: 7 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -329.073672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.073672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.073672 (E_RNA) where: Base-Base interactions energy: -190.553 where: short stacking energy: -102.056 Base-Backbone interact. energy: -1.208 local terms energy: -137.312920 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -30.878 flat angles C4'-P-C4' energy: -43.096 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -5.877 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: 10, replica: 1 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -250.404587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.404587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.404587 (E_RNA) where: Base-Base interactions energy: -109.819 where: short stacking energy: -62.270 Base-Backbone interact. energy: -1.571 local terms energy: -139.015117 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -35.181 flat angles C4'-P-C4' energy: -35.336 flat angles P-C4'-P energy: -29.651 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: 1, replica: 3 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -784.936402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.936402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.936402 (E_RNA) where: Base-Base interactions energy: -536.401 where: short stacking energy: -224.761 Base-Backbone interact. energy: 0.910 local terms energy: -249.445432 where: bonds (distance) C4'-P energy: -46.181 bonds (distance) P-C4' energy: -48.329 flat angles C4'-P-C4' energy: -52.024 flat angles P-C4'-P energy: -34.531 tors. eta vs tors. theta energy: -68.381 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: 2, replica: 10 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -746.232296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.232296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.232296 (E_RNA) where: Base-Base interactions energy: -509.465 where: short stacking energy: -221.151 Base-Backbone interact. energy: -0.817 local terms energy: -235.951042 where: bonds (distance) C4'-P energy: -38.644 bonds (distance) P-C4' energy: -52.179 flat angles C4'-P-C4' energy: -51.623 flat angles P-C4'-P energy: -29.917 tors. eta vs tors. theta energy: -63.587 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: 3, replica: 6 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -698.183912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.183912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.183912 (E_RNA) where: Base-Base interactions energy: -467.503 where: short stacking energy: -213.651 Base-Backbone interact. energy: -1.412 local terms energy: -229.268844 where: bonds (distance) C4'-P energy: -42.323 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -54.612 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: 4, replica: 2 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -660.123456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.123456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.123456 (E_RNA) where: Base-Base interactions energy: -429.495 where: short stacking energy: -199.727 Base-Backbone interact. energy: -1.039 local terms energy: -229.590327 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -49.883 flat angles C4'-P-C4' energy: -47.370 flat angles P-C4'-P energy: -31.346 tors. eta vs tors. theta energy: -59.714 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: 114 Temperature: 1.100000 Total energy: -650.750864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.750864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.750864 (E_RNA) where: Base-Base interactions energy: -446.062 where: short stacking energy: -195.796 Base-Backbone interact. energy: 2.607 local terms energy: -207.295705 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -41.639 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -26.540 tors. eta vs tors. theta energy: -45.746 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: 4 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -611.038218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.038218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.038218 (E_RNA) where: Base-Base interactions energy: -398.719 where: short stacking energy: -183.446 Base-Backbone interact. energy: 3.022 local terms energy: -215.341269 where: bonds (distance) C4'-P energy: -40.943 bonds (distance) P-C4' energy: -47.661 flat angles C4'-P-C4' energy: -47.962 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -52.884 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: 8 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -505.806415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.806415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.806415 (E_RNA) where: Base-Base interactions energy: -337.037 where: short stacking energy: -138.424 Base-Backbone interact. energy: -0.648 local terms energy: -168.121780 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -42.189 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -22.772 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: 8, replica: 5 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -290.544980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.544980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.544980 (E_RNA) where: Base-Base interactions energy: -138.797 where: short stacking energy: -75.622 Base-Backbone interact. energy: -0.844 local terms energy: -150.902997 where: bonds (distance) C4'-P energy: -45.464 bonds (distance) P-C4' energy: -41.505 flat angles C4'-P-C4' energy: -42.813 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: 1.930 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: 9, replica: 7 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -322.543568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.543568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.543568 (E_RNA) where: Base-Base interactions energy: -188.025 where: short stacking energy: -83.081 Base-Backbone interact. energy: -1.818 local terms energy: -132.700549 where: bonds (distance) C4'-P energy: -29.998 bonds (distance) P-C4' energy: -36.454 flat angles C4'-P-C4' energy: -29.251 flat angles P-C4'-P energy: -22.474 tors. eta vs tors. theta energy: -14.524 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: 114 Temperature: 1.350000 Total energy: -273.178548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.178548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.178548 (E_RNA) where: Base-Base interactions energy: -172.034 where: short stacking energy: -84.675 Base-Backbone interact. energy: -0.487 local terms energy: -100.656874 where: bonds (distance) C4'-P energy: -21.920 bonds (distance) P-C4' energy: -36.951 flat angles C4'-P-C4' energy: -31.776 flat angles P-C4'-P energy: -14.438 tors. eta vs tors. theta energy: 4.428 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: 1, replica: 3 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -779.219386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.219386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.219386 (E_RNA) where: Base-Base interactions energy: -529.510 where: short stacking energy: -230.708 Base-Backbone interact. energy: -1.283 local terms energy: -248.426922 where: bonds (distance) C4'-P energy: -42.938 bonds (distance) P-C4' energy: -42.653 flat angles C4'-P-C4' energy: -53.509 flat angles P-C4'-P energy: -36.730 tors. eta vs tors. theta energy: -72.596 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: 2, replica: 10 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -745.213004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.213004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.213004 (E_RNA) where: Base-Base interactions energy: -508.525 where: short stacking energy: -224.834 Base-Backbone interact. energy: -0.185 local terms energy: -236.503582 where: bonds (distance) C4'-P energy: -37.209 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -38.062 tors. eta vs tors. theta energy: -71.823 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: 3, replica: 6 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -699.799388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.799388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.799388 (E_RNA) where: Base-Base interactions energy: -478.374 where: short stacking energy: -200.835 Base-Backbone interact. energy: 1.658 local terms energy: -223.083914 where: bonds (distance) C4'-P energy: -43.353 bonds (distance) P-C4' energy: -45.288 flat angles C4'-P-C4' energy: -50.314 flat angles P-C4'-P energy: -33.615 tors. eta vs tors. theta energy: -50.514 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: 4, replica: 2 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -659.658688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.658688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.658688 (E_RNA) where: Base-Base interactions energy: -440.936 where: short stacking energy: -211.779 Base-Backbone interact. energy: -0.987 local terms energy: -217.736041 where: bonds (distance) C4'-P energy: -34.763 bonds (distance) P-C4' energy: -40.732 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -62.876 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: 5, replica: 9 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -647.959423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.959423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.959423 (E_RNA) where: Base-Base interactions energy: -444.115 where: short stacking energy: -179.890 Base-Backbone interact. energy: -0.192 local terms energy: -203.652384 where: bonds (distance) C4'-P energy: -38.196 bonds (distance) P-C4' energy: -43.406 flat angles C4'-P-C4' energy: -43.493 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -46.962 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: 6, replica: 4 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -597.970620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.970620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.970620 (E_RNA) where: Base-Base interactions energy: -401.168 where: short stacking energy: -182.587 Base-Backbone interact. energy: 0.012 local terms energy: -196.814098 where: bonds (distance) C4'-P energy: -37.240 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -45.040 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: -44.371 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: 7, replica: 8 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -494.087157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.087157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.087157 (E_RNA) where: Base-Base interactions energy: -326.109 where: short stacking energy: -138.531 Base-Backbone interact. energy: -0.176 local terms energy: -167.802123 where: bonds (distance) C4'-P energy: -31.771 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -34.493 flat angles P-C4'-P energy: -26.181 tors. eta vs tors. theta energy: -27.535 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: 8, replica: 7 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -346.541236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.541236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.541236 (E_RNA) where: Base-Base interactions energy: -195.172 where: short stacking energy: -109.104 Base-Backbone interact. energy: 1.463 local terms energy: -152.831815 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -37.468 flat angles C4'-P-C4' energy: -33.311 flat angles P-C4'-P energy: -20.731 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: 9, replica: 5 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -298.747674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.747674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.747674 (E_RNA) where: Base-Base interactions energy: -168.395 where: short stacking energy: -92.289 Base-Backbone interact. energy: -0.223 local terms energy: -130.129618 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -39.170 flat angles C4'-P-C4' energy: -40.197 flat angles P-C4'-P energy: -20.565 tors. eta vs tors. theta energy: 5.172 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: 10, replica: 1 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -261.595776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.595776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.595776 (E_RNA) where: Base-Base interactions energy: -123.046 where: short stacking energy: -74.678 Base-Backbone interact. energy: -0.782 local terms energy: -137.767084 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -37.164 flat angles C4'-P-C4' energy: -23.766 flat angles P-C4'-P energy: -21.304 tors. eta vs tors. theta energy: -16.868 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: 3 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -784.571905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.571905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.571905 (E_RNA) where: Base-Base interactions energy: -532.534 where: short stacking energy: -244.115 Base-Backbone interact. energy: -0.518 local terms energy: -251.519111 where: bonds (distance) C4'-P energy: -46.896 bonds (distance) P-C4' energy: -39.935 flat angles C4'-P-C4' energy: -55.819 flat angles P-C4'-P energy: -38.699 tors. eta vs tors. theta energy: -70.170 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -735.619486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.619486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.619486 (E_RNA) where: Base-Base interactions energy: -493.738 where: short stacking energy: -227.353 Base-Backbone interact. energy: -0.041 local terms energy: -241.840341 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -49.854 flat angles P-C4'-P energy: -33.792 tors. eta vs tors. theta energy: -67.941 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: 6 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -691.295959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.295959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.295959 (E_RNA) where: Base-Base interactions energy: -462.495 where: short stacking energy: -198.665 Base-Backbone interact. energy: 0.378 local terms energy: -229.179090 where: bonds (distance) C4'-P energy: -45.078 bonds (distance) P-C4' energy: -51.174 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -54.581 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: 2 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -658.274175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.274175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.274175 (E_RNA) where: Base-Base interactions energy: -444.762 where: short stacking energy: -200.692 Base-Backbone interact. energy: -1.341 local terms energy: -212.171698 where: bonds (distance) C4'-P energy: -33.886 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -49.683 flat angles P-C4'-P energy: -27.420 tors. eta vs tors. theta energy: -62.283 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: 5, replica: 9 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -673.193383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.193383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.193383 (E_RNA) where: Base-Base interactions energy: -450.778 where: short stacking energy: -180.295 Base-Backbone interact. energy: -0.817 local terms energy: -221.598220 where: bonds (distance) C4'-P energy: -48.838 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -48.300 flat angles P-C4'-P energy: -33.579 tors. eta vs tors. theta energy: -52.142 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: 6, replica: 4 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -583.753212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.753212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.753212 (E_RNA) where: Base-Base interactions energy: -374.246 where: short stacking energy: -168.837 Base-Backbone interact. energy: -0.594 local terms energy: -208.913283 where: bonds (distance) C4'-P energy: -42.491 bonds (distance) P-C4' energy: -49.442 flat angles C4'-P-C4' energy: -40.005 flat angles P-C4'-P energy: -23.982 tors. eta vs tors. theta energy: -52.993 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: 8 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -499.247822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.247822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.247822 (E_RNA) where: Base-Base interactions energy: -334.115 where: short stacking energy: -137.347 Base-Backbone interact. energy: -1.911 local terms energy: -163.221996 where: bonds (distance) C4'-P energy: -35.061 bonds (distance) P-C4' energy: -30.371 flat angles C4'-P-C4' energy: -40.852 flat angles P-C4'-P energy: -26.597 tors. eta vs tors. theta energy: -30.341 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: 7 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -332.632499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.632499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.632499 (E_RNA) where: Base-Base interactions energy: -195.222 where: short stacking energy: -102.908 Base-Backbone interact. energy: -0.476 local terms energy: -136.934675 where: bonds (distance) C4'-P energy: -41.255 bonds (distance) P-C4' energy: -28.658 flat angles C4'-P-C4' energy: -34.682 flat angles P-C4'-P energy: -20.053 tors. eta vs tors. theta energy: -12.286 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: 5 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -283.687078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.687078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.687078 (E_RNA) where: Base-Base interactions energy: -148.132 where: short stacking energy: -87.728 Base-Backbone interact. energy: -1.201 local terms energy: -134.354001 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -26.805 flat angles P-C4'-P energy: -23.484 tors. eta vs tors. theta energy: -0.525 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: 10, replica: 1 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -260.471738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.471738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.471738 (E_RNA) where: Base-Base interactions energy: -117.469 where: short stacking energy: -68.023 Base-Backbone interact. energy: -1.901 local terms energy: -141.101058 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -33.003 flat angles C4'-P-C4' energy: -38.564 flat angles P-C4'-P energy: -23.741 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: 1, replica: 3 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -786.611532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.611532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.611532 (E_RNA) where: Base-Base interactions energy: -541.266 where: short stacking energy: -233.659 Base-Backbone interact. energy: -0.734 local terms energy: -244.611843 where: bonds (distance) C4'-P energy: -44.033 bonds (distance) P-C4' energy: -43.174 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -73.528 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: 2, replica: 10 ===================================== Write number: 117 Temperature: 0.950000 Total energy: -727.189672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.189672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.189672 (E_RNA) where: Base-Base interactions energy: -495.426 where: short stacking energy: -213.594 Base-Backbone interact. energy: -0.205 local terms energy: -231.558811 where: bonds (distance) C4'-P energy: -42.028 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -56.556 flat angles P-C4'-P energy: -28.611 tors. eta vs tors. theta energy: -64.201 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: 3, replica: 6 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -705.549299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.549299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.549299 (E_RNA) where: Base-Base interactions energy: -475.400 where: short stacking energy: -195.353 Base-Backbone interact. energy: 1.461 local terms energy: -231.610430 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -50.255 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -36.222 tors. eta vs tors. theta energy: -57.731 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: 4, replica: 2 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -673.039196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.039196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.039196 (E_RNA) where: Base-Base interactions energy: -435.638 where: short stacking energy: -202.611 Base-Backbone interact. energy: -0.045 local terms energy: -237.356254 where: bonds (distance) C4'-P energy: -43.860 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -52.892 flat angles P-C4'-P energy: -36.951 tors. eta vs tors. theta energy: -58.011 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: 5, replica: 9 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -658.416475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.416475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.416475 (E_RNA) where: Base-Base interactions energy: -456.430 where: short stacking energy: -181.962 Base-Backbone interact. energy: -1.433 local terms energy: -200.553902 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -31.285 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -51.625 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: 6, replica: 4 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -580.248520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.248520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.248520 (E_RNA) where: Base-Base interactions energy: -392.431 where: short stacking energy: -170.492 Base-Backbone interact. energy: -1.092 local terms energy: -186.725400 where: bonds (distance) C4'-P energy: -34.449 bonds (distance) P-C4' energy: -32.682 flat angles C4'-P-C4' energy: -47.147 flat angles P-C4'-P energy: -27.044 tors. eta vs tors. theta energy: -45.404 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: 7, replica: 8 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -491.537605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.537605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.537605 (E_RNA) where: Base-Base interactions energy: -323.641 where: short stacking energy: -143.713 Base-Backbone interact. energy: -0.583 local terms energy: -167.313230 where: bonds (distance) C4'-P energy: -39.493 bonds (distance) P-C4' energy: -47.936 flat angles C4'-P-C4' energy: -32.813 flat angles P-C4'-P energy: -22.336 tors. eta vs tors. theta energy: -24.737 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: 5 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -344.541773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.541773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.541773 (E_RNA) where: Base-Base interactions energy: -187.727 where: short stacking energy: -106.187 Base-Backbone interact. energy: -0.451 local terms energy: -156.363801 where: bonds (distance) C4'-P energy: -35.066 bonds (distance) P-C4' energy: -40.019 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -20.447 tors. eta vs tors. theta energy: -16.060 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: 117 Temperature: 1.300000 Total energy: -281.019757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.019757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.019757 (E_RNA) where: Base-Base interactions energy: -145.075 where: short stacking energy: -106.574 Base-Backbone interact. energy: -0.719 local terms energy: -135.226056 where: bonds (distance) C4'-P energy: -26.688 bonds (distance) P-C4' energy: -31.060 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -11.080 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: 1 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -264.563931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.563931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.563931 (E_RNA) where: Base-Base interactions energy: -134.521 where: short stacking energy: -74.817 Base-Backbone interact. energy: -0.178 local terms energy: -129.865466 where: bonds (distance) C4'-P energy: -41.491 bonds (distance) P-C4' energy: -45.659 flat angles C4'-P-C4' energy: -22.505 flat angles P-C4'-P energy: -10.190 tors. eta vs tors. theta energy: -10.020 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: 3 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -796.894917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.894917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.894917 (E_RNA) where: Base-Base interactions energy: -555.924 where: short stacking energy: -233.504 Base-Backbone interact. energy: -1.703 local terms energy: -239.267899 where: bonds (distance) C4'-P energy: -46.614 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -39.606 tors. eta vs tors. theta energy: -64.853 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: 2, replica: 10 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -734.518361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.518361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.518361 (E_RNA) where: Base-Base interactions energy: -504.012 where: short stacking energy: -224.943 Base-Backbone interact. energy: -0.528 local terms energy: -229.978655 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -53.525 flat angles P-C4'-P energy: -30.197 tors. eta vs tors. theta energy: -67.945 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: 3, replica: 6 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -700.529867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.529867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.529867 (E_RNA) where: Base-Base interactions energy: -481.614 where: short stacking energy: -205.496 Base-Backbone interact. energy: -1.068 local terms energy: -217.847758 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -43.092 flat angles C4'-P-C4' energy: -46.863 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -50.701 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: 4, replica: 2 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -656.728594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.728594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.728594 (E_RNA) where: Base-Base interactions energy: -428.083 where: short stacking energy: -202.951 Base-Backbone interact. energy: -0.216 local terms energy: -228.428907 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -42.358 flat angles C4'-P-C4' energy: -50.191 flat angles P-C4'-P energy: -34.571 tors. eta vs tors. theta energy: -58.595 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: 5, replica: 9 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -657.626869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.626869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.626869 (E_RNA) where: Base-Base interactions energy: -452.890 where: short stacking energy: -183.046 Base-Backbone interact. energy: -0.424 local terms energy: -204.312946 where: bonds (distance) C4'-P energy: -47.292 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -45.787 flat angles P-C4'-P energy: -34.579 tors. eta vs tors. theta energy: -43.715 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: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -612.108239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.108239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.108239 (E_RNA) where: Base-Base interactions energy: -403.641 where: short stacking energy: -165.381 Base-Backbone interact. energy: -0.898 local terms energy: -207.569452 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -49.146 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -53.620 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: 8 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -514.890634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.890634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.890634 (E_RNA) where: Base-Base interactions energy: -342.634 where: short stacking energy: -136.721 Base-Backbone interact. energy: -0.866 local terms energy: -171.391065 where: bonds (distance) C4'-P energy: -38.972 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -26.663 tors. eta vs tors. theta energy: -29.257 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: 5 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -300.111346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.111346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.111346 (E_RNA) where: Base-Base interactions energy: -158.162 where: short stacking energy: -88.014 Base-Backbone interact. energy: -0.861 local terms energy: -141.088455 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -39.652 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -20.444 tors. eta vs tors. theta energy: -7.528 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: 9, replica: 1 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -266.219135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.219135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.219135 (E_RNA) where: Base-Base interactions energy: -129.683 where: short stacking energy: -80.316 Base-Backbone interact. energy: -0.441 local terms energy: -136.095110 where: bonds (distance) C4'-P energy: -39.496 bonds (distance) P-C4' energy: -30.793 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -20.822 tors. eta vs tors. theta energy: 1.514 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: 10, replica: 7 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -253.291984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.291984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.291984 (E_RNA) where: Base-Base interactions energy: -99.958 where: short stacking energy: -62.088 Base-Backbone interact. energy: -1.005 local terms energy: -152.328551 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -43.856 flat angles C4'-P-C4' energy: -44.279 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -0.760 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: 3 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -768.546914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.546914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.546914 (E_RNA) where: Base-Base interactions energy: -530.620 where: short stacking energy: -222.419 Base-Backbone interact. energy: -0.161 local terms energy: -237.765327 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -45.143 flat angles C4'-P-C4' energy: -47.643 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -68.578 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: 2, replica: 6 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -721.232954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.232954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.232954 (E_RNA) where: Base-Base interactions energy: -484.951 where: short stacking energy: -200.114 Base-Backbone interact. energy: -1.404 local terms energy: -234.878129 where: bonds (distance) C4'-P energy: -44.433 bonds (distance) P-C4' energy: -50.988 flat angles C4'-P-C4' energy: -51.039 flat angles P-C4'-P energy: -35.121 tors. eta vs tors. theta energy: -53.297 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: 3, replica: 10 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -714.768896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.768896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.768896 (E_RNA) where: Base-Base interactions energy: -474.951 where: short stacking energy: -210.845 Base-Backbone interact. energy: -0.464 local terms energy: -239.353974 where: bonds (distance) C4'-P energy: -48.380 bonds (distance) P-C4' energy: -45.282 flat angles C4'-P-C4' energy: -49.578 flat angles P-C4'-P energy: -30.103 tors. eta vs tors. theta energy: -66.010 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: 4, replica: 9 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -687.999720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.999720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.999720 (E_RNA) where: Base-Base interactions energy: -475.157 where: short stacking energy: -196.021 Base-Backbone interact. energy: -0.331 local terms energy: -212.511861 where: bonds (distance) C4'-P energy: -38.742 bonds (distance) P-C4' energy: -41.739 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -51.366 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: 2 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -623.649928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.649928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.649928 (E_RNA) where: Base-Base interactions energy: -412.692 where: short stacking energy: -179.027 Base-Backbone interact. energy: 0.346 local terms energy: -211.303454 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -50.011 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: 8 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -510.316261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.316261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.316261 (E_RNA) where: Base-Base interactions energy: -328.392 where: short stacking energy: -136.106 Base-Backbone interact. energy: 0.848 local terms energy: -182.772336 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -19.986 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: 7, replica: 4 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -594.342444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.342444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.342444 (E_RNA) where: Base-Base interactions energy: -400.865 where: short stacking energy: -182.898 Base-Backbone interact. energy: -0.663 local terms energy: -192.815183 where: bonds (distance) C4'-P energy: -31.528 bonds (distance) P-C4' energy: -32.086 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -55.485 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: 5 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -292.386974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.386974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.386974 (E_RNA) where: Base-Base interactions energy: -156.667 where: short stacking energy: -79.024 Base-Backbone interact. energy: -0.098 local terms energy: -135.622122 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -44.382 flat angles C4'-P-C4' energy: -38.864 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: 3.542 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: 9, replica: 1 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -283.259391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.259391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.259391 (E_RNA) where: Base-Base interactions energy: -142.043 where: short stacking energy: -73.817 Base-Backbone interact. energy: 1.161 local terms energy: -142.377425 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -44.937 flat angles C4'-P-C4' energy: -31.715 flat angles P-C4'-P energy: -18.218 tors. eta vs tors. theta energy: -7.193 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: 10, replica: 7 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -205.456076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.456076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.456076 (E_RNA) where: Base-Base interactions energy: -70.333 where: short stacking energy: -62.839 Base-Backbone interact. energy: -0.567 local terms energy: -134.556103 where: bonds (distance) C4'-P energy: -38.035 bonds (distance) P-C4' energy: -36.798 flat angles C4'-P-C4' energy: -29.318 flat angles P-C4'-P energy: -24.465 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: 3 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -788.450747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.450747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.450747 (E_RNA) where: Base-Base interactions energy: -534.953 where: short stacking energy: -227.763 Base-Backbone interact. energy: -0.373 local terms energy: -253.124317 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -51.881 flat angles C4'-P-C4' energy: -51.415 flat angles P-C4'-P energy: -38.501 tors. eta vs tors. theta energy: -69.260 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: 2, replica: 6 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -713.056383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.056383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.056383 (E_RNA) where: Base-Base interactions energy: -476.191 where: short stacking energy: -209.054 Base-Backbone interact. energy: -1.337 local terms energy: -235.528791 where: bonds (distance) C4'-P energy: -45.259 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -47.244 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -58.766 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: 3, replica: 10 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -713.956334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.956334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.956334 (E_RNA) where: Base-Base interactions energy: -483.569 where: short stacking energy: -209.907 Base-Backbone interact. energy: -0.510 local terms energy: -229.876996 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -33.967 flat angles C4'-P-C4' energy: -54.281 flat angles P-C4'-P energy: -29.992 tors. eta vs tors. theta energy: -65.664 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: 4, replica: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -685.616661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.616661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.616661 (E_RNA) where: Base-Base interactions energy: -479.392 where: short stacking energy: -194.707 Base-Backbone interact. energy: -1.628 local terms energy: -204.596416 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -41.057 flat angles P-C4'-P energy: -27.528 tors. eta vs tors. theta energy: -49.727 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: 2 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -621.992260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.992260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.992260 (E_RNA) where: Base-Base interactions energy: -402.884 where: short stacking energy: -174.928 Base-Backbone interact. energy: -0.787 local terms energy: -218.321634 where: bonds (distance) C4'-P energy: -38.464 bonds (distance) P-C4' energy: -50.541 flat angles C4'-P-C4' energy: -40.334 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -55.243 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: 6, replica: 8 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -541.371331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.371331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.371331 (E_RNA) where: Base-Base interactions energy: -365.664 where: short stacking energy: -152.760 Base-Backbone interact. energy: 0.688 local terms energy: -176.394823 where: bonds (distance) C4'-P energy: -45.118 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -25.749 tors. eta vs tors. theta energy: -22.935 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: 7, replica: 4 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -584.040135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.040135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.040135 (E_RNA) where: Base-Base interactions energy: -383.482 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.684 local terms energy: -199.874747 where: bonds (distance) C4'-P energy: -44.804 bonds (distance) P-C4' energy: -43.544 flat angles C4'-P-C4' energy: -39.432 flat angles P-C4'-P energy: -16.379 tors. eta vs tors. theta energy: -55.716 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: 5 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -338.463039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.463039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.463039 (E_RNA) where: Base-Base interactions energy: -176.162 where: short stacking energy: -97.480 Base-Backbone interact. energy: -0.176 local terms energy: -162.124987 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -46.971 flat angles C4'-P-C4' energy: -46.127 flat angles P-C4'-P energy: -23.520 tors. eta vs tors. theta energy: -8.664 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: 1 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -265.191044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.191044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.191044 (E_RNA) where: Base-Base interactions energy: -141.320 where: short stacking energy: -74.002 Base-Backbone interact. energy: 3.382 local terms energy: -127.253206 where: bonds (distance) C4'-P energy: -35.786 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -30.050 flat angles P-C4'-P energy: -23.969 tors. eta vs tors. theta energy: 1.826 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: 10, replica: 7 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -214.036807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.036807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.036807 (E_RNA) where: Base-Base interactions energy: -71.724 where: short stacking energy: -57.799 Base-Backbone interact. energy: -1.555 local terms energy: -140.758355 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -26.624 flat angles P-C4'-P energy: -26.518 tors. eta vs tors. theta energy: -5.395 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: 1, replica: 3 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -800.074416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.074416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.074416 (E_RNA) where: Base-Base interactions energy: -535.652 where: short stacking energy: -240.613 Base-Backbone interact. energy: -2.323 local terms energy: -262.099157 where: bonds (distance) C4'-P energy: -47.283 bonds (distance) P-C4' energy: -50.131 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -36.487 tors. eta vs tors. theta energy: -73.909 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -750.933172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.933172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.933172 (E_RNA) where: Base-Base interactions energy: -491.436 where: short stacking energy: -233.403 Base-Backbone interact. energy: -0.467 local terms energy: -259.030393 where: bonds (distance) C4'-P energy: -43.187 bonds (distance) P-C4' energy: -51.278 flat angles C4'-P-C4' energy: -54.721 flat angles P-C4'-P energy: -30.190 tors. eta vs tors. theta energy: -79.654 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: 3, replica: 6 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -711.796883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.796883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.796883 (E_RNA) where: Base-Base interactions energy: -488.873 where: short stacking energy: -205.707 Base-Backbone interact. energy: -0.311 local terms energy: -222.613523 where: bonds (distance) C4'-P energy: -50.368 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -47.513 flat angles P-C4'-P energy: -29.750 tors. eta vs tors. theta energy: -55.383 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: 4, replica: 2 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -684.732710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.732710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.732710 (E_RNA) where: Base-Base interactions energy: -458.553 where: short stacking energy: -208.971 Base-Backbone interact. energy: -1.536 local terms energy: -224.643680 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -42.298 flat angles C4'-P-C4' energy: -46.922 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -64.964 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: 5, replica: 9 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -660.575563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.575563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.575563 (E_RNA) where: Base-Base interactions energy: -458.301 where: short stacking energy: -188.205 Base-Backbone interact. energy: 0.928 local terms energy: -203.202786 where: bonds (distance) C4'-P energy: -36.839 bonds (distance) P-C4' energy: -42.748 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -54.362 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: 6, replica: 4 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -591.793623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.793623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.793623 (E_RNA) where: Base-Base interactions energy: -389.546 where: short stacking energy: -193.254 Base-Backbone interact. energy: -0.503 local terms energy: -201.743874 where: bonds (distance) C4'-P energy: -39.377 bonds (distance) P-C4' energy: -39.956 flat angles C4'-P-C4' energy: -44.355 flat angles P-C4'-P energy: -26.430 tors. eta vs tors. theta energy: -51.626 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: 8 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -502.542782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.542782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.542782 (E_RNA) where: Base-Base interactions energy: -323.199 where: short stacking energy: -137.348 Base-Backbone interact. energy: -0.322 local terms energy: -179.021872 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -47.329 flat angles C4'-P-C4' energy: -42.534 flat angles P-C4'-P energy: -28.391 tors. eta vs tors. theta energy: -21.719 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: 1 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -289.600707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.600707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.600707 (E_RNA) where: Base-Base interactions energy: -148.971 where: short stacking energy: -83.660 Base-Backbone interact. energy: -1.710 local terms energy: -138.919734 where: bonds (distance) C4'-P energy: -31.639 bonds (distance) P-C4' energy: -45.245 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -2.380 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: 9, replica: 5 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -307.553951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.553951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.553951 (E_RNA) where: Base-Base interactions energy: -170.908 where: short stacking energy: -83.138 Base-Backbone interact. energy: -0.769 local terms energy: -135.876536 where: bonds (distance) C4'-P energy: -34.143 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -38.204 flat angles P-C4'-P energy: -25.011 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: 10, replica: 7 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -209.623487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.623487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.623487 (E_RNA) where: Base-Base interactions energy: -72.308 where: short stacking energy: -59.923 Base-Backbone interact. energy: -1.539 local terms energy: -135.777324 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -21.893 tors. eta vs tors. theta energy: 4.606 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: 1, replica: 10 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -764.049201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.049201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.049201 (E_RNA) where: Base-Base interactions energy: -511.364 where: short stacking energy: -241.873 Base-Backbone interact. energy: 2.617 local terms energy: -255.301973 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -49.570 flat angles C4'-P-C4' energy: -45.417 flat angles P-C4'-P energy: -40.271 tors. eta vs tors. theta energy: -73.394 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: 2, replica: 3 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -768.662277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.662277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.662277 (E_RNA) where: Base-Base interactions energy: -524.083 where: short stacking energy: -222.396 Base-Backbone interact. energy: -1.587 local terms energy: -242.993004 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -48.510 flat angles C4'-P-C4' energy: -50.755 flat angles P-C4'-P energy: -29.103 tors. eta vs tors. theta energy: -65.751 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: 6 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -696.570958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.570958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.570958 (E_RNA) where: Base-Base interactions energy: -474.114 where: short stacking energy: -205.450 Base-Backbone interact. energy: -0.851 local terms energy: -221.605744 where: bonds (distance) C4'-P energy: -41.288 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -47.362 flat angles P-C4'-P energy: -32.372 tors. eta vs tors. theta energy: -59.704 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: 4, replica: 2 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -668.707851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.707851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.707851 (E_RNA) where: Base-Base interactions energy: -435.971 where: short stacking energy: -200.289 Base-Backbone interact. energy: 0.257 local terms energy: -232.993714 where: bonds (distance) C4'-P energy: -48.671 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -34.604 tors. eta vs tors. theta energy: -54.274 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: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -580.163547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.163547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.163547 (E_RNA) where: Base-Base interactions energy: -382.352 where: short stacking energy: -175.797 Base-Backbone interact. energy: -0.045 local terms energy: -197.766909 where: bonds (distance) C4'-P energy: -43.787 bonds (distance) P-C4' energy: -38.882 flat angles C4'-P-C4' energy: -33.309 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -49.824 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: 9 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -650.616297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.616297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.616297 (E_RNA) where: Base-Base interactions energy: -436.478 where: short stacking energy: -179.205 Base-Backbone interact. energy: -1.328 local terms energy: -212.810136 where: bonds (distance) C4'-P energy: -47.333 bonds (distance) P-C4' energy: -49.483 flat angles C4'-P-C4' energy: -42.297 flat angles P-C4'-P energy: -26.652 tors. eta vs tors. theta energy: -47.045 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: 7, replica: 8 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -479.565825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.565825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.565825 (E_RNA) where: Base-Base interactions energy: -318.017 where: short stacking energy: -148.526 Base-Backbone interact. energy: -0.798 local terms energy: -160.750089 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -40.018 flat angles C4'-P-C4' energy: -38.789 flat angles P-C4'-P energy: -20.928 tors. eta vs tors. theta energy: -25.879 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: 8, replica: 1 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -290.757139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.757139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.757139 (E_RNA) where: Base-Base interactions energy: -154.324 where: short stacking energy: -72.330 Base-Backbone interact. energy: -1.699 local terms energy: -134.733445 where: bonds (distance) C4'-P energy: -38.301 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -31.322 flat angles P-C4'-P energy: -18.803 tors. eta vs tors. theta energy: 0.744 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: 9, replica: 5 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -279.453333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.453333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.453333 (E_RNA) where: Base-Base interactions energy: -140.319 where: short stacking energy: -72.028 Base-Backbone interact. energy: 0.628 local terms energy: -139.762769 where: bonds (distance) C4'-P energy: -32.549 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -29.897 flat angles P-C4'-P energy: -27.830 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: 122 Temperature: 1.350000 Total energy: -187.850352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.850352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.850352 (E_RNA) where: Base-Base interactions energy: -78.279 where: short stacking energy: -42.862 Base-Backbone interact. energy: -0.838 local terms energy: -108.733209 where: bonds (distance) C4'-P energy: -25.588 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -30.318 flat angles P-C4'-P energy: -17.834 tors. eta vs tors. theta energy: 4.545 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: 1, replica: 10 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -765.073719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.073719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.073719 (E_RNA) where: Base-Base interactions energy: -513.745 where: short stacking energy: -243.933 Base-Backbone interact. energy: 0.103 local terms energy: -251.431530 where: bonds (distance) C4'-P energy: -46.867 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -51.568 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -77.431 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: 3 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -765.490706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.490706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.490706 (E_RNA) where: Base-Base interactions energy: -518.510 where: short stacking energy: -224.580 Base-Backbone interact. energy: 0.030 local terms energy: -247.010412 where: bonds (distance) C4'-P energy: -45.039 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -50.080 flat angles P-C4'-P energy: -33.618 tors. eta vs tors. theta energy: -69.120 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: 3, replica: 6 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -689.081054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.081054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.081054 (E_RNA) where: Base-Base interactions energy: -469.979 where: short stacking energy: -204.737 Base-Backbone interact. energy: -1.212 local terms energy: -217.890064 where: bonds (distance) C4'-P energy: -37.287 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -48.819 flat angles P-C4'-P energy: -30.283 tors. eta vs tors. theta energy: -54.302 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: 4, replica: 2 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -671.233040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.233040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.233040 (E_RNA) where: Base-Base interactions energy: -449.318 where: short stacking energy: -205.765 Base-Backbone interact. energy: -0.014 local terms energy: -221.901462 where: bonds (distance) C4'-P energy: -43.359 bonds (distance) P-C4' energy: -46.401 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -25.961 tors. eta vs tors. theta energy: -58.273 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: 5, replica: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -606.333367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.333367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.333367 (E_RNA) where: Base-Base interactions energy: -390.458 where: short stacking energy: -177.712 Base-Backbone interact. energy: -2.151 local terms energy: -213.724895 where: bonds (distance) C4'-P energy: -30.672 bonds (distance) P-C4' energy: -43.315 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -36.843 tors. eta vs tors. theta energy: -54.842 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: 9 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -632.473447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.473447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.473447 (E_RNA) where: Base-Base interactions energy: -432.217 where: short stacking energy: -183.071 Base-Backbone interact. energy: 2.388 local terms energy: -202.645160 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -25.074 tors. eta vs tors. theta energy: -48.809 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: 8 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -498.459736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.459736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.459736 (E_RNA) where: Base-Base interactions energy: -337.172 where: short stacking energy: -151.638 Base-Backbone interact. energy: -0.465 local terms energy: -160.822215 where: bonds (distance) C4'-P energy: -34.054 bonds (distance) P-C4' energy: -34.952 flat angles C4'-P-C4' energy: -38.091 flat angles P-C4'-P energy: -18.376 tors. eta vs tors. theta energy: -35.349 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: 5 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -310.557550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.557550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.557550 (E_RNA) where: Base-Base interactions energy: -162.475 where: short stacking energy: -99.695 Base-Backbone interact. energy: -1.654 local terms energy: -146.429086 where: bonds (distance) C4'-P energy: -35.080 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -23.634 tors. eta vs tors. theta energy: -9.764 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: 9, replica: 1 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -262.878724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.878724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.878724 (E_RNA) where: Base-Base interactions energy: -125.949 where: short stacking energy: -78.532 Base-Backbone interact. energy: -0.421 local terms energy: -136.508982 where: bonds (distance) C4'-P energy: -26.292 bonds (distance) P-C4' energy: -47.474 flat angles C4'-P-C4' energy: -32.598 flat angles P-C4'-P energy: -14.052 tors. eta vs tors. theta energy: -16.094 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: 7 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -220.099111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.099111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.099111 (E_RNA) where: Base-Base interactions energy: -89.909 where: short stacking energy: -84.900 Base-Backbone interact. energy: 2.172 local terms energy: -132.361622 where: bonds (distance) C4'-P energy: -37.917 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -34.552 flat angles P-C4'-P energy: -15.513 tors. eta vs tors. theta energy: -5.770 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: 3 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -764.769574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.769574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.769574 (E_RNA) where: Base-Base interactions energy: -524.254 where: short stacking energy: -228.202 Base-Backbone interact. energy: -0.594 local terms energy: -239.921735 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -48.761 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -31.252 tors. eta vs tors. theta energy: -66.119 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: 10 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -746.265147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.265147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.265147 (E_RNA) where: Base-Base interactions energy: -493.258 where: short stacking energy: -228.332 Base-Backbone interact. energy: -0.292 local terms energy: -252.715693 where: bonds (distance) C4'-P energy: -44.287 bonds (distance) P-C4' energy: -46.962 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -33.542 tors. eta vs tors. theta energy: -75.452 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: 2 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -693.707284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.707284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.707284 (E_RNA) where: Base-Base interactions energy: -485.744 where: short stacking energy: -215.083 Base-Backbone interact. energy: 2.505 local terms energy: -210.468112 where: bonds (distance) C4'-P energy: -40.184 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -47.045 flat angles P-C4'-P energy: -28.474 tors. eta vs tors. theta energy: -56.032 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: 4, replica: 6 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -679.332610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.332610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.332610 (E_RNA) where: Base-Base interactions energy: -446.276 where: short stacking energy: -192.039 Base-Backbone interact. energy: -0.277 local terms energy: -232.780430 where: bonds (distance) C4'-P energy: -52.302 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -47.095 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -54.047 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: 9 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -694.261743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.261743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.261743 (E_RNA) where: Base-Base interactions energy: -478.071 where: short stacking energy: -189.413 Base-Backbone interact. energy: -0.596 local terms energy: -215.594822 where: bonds (distance) C4'-P energy: -40.541 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -47.307 flat angles P-C4'-P energy: -28.459 tors. eta vs tors. theta energy: -50.841 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: 6, replica: 4 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -582.114336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.114336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.114336 (E_RNA) where: Base-Base interactions energy: -372.526 where: short stacking energy: -170.520 Base-Backbone interact. energy: -0.787 local terms energy: -208.800842 where: bonds (distance) C4'-P energy: -45.833 bonds (distance) P-C4' energy: -35.546 flat angles C4'-P-C4' energy: -47.816 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -45.786 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: 8 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -477.335795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.335795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.335795 (E_RNA) where: Base-Base interactions energy: -291.320 where: short stacking energy: -136.689 Base-Backbone interact. energy: -0.553 local terms energy: -185.463288 where: bonds (distance) C4'-P energy: -36.617 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -46.721 flat angles P-C4'-P energy: -25.760 tors. eta vs tors. theta energy: -31.058 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: 8, replica: 5 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -313.379014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.379014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.379014 (E_RNA) where: Base-Base interactions energy: -171.527 where: short stacking energy: -98.096 Base-Backbone interact. energy: 0.391 local terms energy: -142.242596 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -35.103 flat angles C4'-P-C4' energy: -37.967 flat angles P-C4'-P energy: -22.675 tors. eta vs tors. theta energy: -9.903 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: 9, replica: 7 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -221.460399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.460399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.460399 (E_RNA) where: Base-Base interactions energy: -87.457 where: short stacking energy: -80.178 Base-Backbone interact. energy: -0.841 local terms energy: -133.162466 where: bonds (distance) C4'-P energy: -30.428 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -21.661 tors. eta vs tors. theta energy: -6.738 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: 1 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -264.623158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.623158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.623158 (E_RNA) where: Base-Base interactions energy: -112.859 where: short stacking energy: -71.348 Base-Backbone interact. energy: 0.810 local terms energy: -152.574408 where: bonds (distance) C4'-P energy: -46.959 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -22.751 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: 1, replica: 3 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -773.611190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.611190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.611190 (E_RNA) where: Base-Base interactions energy: -525.666 where: short stacking energy: -223.676 Base-Backbone interact. energy: -1.240 local terms energy: -246.705810 where: bonds (distance) C4'-P energy: -51.663 bonds (distance) P-C4' energy: -43.194 flat angles C4'-P-C4' energy: -50.139 flat angles P-C4'-P energy: -36.415 tors. eta vs tors. theta energy: -65.294 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: 2, replica: 10 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -742.746809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.746809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.746809 (E_RNA) where: Base-Base interactions energy: -508.431 where: short stacking energy: -232.227 Base-Backbone interact. energy: 1.185 local terms energy: -235.501114 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -47.607 flat angles C4'-P-C4' energy: -46.102 flat angles P-C4'-P energy: -37.097 tors. eta vs tors. theta energy: -62.054 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: 3, replica: 2 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -703.405447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.405447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.405447 (E_RNA) where: Base-Base interactions energy: -474.780 where: short stacking energy: -205.497 Base-Backbone interact. energy: -0.570 local terms energy: -228.055477 where: bonds (distance) C4'-P energy: -44.242 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -58.474 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: 4, replica: 6 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -671.491356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.491356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.491356 (E_RNA) where: Base-Base interactions energy: -467.273 where: short stacking energy: -199.702 Base-Backbone interact. energy: -1.259 local terms energy: -202.959026 where: bonds (distance) C4'-P energy: -37.469 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -21.434 tors. eta vs tors. theta energy: -48.688 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: 5, replica: 9 ===================================== Write number: 125 Temperature: 1.100000 Total energy: -668.738904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.738904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.738904 (E_RNA) where: Base-Base interactions energy: -474.760 where: short stacking energy: -190.252 Base-Backbone interact. energy: 0.987 local terms energy: -194.966028 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -37.293 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -29.890 tors. eta vs tors. theta energy: -48.836 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: 4 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -585.821305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.821305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.821305 (E_RNA) where: Base-Base interactions energy: -393.208 where: short stacking energy: -192.591 Base-Backbone interact. energy: 0.433 local terms energy: -193.045923 where: bonds (distance) C4'-P energy: -34.110 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -45.582 flat angles P-C4'-P energy: -27.610 tors. eta vs tors. theta energy: -44.997 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: 8 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -430.855754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.855754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.855754 (E_RNA) where: Base-Base interactions energy: -260.474 where: short stacking energy: -126.050 Base-Backbone interact. energy: 0.104 local terms energy: -170.485585 where: bonds (distance) C4'-P energy: -35.896 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -38.028 flat angles P-C4'-P energy: -25.585 tors. eta vs tors. theta energy: -23.424 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: 8, replica: 5 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -296.771377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.771377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.771377 (E_RNA) where: Base-Base interactions energy: -163.250 where: short stacking energy: -110.429 Base-Backbone interact. energy: -2.646 local terms energy: -130.875793 where: bonds (distance) C4'-P energy: -22.983 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -41.541 flat angles P-C4'-P energy: -14.613 tors. eta vs tors. theta energy: -13.728 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: 9, replica: 7 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -221.750109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.750109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.750109 (E_RNA) where: Base-Base interactions energy: -69.810 where: short stacking energy: -65.923 Base-Backbone interact. energy: -0.222 local terms energy: -151.717599 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -48.589 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -22.952 tors. eta vs tors. theta energy: -1.658 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: 1 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -278.741984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.741984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.741984 (E_RNA) where: Base-Base interactions energy: -151.151 where: short stacking energy: -84.216 Base-Backbone interact. energy: 0.833 local terms energy: -128.423874 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -26.556 flat angles P-C4'-P energy: -28.231 tors. eta vs tors. theta energy: -1.677 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: 126 Temperature: 0.900000 Total energy: -787.806720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.806720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.806720 (E_RNA) where: Base-Base interactions energy: -547.731 where: short stacking energy: -235.650 Base-Backbone interact. energy: -1.196 local terms energy: -238.879836 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -47.267 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -27.715 tors. eta vs tors. theta energy: -65.694 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: 2, replica: 10 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -723.952479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.952479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.952479 (E_RNA) where: Base-Base interactions energy: -487.565 where: short stacking energy: -218.202 Base-Backbone interact. energy: 2.103 local terms energy: -238.490763 where: bonds (distance) C4'-P energy: -41.420 bonds (distance) P-C4' energy: -44.669 flat angles C4'-P-C4' energy: -55.219 flat angles P-C4'-P energy: -30.028 tors. eta vs tors. theta energy: -67.155 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: 3, replica: 2 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -715.904996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.904996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.904996 (E_RNA) where: Base-Base interactions energy: -495.793 where: short stacking energy: -208.138 Base-Backbone interact. energy: -0.788 local terms energy: -219.323378 where: bonds (distance) C4'-P energy: -35.592 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -42.132 flat angles P-C4'-P energy: -36.282 tors. eta vs tors. theta energy: -57.353 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: 4, replica: 6 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -684.473253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.473253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.473253 (E_RNA) where: Base-Base interactions energy: -468.373 where: short stacking energy: -209.627 Base-Backbone interact. energy: -0.594 local terms energy: -215.505308 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -40.798 flat angles P-C4'-P energy: -30.838 tors. eta vs tors. theta energy: -57.371 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: 5, replica: 4 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -599.681727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.681727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.681727 (E_RNA) where: Base-Base interactions energy: -385.178 where: short stacking energy: -159.198 Base-Backbone interact. energy: -1.677 local terms energy: -212.827525 where: bonds (distance) C4'-P energy: -47.752 bonds (distance) P-C4' energy: -44.347 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -31.141 tors. eta vs tors. theta energy: -40.357 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: 6, replica: 9 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -663.512631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.512631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.512631 (E_RNA) where: Base-Base interactions energy: -454.641 where: short stacking energy: -181.095 Base-Backbone interact. energy: 0.109 local terms energy: -208.981066 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -52.288 flat angles P-C4'-P energy: -31.873 tors. eta vs tors. theta energy: -51.217 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: 7, replica: 8 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -414.214706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.214706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.214706 (E_RNA) where: Base-Base interactions energy: -238.295 where: short stacking energy: -125.365 Base-Backbone interact. energy: -0.595 local terms energy: -175.324760 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -34.951 flat angles P-C4'-P energy: -29.762 tors. eta vs tors. theta energy: -20.761 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: 5 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -315.743892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.743892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.743892 (E_RNA) where: Base-Base interactions energy: -150.883 where: short stacking energy: -91.219 Base-Backbone interact. energy: 0.405 local terms energy: -165.266080 where: bonds (distance) C4'-P energy: -36.860 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -38.446 flat angles P-C4'-P energy: -29.026 tors. eta vs tors. theta energy: -11.549 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: 1 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -341.205150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.205150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.205150 (E_RNA) where: Base-Base interactions energy: -191.659 where: short stacking energy: -109.063 Base-Backbone interact. energy: -0.507 local terms energy: -149.039594 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -36.616 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -10.405 tors. eta vs tors. theta energy: -15.544 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: 10, replica: 7 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -207.172448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.172448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.172448 (E_RNA) where: Base-Base interactions energy: -75.495 where: short stacking energy: -71.402 Base-Backbone interact. energy: 2.025 local terms energy: -133.702254 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -39.067 flat angles P-C4'-P energy: -14.110 tors. eta vs tors. theta energy: -0.359 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: 1, replica: 3 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -801.915305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.915305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.915305 (E_RNA) where: Base-Base interactions energy: -571.459 where: short stacking energy: -254.403 Base-Backbone interact. energy: -0.593 local terms energy: -229.863288 where: bonds (distance) C4'-P energy: -45.064 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -24.280 tors. eta vs tors. theta energy: -67.124 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: 10 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -750.387813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.387813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.387813 (E_RNA) where: Base-Base interactions energy: -496.299 where: short stacking energy: -226.629 Base-Backbone interact. energy: -0.471 local terms energy: -253.618080 where: bonds (distance) C4'-P energy: -47.580 bonds (distance) P-C4' energy: -41.258 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -39.080 tors. eta vs tors. theta energy: -71.488 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: 3, replica: 2 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -729.257697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.257697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.257697 (E_RNA) where: Base-Base interactions energy: -507.278 where: short stacking energy: -211.383 Base-Backbone interact. energy: -1.348 local terms energy: -220.631362 where: bonds (distance) C4'-P energy: -44.187 bonds (distance) P-C4' energy: -35.043 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -60.879 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: 4, replica: 6 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -688.849036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.849036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.849036 (E_RNA) where: Base-Base interactions energy: -468.957 where: short stacking energy: -209.636 Base-Backbone interact. energy: 1.792 local terms energy: -221.683912 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -53.983 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: 4 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -607.371189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.371189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.371189 (E_RNA) where: Base-Base interactions energy: -394.697 where: short stacking energy: -179.140 Base-Backbone interact. energy: -2.268 local terms energy: -210.405773 where: bonds (distance) C4'-P energy: -40.795 bonds (distance) P-C4' energy: -47.614 flat angles C4'-P-C4' energy: -39.707 flat angles P-C4'-P energy: -40.292 tors. eta vs tors. theta energy: -41.997 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: 6, replica: 9 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -670.077298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.077298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.077298 (E_RNA) where: Base-Base interactions energy: -452.057 where: short stacking energy: -190.881 Base-Backbone interact. energy: -1.116 local terms energy: -216.903802 where: bonds (distance) C4'-P energy: -41.628 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -54.280 flat angles P-C4'-P energy: -34.075 tors. eta vs tors. theta energy: -48.212 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: 7, replica: 8 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -420.797502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.797502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.797502 (E_RNA) where: Base-Base interactions energy: -250.190 where: short stacking energy: -118.604 Base-Backbone interact. energy: 0.557 local terms energy: -171.164278 where: bonds (distance) C4'-P energy: -46.640 bonds (distance) P-C4' energy: -38.646 flat angles C4'-P-C4' energy: -45.005 flat angles P-C4'-P energy: -21.036 tors. eta vs tors. theta energy: -19.838 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: 1 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -303.426124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.426124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.426124 (E_RNA) where: Base-Base interactions energy: -151.150 where: short stacking energy: -76.276 Base-Backbone interact. energy: -1.830 local terms energy: -150.446138 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -31.546 flat angles P-C4'-P energy: -22.956 tors. eta vs tors. theta energy: -2.134 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: 5 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -306.889541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.889541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.889541 (E_RNA) where: Base-Base interactions energy: -153.506 where: short stacking energy: -97.414 Base-Backbone interact. energy: -1.111 local terms energy: -152.272920 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -33.465 flat angles P-C4'-P energy: -29.480 tors. eta vs tors. theta energy: -10.340 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: 10, replica: 7 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -199.290077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.290077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.290077 (E_RNA) where: Base-Base interactions energy: -75.721 where: short stacking energy: -67.781 Base-Backbone interact. energy: 4.443 local terms energy: -128.011583 where: bonds (distance) C4'-P energy: -34.672 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -34.263 flat angles P-C4'-P energy: -26.192 tors. eta vs tors. theta energy: 0.965 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: 3 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -791.588499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.588499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.588499 (E_RNA) where: Base-Base interactions energy: -544.114 where: short stacking energy: -237.732 Base-Backbone interact. energy: -0.147 local terms energy: -247.327797 where: bonds (distance) C4'-P energy: -43.076 bonds (distance) P-C4' energy: -47.188 flat angles C4'-P-C4' energy: -55.381 flat angles P-C4'-P energy: -32.091 tors. eta vs tors. theta energy: -69.592 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: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -753.899985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.899985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.899985 (E_RNA) where: Base-Base interactions energy: -512.854 where: short stacking energy: -235.996 Base-Backbone interact. energy: -0.023 local terms energy: -241.022334 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -48.116 flat angles C4'-P-C4' energy: -45.104 flat angles P-C4'-P energy: -30.488 tors. eta vs tors. theta energy: -72.562 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: 3, replica: 6 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -699.939080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.939080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.939080 (E_RNA) where: Base-Base interactions energy: -483.141 where: short stacking energy: -209.937 Base-Backbone interact. energy: 3.717 local terms energy: -220.515089 where: bonds (distance) C4'-P energy: -35.009 bonds (distance) P-C4' energy: -45.173 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -37.288 tors. eta vs tors. theta energy: -54.669 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: 128 Temperature: 1.050000 Total energy: -723.786751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.786751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.786751 (E_RNA) where: Base-Base interactions energy: -488.045 where: short stacking energy: -209.424 Base-Backbone interact. energy: -0.601 local terms energy: -235.141227 where: bonds (distance) C4'-P energy: -45.031 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -30.008 tors. eta vs tors. theta energy: -60.384 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: 9 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -658.632341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.632341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.632341 (E_RNA) where: Base-Base interactions energy: -455.860 where: short stacking energy: -173.243 Base-Backbone interact. energy: -2.142 local terms energy: -200.630993 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -38.574 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -44.239 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: 4 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -579.618822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.618822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.618822 (E_RNA) where: Base-Base interactions energy: -402.372 where: short stacking energy: -168.854 Base-Backbone interact. energy: 1.141 local terms energy: -178.388369 where: bonds (distance) C4'-P energy: -30.624 bonds (distance) P-C4' energy: -43.424 flat angles C4'-P-C4' energy: -42.296 flat angles P-C4'-P energy: -15.034 tors. eta vs tors. theta energy: -47.011 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: 8 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -392.045148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.045148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.045148 (E_RNA) where: Base-Base interactions energy: -229.523 where: short stacking energy: -122.767 Base-Backbone interact. energy: -0.441 local terms energy: -162.080804 where: bonds (distance) C4'-P energy: -40.849 bonds (distance) P-C4' energy: -36.524 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -24.886 tors. eta vs tors. theta energy: -17.752 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -326.792316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.792316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.792316 (E_RNA) where: Base-Base interactions energy: -167.382 where: short stacking energy: -115.108 Base-Backbone interact. energy: -0.983 local terms energy: -158.427091 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -35.567 flat angles C4'-P-C4' energy: -45.360 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -23.966 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: 9, replica: 5 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -280.799750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.799750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.799750 (E_RNA) where: Base-Base interactions energy: -151.068 where: short stacking energy: -72.154 Base-Backbone interact. energy: 0.484 local terms energy: -130.215783 where: bonds (distance) C4'-P energy: -33.920 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -37.220 flat angles P-C4'-P energy: -23.396 tors. eta vs tors. theta energy: 4.977 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: 7 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -202.596830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.596830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.596830 (E_RNA) where: Base-Base interactions energy: -80.058 where: short stacking energy: -66.791 Base-Backbone interact. energy: -0.406 local terms energy: -122.132070 where: bonds (distance) C4'-P energy: -40.709 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -24.295 flat angles P-C4'-P energy: -25.174 tors. eta vs tors. theta energy: 1.506 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: 1, replica: 3 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -780.946076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.946076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.946076 (E_RNA) where: Base-Base interactions energy: -537.546 where: short stacking energy: -228.285 Base-Backbone interact. energy: -0.215 local terms energy: -243.184660 where: bonds (distance) C4'-P energy: -46.492 bonds (distance) P-C4' energy: -48.892 flat angles C4'-P-C4' energy: -50.065 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -65.504 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: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -749.920188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.920188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.920188 (E_RNA) where: Base-Base interactions energy: -519.582 where: short stacking energy: -225.171 Base-Backbone interact. energy: 1.004 local terms energy: -231.342827 where: bonds (distance) C4'-P energy: -47.610 bonds (distance) P-C4' energy: -41.277 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.749 tors. eta vs tors. theta energy: -64.011 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: 6 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -725.636269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.636269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.636269 (E_RNA) where: Base-Base interactions energy: -496.725 where: short stacking energy: -208.053 Base-Backbone interact. energy: -0.958 local terms energy: -227.953323 where: bonds (distance) C4'-P energy: -43.869 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -30.315 tors. eta vs tors. theta energy: -58.345 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: 4, replica: 2 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -699.270661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.270661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.270661 (E_RNA) where: Base-Base interactions energy: -473.393 where: short stacking energy: -193.157 Base-Backbone interact. energy: 0.087 local terms energy: -225.964623 where: bonds (distance) C4'-P energy: -40.734 bonds (distance) P-C4' energy: -45.413 flat angles C4'-P-C4' energy: -48.330 flat angles P-C4'-P energy: -32.933 tors. eta vs tors. theta energy: -58.555 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: 9 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -675.788306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.788306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.788306 (E_RNA) where: Base-Base interactions energy: -449.087 where: short stacking energy: -187.358 Base-Backbone interact. energy: -0.552 local terms energy: -226.148900 where: bonds (distance) C4'-P energy: -45.552 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -35.368 tors. eta vs tors. theta energy: -53.096 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: 4 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -594.111369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.111369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.111369 (E_RNA) where: Base-Base interactions energy: -406.592 where: short stacking energy: -195.176 Base-Backbone interact. energy: 1.084 local terms energy: -188.603140 where: bonds (distance) C4'-P energy: -33.446 bonds (distance) P-C4' energy: -38.554 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -44.464 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: 8 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -390.244130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.244130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.244130 (E_RNA) where: Base-Base interactions energy: -218.273 where: short stacking energy: -111.824 Base-Backbone interact. energy: -0.375 local terms energy: -171.596392 where: bonds (distance) C4'-P energy: -41.664 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -41.132 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -21.957 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: 5 ===================================== Write number: 129 Temperature: 1.250000 Total energy: -317.787559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.787559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.787559 (E_RNA) where: Base-Base interactions energy: -172.275 where: short stacking energy: -87.775 Base-Backbone interact. energy: -1.565 local terms energy: -143.947425 where: bonds (distance) C4'-P energy: -39.359 bonds (distance) P-C4' energy: -38.559 flat angles C4'-P-C4' energy: -36.154 flat angles P-C4'-P energy: -21.250 tors. eta vs tors. theta energy: -8.624 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: 9, replica: 1 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -296.907938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.907938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.907938 (E_RNA) where: Base-Base interactions energy: -138.550 where: short stacking energy: -80.233 Base-Backbone interact. energy: -0.996 local terms energy: -157.361457 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -34.417 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -15.487 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: 10, replica: 7 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -197.917923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.917923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.917923 (E_RNA) where: Base-Base interactions energy: -86.826 where: short stacking energy: -71.635 Base-Backbone interact. energy: -0.643 local terms energy: -110.449135 where: bonds (distance) C4'-P energy: -24.169 bonds (distance) P-C4' energy: -40.241 flat angles C4'-P-C4' energy: -34.437 flat angles P-C4'-P energy: -13.695 tors. eta vs tors. theta energy: 2.093 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: 1, replica: 3 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -801.363904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.363904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.363904 (E_RNA) where: Base-Base interactions energy: -554.563 where: short stacking energy: -230.498 Base-Backbone interact. energy: -2.041 local terms energy: -244.759831 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -40.728 flat angles C4'-P-C4' energy: -51.739 flat angles P-C4'-P energy: -39.183 tors. eta vs tors. theta energy: -68.727 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: 2, replica: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -731.030192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.030192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.030192 (E_RNA) where: Base-Base interactions energy: -506.307 where: short stacking energy: -234.614 Base-Backbone interact. energy: -0.562 local terms energy: -224.160647 where: bonds (distance) C4'-P energy: -36.699 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -24.888 tors. eta vs tors. theta energy: -70.446 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: 3, replica: 6 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -730.597342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.597342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.597342 (E_RNA) where: Base-Base interactions energy: -491.596 where: short stacking energy: -212.690 Base-Backbone interact. energy: -0.706 local terms energy: -238.295858 where: bonds (distance) C4'-P energy: -50.915 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -49.343 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -52.774 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: 2 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -719.131603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.131603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.131603 (E_RNA) where: Base-Base interactions energy: -486.081 where: short stacking energy: -198.933 Base-Backbone interact. energy: -0.468 local terms energy: -232.582319 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -49.120 flat angles P-C4'-P energy: -28.815 tors. eta vs tors. theta energy: -67.379 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: 9 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -644.592193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.592193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.592193 (E_RNA) where: Base-Base interactions energy: -441.931 where: short stacking energy: -194.244 Base-Backbone interact. energy: -1.201 local terms energy: -201.460188 where: bonds (distance) C4'-P energy: -45.127 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -43.890 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -45.004 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: 6, replica: 4 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -592.981680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.981680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.981680 (E_RNA) where: Base-Base interactions energy: -393.371 where: short stacking energy: -170.528 Base-Backbone interact. energy: -1.108 local terms energy: -198.502070 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -44.980 flat angles C4'-P-C4' energy: -37.654 flat angles P-C4'-P energy: -31.056 tors. eta vs tors. theta energy: -47.186 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: 8 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -404.873711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.873711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.873711 (E_RNA) where: Base-Base interactions energy: -230.421 where: short stacking energy: -111.250 Base-Backbone interact. energy: -1.523 local terms energy: -172.929678 where: bonds (distance) C4'-P energy: -37.159 bonds (distance) P-C4' energy: -46.519 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -26.132 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: 5 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -328.345177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.345177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.345177 (E_RNA) where: Base-Base interactions energy: -182.867 where: short stacking energy: -85.615 Base-Backbone interact. energy: 2.511 local terms energy: -147.988728 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -37.339 flat angles P-C4'-P energy: -21.044 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: 9, replica: 1 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -280.318223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.318223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.318223 (E_RNA) where: Base-Base interactions energy: -137.752 where: short stacking energy: -91.603 Base-Backbone interact. energy: -0.787 local terms energy: -141.778863 where: bonds (distance) C4'-P energy: -37.014 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -43.763 flat angles P-C4'-P energy: -23.306 tors. eta vs tors. theta energy: -2.480 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: 7 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -211.544972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.544972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.544972 (E_RNA) where: Base-Base interactions energy: -70.971 where: short stacking energy: -61.254 Base-Backbone interact. energy: -0.665 local terms energy: -139.908014 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -41.488 flat angles C4'-P-C4' energy: -31.434 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -4.279 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: 1, replica: 3 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -804.727618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.727618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.727618 (E_RNA) where: Base-Base interactions energy: -550.370 where: short stacking energy: -231.661 Base-Backbone interact. energy: -1.038 local terms energy: -253.319973 where: bonds (distance) C4'-P energy: -46.309 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -40.836 tors. eta vs tors. theta energy: -68.728 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -746.179580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.179580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.179580 (E_RNA) where: Base-Base interactions energy: -495.879 where: short stacking energy: -210.457 Base-Backbone interact. energy: 0.568 local terms energy: -250.869084 where: bonds (distance) C4'-P energy: -52.153 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -53.814 flat angles P-C4'-P energy: -33.721 tors. eta vs tors. theta energy: -63.600 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: 3, replica: 6 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -706.102930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.102930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.102930 (E_RNA) where: Base-Base interactions energy: -466.445 where: short stacking energy: -197.846 Base-Backbone interact. energy: -1.321 local terms energy: -238.336955 where: bonds (distance) C4'-P energy: -50.713 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -37.255 tors. eta vs tors. theta energy: -58.190 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: 131 Temperature: 1.050000 Total energy: -687.978125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.978125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.978125 (E_RNA) where: Base-Base interactions energy: -468.010 where: short stacking energy: -184.658 Base-Backbone interact. energy: -0.418 local terms energy: -219.550223 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -36.173 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -36.062 tors. eta vs tors. theta energy: -59.204 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: 5, replica: 9 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -639.831994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.831994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.831994 (E_RNA) where: Base-Base interactions energy: -428.788 where: short stacking energy: -178.159 Base-Backbone interact. energy: 1.188 local terms energy: -212.231705 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -46.437 flat angles C4'-P-C4' energy: -46.708 flat angles P-C4'-P energy: -27.155 tors. eta vs tors. theta energy: -54.233 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: 6, replica: 4 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -577.712009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.712009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.712009 (E_RNA) where: Base-Base interactions energy: -362.832 where: short stacking energy: -176.531 Base-Backbone interact. energy: -0.277 local terms energy: -214.603784 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -40.675 flat angles C4'-P-C4' energy: -48.642 flat angles P-C4'-P energy: -29.764 tors. eta vs tors. theta energy: -48.247 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: 8 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -391.015512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.015512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.015512 (E_RNA) where: Base-Base interactions energy: -239.846 where: short stacking energy: -119.340 Base-Backbone interact. energy: 1.996 local terms energy: -153.165271 where: bonds (distance) C4'-P energy: -37.126 bonds (distance) P-C4' energy: -32.906 flat angles C4'-P-C4' energy: -43.088 flat angles P-C4'-P energy: -20.195 tors. eta vs tors. theta energy: -19.851 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: 5 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -381.188505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.188505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.188505 (E_RNA) where: Base-Base interactions energy: -219.602 where: short stacking energy: -118.163 Base-Backbone interact. energy: -0.777 local terms energy: -160.809229 where: bonds (distance) C4'-P energy: -37.623 bonds (distance) P-C4' energy: -37.767 flat angles C4'-P-C4' energy: -40.889 flat angles P-C4'-P energy: -25.460 tors. eta vs tors. theta energy: -19.070 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: 1 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -280.555229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.555229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.555229 (E_RNA) where: Base-Base interactions energy: -138.733 where: short stacking energy: -88.265 Base-Backbone interact. energy: -0.697 local terms energy: -141.124677 where: bonds (distance) C4'-P energy: -35.136 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -38.207 flat angles P-C4'-P energy: -22.800 tors. eta vs tors. theta energy: -2.592 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: 10, replica: 7 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -188.062263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.062263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.062263 (E_RNA) where: Base-Base interactions energy: -49.039 where: short stacking energy: -47.615 Base-Backbone interact. energy: -1.448 local terms energy: -137.574667 where: bonds (distance) C4'-P energy: -31.057 bonds (distance) P-C4' energy: -48.793 flat angles C4'-P-C4' energy: -36.713 flat angles P-C4'-P energy: -21.639 tors. eta vs tors. theta energy: 0.626 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: 3 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -808.680918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.680918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.680918 (E_RNA) where: Base-Base interactions energy: -576.280 where: short stacking energy: -243.176 Base-Backbone interact. energy: -1.406 local terms energy: -230.995220 where: bonds (distance) C4'-P energy: -43.521 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -43.745 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -65.434 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: 2, replica: 10 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -731.069015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.069015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.069015 (E_RNA) where: Base-Base interactions energy: -500.079 where: short stacking energy: -210.833 Base-Backbone interact. energy: -0.337 local terms energy: -230.652384 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -51.059 flat angles P-C4'-P energy: -35.655 tors. eta vs tors. theta energy: -60.415 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: 2 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -704.165238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.165238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.165238 (E_RNA) where: Base-Base interactions energy: -470.958 where: short stacking energy: -215.739 Base-Backbone interact. energy: -1.251 local terms energy: -231.956652 where: bonds (distance) C4'-P energy: -40.494 bonds (distance) P-C4' energy: -39.714 flat angles C4'-P-C4' energy: -53.294 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -64.796 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: 6 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -689.504512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.504512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.504512 (E_RNA) where: Base-Base interactions energy: -457.464 where: short stacking energy: -210.722 Base-Backbone interact. energy: -0.477 local terms energy: -231.564050 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -46.537 flat angles C4'-P-C4' energy: -47.578 flat angles P-C4'-P energy: -32.383 tors. eta vs tors. theta energy: -58.333 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: 5, replica: 9 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -652.985984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.985984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.985984 (E_RNA) where: Base-Base interactions energy: -458.778 where: short stacking energy: -174.720 Base-Backbone interact. energy: -0.260 local terms energy: -193.948145 where: bonds (distance) C4'-P energy: -37.367 bonds (distance) P-C4' energy: -41.728 flat angles C4'-P-C4' energy: -46.234 flat angles P-C4'-P energy: -23.251 tors. eta vs tors. theta energy: -45.368 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: 4 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -595.491481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.491481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.491481 (E_RNA) where: Base-Base interactions energy: -389.364 where: short stacking energy: -184.097 Base-Backbone interact. energy: -0.493 local terms energy: -205.634229 where: bonds (distance) C4'-P energy: -40.162 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -27.299 tors. eta vs tors. theta energy: -46.633 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: 5 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -429.731382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.731382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.731382 (E_RNA) where: Base-Base interactions energy: -246.554 where: short stacking energy: -136.132 Base-Backbone interact. energy: -3.183 local terms energy: -179.994141 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -44.633 flat angles C4'-P-C4' energy: -40.542 flat angles P-C4'-P energy: -26.871 tors. eta vs tors. theta energy: -28.535 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: 8, replica: 8 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -409.089249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.089249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.089249 (E_RNA) where: Base-Base interactions energy: -240.649 where: short stacking energy: -110.086 Base-Backbone interact. energy: -1.043 local terms energy: -167.397057 where: bonds (distance) C4'-P energy: -44.881 bonds (distance) P-C4' energy: -40.690 flat angles C4'-P-C4' energy: -37.227 flat angles P-C4'-P energy: -23.021 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: 9, replica: 1 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -270.214520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.214520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.214520 (E_RNA) where: Base-Base interactions energy: -128.599 where: short stacking energy: -78.725 Base-Backbone interact. energy: -0.544 local terms energy: -141.071214 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -32.976 flat angles P-C4'-P energy: -21.074 tors. eta vs tors. theta energy: -2.228 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: 10, replica: 7 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -212.606033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.606033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.606033 (E_RNA) where: Base-Base interactions energy: -88.169 where: short stacking energy: -79.878 Base-Backbone interact. energy: -0.695 local terms energy: -123.742130 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -38.147 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -18.875 tors. eta vs tors. theta energy: -0.895 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: 1, replica: 3 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -814.333727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.333727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.333727 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -242.623 Base-Backbone interact. energy: -0.689 local terms energy: -243.480199 where: bonds (distance) C4'-P energy: -37.989 bonds (distance) P-C4' energy: -49.197 flat angles C4'-P-C4' energy: -54.626 flat angles P-C4'-P energy: -30.386 tors. eta vs tors. theta energy: -71.283 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: 2, replica: 10 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -741.427780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.427780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.427780 (E_RNA) where: Base-Base interactions energy: -491.931 where: short stacking energy: -226.770 Base-Backbone interact. energy: 0.075 local terms energy: -249.571781 where: bonds (distance) C4'-P energy: -44.245 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -54.129 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -73.688 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: 2 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -734.031137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.031137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.031137 (E_RNA) where: Base-Base interactions energy: -503.920 where: short stacking energy: -210.220 Base-Backbone interact. energy: -0.913 local terms energy: -229.197496 where: bonds (distance) C4'-P energy: -39.960 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -52.075 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -63.095 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: 6 ===================================== Write number: 133 Temperature: 1.050000 Total energy: -685.655034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.655034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.655034 (E_RNA) where: Base-Base interactions energy: -477.264 where: short stacking energy: -220.272 Base-Backbone interact. energy: 0.602 local terms energy: -208.992818 where: bonds (distance) C4'-P energy: -27.920 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -51.335 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -66.525 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -654.409686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.409686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.409686 (E_RNA) where: Base-Base interactions energy: -444.714 where: short stacking energy: -174.487 Base-Backbone interact. energy: -0.676 local terms energy: -209.019206 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -47.938 flat angles C4'-P-C4' energy: -45.479 flat angles P-C4'-P energy: -30.791 tors. eta vs tors. theta energy: -40.878 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: 4 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -598.998386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.998386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.998386 (E_RNA) where: Base-Base interactions energy: -402.701 where: short stacking energy: -173.493 Base-Backbone interact. energy: 1.780 local terms energy: -198.077743 where: bonds (distance) C4'-P energy: -40.223 bonds (distance) P-C4' energy: -42.344 flat angles C4'-P-C4' energy: -44.685 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -46.468 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: 5 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -416.579862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.579862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.579862 (E_RNA) where: Base-Base interactions energy: -233.519 where: short stacking energy: -124.392 Base-Backbone interact. energy: -0.046 local terms energy: -183.014232 where: bonds (distance) C4'-P energy: -42.397 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -38.922 flat angles P-C4'-P energy: -26.832 tors. eta vs tors. theta energy: -31.145 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: 8, replica: 8 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -408.441049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.441049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.441049 (E_RNA) where: Base-Base interactions energy: -247.327 where: short stacking energy: -130.792 Base-Backbone interact. energy: -0.770 local terms energy: -160.344221 where: bonds (distance) C4'-P energy: -37.032 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -41.070 flat angles P-C4'-P energy: -19.472 tors. eta vs tors. theta energy: -20.792 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: 9, replica: 1 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -279.086714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.086714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.086714 (E_RNA) where: Base-Base interactions energy: -140.500 where: short stacking energy: -78.082 Base-Backbone interact. energy: -1.681 local terms energy: -136.906202 where: bonds (distance) C4'-P energy: -34.860 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -37.058 flat angles P-C4'-P energy: -15.882 tors. eta vs tors. theta energy: -8.809 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: 10, replica: 7 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -202.384109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.384109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.384109 (E_RNA) where: Base-Base interactions energy: -80.251 where: short stacking energy: -62.377 Base-Backbone interact. energy: -0.424 local terms energy: -121.708958 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -31.694 flat angles C4'-P-C4' energy: -33.740 flat angles P-C4'-P energy: -17.853 tors. eta vs tors. theta energy: 0.635 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: 1, replica: 3 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -804.434654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.434654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.434654 (E_RNA) where: Base-Base interactions energy: -564.505 where: short stacking energy: -225.070 Base-Backbone interact. energy: -0.824 local terms energy: -239.104986 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -52.509 flat angles P-C4'-P energy: -26.747 tors. eta vs tors. theta energy: -71.267 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: 2, replica: 10 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -733.250359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.250359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.250359 (E_RNA) where: Base-Base interactions energy: -489.828 where: short stacking energy: -231.603 Base-Backbone interact. energy: 0.230 local terms energy: -243.652282 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -42.903 flat angles C4'-P-C4' energy: -55.961 flat angles P-C4'-P energy: -31.235 tors. eta vs tors. theta energy: -74.134 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: 3, replica: 2 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -743.338690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.338690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.338690 (E_RNA) where: Base-Base interactions energy: -502.567 where: short stacking energy: -218.539 Base-Backbone interact. energy: 1.915 local terms energy: -242.686580 where: bonds (distance) C4'-P energy: -45.901 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -50.803 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -71.813 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: 4, replica: 6 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -672.375696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.375696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.375696 (E_RNA) where: Base-Base interactions energy: -452.695 where: short stacking energy: -189.846 Base-Backbone interact. energy: 0.263 local terms energy: -219.943543 where: bonds (distance) C4'-P energy: -44.328 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -50.587 flat angles P-C4'-P energy: -27.525 tors. eta vs tors. theta energy: -58.020 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: 4 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -607.977022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.977022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.977022 (E_RNA) where: Base-Base interactions energy: -410.118 where: short stacking energy: -166.707 Base-Backbone interact. energy: -0.668 local terms energy: -197.190663 where: bonds (distance) C4'-P energy: -43.650 bonds (distance) P-C4' energy: -46.013 flat angles C4'-P-C4' energy: -35.655 flat angles P-C4'-P energy: -28.675 tors. eta vs tors. theta energy: -43.198 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: 6, replica: 9 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -650.983103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.983103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.983103 (E_RNA) where: Base-Base interactions energy: -461.570 where: short stacking energy: -173.456 Base-Backbone interact. energy: -0.985 local terms energy: -188.428849 where: bonds (distance) C4'-P energy: -32.011 bonds (distance) P-C4' energy: -43.064 flat angles C4'-P-C4' energy: -44.407 flat angles P-C4'-P energy: -23.758 tors. eta vs tors. theta energy: -45.188 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: 7, replica: 8 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -421.906224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.906224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.906224 (E_RNA) where: Base-Base interactions energy: -244.676 where: short stacking energy: -144.727 Base-Backbone interact. energy: -0.755 local terms energy: -176.475003 where: bonds (distance) C4'-P energy: -42.220 bonds (distance) P-C4' energy: -43.437 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -16.812 tors. eta vs tors. theta energy: -35.838 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: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -400.773293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.773293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.773293 (E_RNA) where: Base-Base interactions energy: -234.732 where: short stacking energy: -119.348 Base-Backbone interact. energy: -1.528 local terms energy: -164.512831 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -38.529 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -19.297 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: 9, replica: 1 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -279.938649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.938649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.938649 (E_RNA) where: Base-Base interactions energy: -149.003 where: short stacking energy: -94.243 Base-Backbone interact. energy: -1.200 local terms energy: -129.735261 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -31.221 flat angles C4'-P-C4' energy: -31.889 flat angles P-C4'-P energy: -19.003 tors. eta vs tors. theta energy: -13.749 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: 10, replica: 7 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -205.234528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.234528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.234528 (E_RNA) where: Base-Base interactions energy: -77.866 where: short stacking energy: -53.024 Base-Backbone interact. energy: 0.304 local terms energy: -127.672807 where: bonds (distance) C4'-P energy: -31.750 bonds (distance) P-C4' energy: -43.604 flat angles C4'-P-C4' energy: -30.632 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -0.386 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: 1, replica: 3 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -795.619563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.619563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.619563 (E_RNA) where: Base-Base interactions energy: -559.415 where: short stacking energy: -225.691 Base-Backbone interact. energy: -1.446 local terms energy: -234.758596 where: bonds (distance) C4'-P energy: -44.988 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -52.265 flat angles P-C4'-P energy: -29.971 tors. eta vs tors. theta energy: -64.135 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: 2 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -758.259944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.259944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.259944 (E_RNA) where: Base-Base interactions energy: -508.691 where: short stacking energy: -211.030 Base-Backbone interact. energy: -0.281 local terms energy: -249.288018 where: bonds (distance) C4'-P energy: -47.119 bonds (distance) P-C4' energy: -52.257 flat angles C4'-P-C4' energy: -47.996 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -67.498 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: 3, replica: 10 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -734.538798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.538798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.538798 (E_RNA) where: Base-Base interactions energy: -500.953 where: short stacking energy: -227.052 Base-Backbone interact. energy: -0.078 local terms energy: -233.508011 where: bonds (distance) C4'-P energy: -43.958 bonds (distance) P-C4' energy: -39.618 flat angles C4'-P-C4' energy: -51.844 flat angles P-C4'-P energy: -28.057 tors. eta vs tors. theta energy: -70.032 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: 4, replica: 6 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -680.390630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.390630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.390630 (E_RNA) where: Base-Base interactions energy: -479.785 where: short stacking energy: -197.871 Base-Backbone interact. energy: -0.813 local terms energy: -199.792644 where: bonds (distance) C4'-P energy: -36.970 bonds (distance) P-C4' energy: -30.519 flat angles C4'-P-C4' energy: -45.482 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -54.747 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: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -645.864742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.864742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.864742 (E_RNA) where: Base-Base interactions energy: -433.881 where: short stacking energy: -170.841 Base-Backbone interact. energy: -0.040 local terms energy: -211.943760 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -45.050 flat angles C4'-P-C4' energy: -48.501 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -45.912 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: 9 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -638.830122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.830122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.830122 (E_RNA) where: Base-Base interactions energy: -439.462 where: short stacking energy: -172.253 Base-Backbone interact. energy: -1.113 local terms energy: -198.255195 where: bonds (distance) C4'-P energy: -43.475 bonds (distance) P-C4' energy: -38.076 flat angles C4'-P-C4' energy: -46.997 flat angles P-C4'-P energy: -22.781 tors. eta vs tors. theta energy: -46.925 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: 7, replica: 8 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -405.262455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.262455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.262455 (E_RNA) where: Base-Base interactions energy: -231.877 where: short stacking energy: -106.940 Base-Backbone interact. energy: -0.362 local terms energy: -173.023735 where: bonds (distance) C4'-P energy: -38.245 bonds (distance) P-C4' energy: -48.691 flat angles C4'-P-C4' energy: -38.898 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -19.624 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: 8, replica: 1 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -298.988309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.988309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.988309 (E_RNA) where: Base-Base interactions energy: -142.028 where: short stacking energy: -89.557 Base-Backbone interact. energy: 1.005 local terms energy: -157.965371 where: bonds (distance) C4'-P energy: -33.798 bonds (distance) P-C4' energy: -51.313 flat angles C4'-P-C4' energy: -37.645 flat angles P-C4'-P energy: -27.493 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: 9, replica: 5 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -339.970733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.970733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.970733 (E_RNA) where: Base-Base interactions energy: -199.447 where: short stacking energy: -89.855 Base-Backbone interact. energy: 0.292 local terms energy: -140.815194 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -32.025 flat angles C4'-P-C4' energy: -44.450 flat angles P-C4'-P energy: -23.231 tors. eta vs tors. theta energy: -0.792 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: 7 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -201.470006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.470006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.470006 (E_RNA) where: Base-Base interactions energy: -80.225 where: short stacking energy: -61.371 Base-Backbone interact. energy: 2.980 local terms energy: -124.225663 where: bonds (distance) C4'-P energy: -38.071 bonds (distance) P-C4' energy: -41.239 flat angles C4'-P-C4' energy: -31.650 flat angles P-C4'-P energy: -15.511 tors. eta vs tors. theta energy: 2.244 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: 3 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -793.057422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.057422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.057422 (E_RNA) where: Base-Base interactions energy: -554.690 where: short stacking energy: -234.517 Base-Backbone interact. energy: -0.384 local terms energy: -237.982910 where: bonds (distance) C4'-P energy: -34.491 bonds (distance) P-C4' energy: -50.770 flat angles C4'-P-C4' energy: -47.932 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -69.361 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: 2 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -751.329073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.329073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.329073 (E_RNA) where: Base-Base interactions energy: -500.023 where: short stacking energy: -220.535 Base-Backbone interact. energy: -1.755 local terms energy: -249.551174 where: bonds (distance) C4'-P energy: -48.914 bonds (distance) P-C4' energy: -45.760 flat angles C4'-P-C4' energy: -51.240 flat angles P-C4'-P energy: -33.875 tors. eta vs tors. theta energy: -69.763 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: 3, replica: 10 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -725.665395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.665395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.665395 (E_RNA) where: Base-Base interactions energy: -470.649 where: short stacking energy: -223.936 Base-Backbone interact. energy: -0.129 local terms energy: -254.886742 where: bonds (distance) C4'-P energy: -48.663 bonds (distance) P-C4' energy: -44.608 flat angles C4'-P-C4' energy: -55.202 flat angles P-C4'-P energy: -39.230 tors. eta vs tors. theta energy: -67.185 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: 6 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -662.742787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.742787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.742787 (E_RNA) where: Base-Base interactions energy: -454.466 where: short stacking energy: -194.851 Base-Backbone interact. energy: 1.926 local terms energy: -210.203177 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -42.286 flat angles C4'-P-C4' energy: -37.547 flat angles P-C4'-P energy: -32.822 tors. eta vs tors. theta energy: -53.353 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: 9 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -671.963880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.963880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.963880 (E_RNA) where: Base-Base interactions energy: -469.182 where: short stacking energy: -193.063 Base-Backbone interact. energy: -2.565 local terms energy: -200.216773 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -29.915 flat angles C4'-P-C4' energy: -38.047 flat angles P-C4'-P energy: -29.617 tors. eta vs tors. theta energy: -61.302 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: 136 Temperature: 1.150000 Total energy: -621.103221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.103221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.103221 (E_RNA) where: Base-Base interactions energy: -434.769 where: short stacking energy: -186.540 Base-Backbone interact. energy: -0.426 local terms energy: -185.908129 where: bonds (distance) C4'-P energy: -34.621 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -20.095 tors. eta vs tors. theta energy: -50.388 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: 8 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -413.379515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.379515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.379515 (E_RNA) where: Base-Base interactions energy: -228.840 where: short stacking energy: -118.262 Base-Backbone interact. energy: -0.322 local terms energy: -184.217990 where: bonds (distance) C4'-P energy: -38.884 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -49.611 flat angles P-C4'-P energy: -26.088 tors. eta vs tors. theta energy: -31.676 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: 8, replica: 1 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -294.510417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.510417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.510417 (E_RNA) where: Base-Base interactions energy: -151.830 where: short stacking energy: -84.490 Base-Backbone interact. energy: -0.937 local terms energy: -141.743422 where: bonds (distance) C4'-P energy: -41.000 bonds (distance) P-C4' energy: -38.222 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -21.217 tors. eta vs tors. theta energy: -6.332 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: 5 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -353.457092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.457092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.457092 (E_RNA) where: Base-Base interactions energy: -193.171 where: short stacking energy: -103.114 Base-Backbone interact. energy: -0.531 local terms energy: -159.754674 where: bonds (distance) C4'-P energy: -37.491 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -40.831 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -17.844 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: 7 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -204.848450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.848450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.848450 (E_RNA) where: Base-Base interactions energy: -87.625 where: short stacking energy: -62.294 Base-Backbone interact. energy: 0.489 local terms energy: -117.712899 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -40.375 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -22.224 tors. eta vs tors. theta energy: 7.655 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: 1, replica: 3 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -793.311479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.311479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.311479 (E_RNA) where: Base-Base interactions energy: -545.892 where: short stacking energy: -243.428 Base-Backbone interact. energy: -1.024 local terms energy: -246.395547 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -44.442 flat angles C4'-P-C4' energy: -51.121 flat angles P-C4'-P energy: -36.555 tors. eta vs tors. theta energy: -68.364 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: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -745.002282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.002282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.002282 (E_RNA) where: Base-Base interactions energy: -505.901 where: short stacking energy: -220.328 Base-Backbone interact. energy: 0.023 local terms energy: -239.124503 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -47.896 flat angles C4'-P-C4' energy: -47.960 flat angles P-C4'-P energy: -34.583 tors. eta vs tors. theta energy: -63.076 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: 2 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -730.302306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.302306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.302306 (E_RNA) where: Base-Base interactions energy: -514.458 where: short stacking energy: -209.341 Base-Backbone interact. energy: -0.295 local terms energy: -215.549186 where: bonds (distance) C4'-P energy: -48.409 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -27.628 tors. eta vs tors. theta energy: -61.869 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: 4, replica: 9 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -669.123016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.123016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.123016 (E_RNA) where: Base-Base interactions energy: -459.403 where: short stacking energy: -185.748 Base-Backbone interact. energy: -1.414 local terms energy: -208.305981 where: bonds (distance) C4'-P energy: -35.812 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -43.503 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -50.400 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: 5, replica: 6 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -664.566176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.566176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.566176 (E_RNA) where: Base-Base interactions energy: -455.173 where: short stacking energy: -201.064 Base-Backbone interact. energy: -1.611 local terms energy: -207.782130 where: bonds (distance) C4'-P energy: -38.134 bonds (distance) P-C4' energy: -41.359 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -49.616 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: 4 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -596.560188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.560188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.560188 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -171.110 Base-Backbone interact. energy: -1.227 local terms energy: -182.871791 where: bonds (distance) C4'-P energy: -39.293 bonds (distance) P-C4' energy: -33.459 flat angles C4'-P-C4' energy: -35.243 flat angles P-C4'-P energy: -26.730 tors. eta vs tors. theta energy: -48.148 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: 8 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -410.582989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.582989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.582989 (E_RNA) where: Base-Base interactions energy: -241.020 where: short stacking energy: -109.765 Base-Backbone interact. energy: -0.535 local terms energy: -169.027450 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -48.114 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -26.694 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -364.385124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.385124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.385124 (E_RNA) where: Base-Base interactions energy: -205.045 where: short stacking energy: -109.070 Base-Backbone interact. energy: -0.598 local terms energy: -158.741587 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -32.834 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -14.452 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: 1 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -264.979483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.979483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.979483 (E_RNA) where: Base-Base interactions energy: -115.785 where: short stacking energy: -74.565 Base-Backbone interact. energy: 0.104 local terms energy: -149.299129 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -48.051 flat angles C4'-P-C4' energy: -34.322 flat angles P-C4'-P energy: -20.473 tors. eta vs tors. theta energy: -5.867 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: 7 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -201.965483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.965483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.965483 (E_RNA) where: Base-Base interactions energy: -62.168 where: short stacking energy: -59.066 Base-Backbone interact. energy: -0.333 local terms energy: -139.464227 where: bonds (distance) C4'-P energy: -43.624 bonds (distance) P-C4' energy: -38.977 flat angles C4'-P-C4' energy: -43.549 flat angles P-C4'-P energy: -7.611 tors. eta vs tors. theta energy: -5.703 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: 1, replica: 3 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -800.508338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.508338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.508338 (E_RNA) where: Base-Base interactions energy: -560.302 where: short stacking energy: -233.774 Base-Backbone interact. energy: -1.189 local terms energy: -239.017763 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -50.113 flat angles C4'-P-C4' energy: -47.975 flat angles P-C4'-P energy: -32.981 tors. eta vs tors. theta energy: -70.806 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: 2, replica: 10 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -746.414060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.414060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.414060 (E_RNA) where: Base-Base interactions energy: -500.503 where: short stacking energy: -226.638 Base-Backbone interact. energy: -1.083 local terms energy: -244.827911 where: bonds (distance) C4'-P energy: -49.597 bonds (distance) P-C4' energy: -46.193 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -35.226 tors. eta vs tors. theta energy: -66.634 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: 2 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -732.503749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.503749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.503749 (E_RNA) where: Base-Base interactions energy: -510.427 where: short stacking energy: -194.027 Base-Backbone interact. energy: 1.289 local terms energy: -223.365760 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -41.594 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -58.007 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: 9 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -686.513331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.513331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.513331 (E_RNA) where: Base-Base interactions energy: -483.697 where: short stacking energy: -188.679 Base-Backbone interact. energy: 0.048 local terms energy: -202.864427 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -49.422 flat angles P-C4'-P energy: -20.835 tors. eta vs tors. theta energy: -47.515 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -617.620279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.620279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.620279 (E_RNA) where: Base-Base interactions energy: -403.603 where: short stacking energy: -204.346 Base-Backbone interact. energy: -0.205 local terms energy: -213.811902 where: bonds (distance) C4'-P energy: -37.971 bonds (distance) P-C4' energy: -45.737 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -25.589 tors. eta vs tors. theta energy: -57.422 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: 6, replica: 6 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -646.071277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.071277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.071277 (E_RNA) where: Base-Base interactions energy: -434.679 where: short stacking energy: -209.124 Base-Backbone interact. energy: -0.055 local terms energy: -211.336713 where: bonds (distance) C4'-P energy: -34.115 bonds (distance) P-C4' energy: -45.488 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -25.271 tors. eta vs tors. theta energy: -58.441 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: 7, replica: 8 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -427.034470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.034470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.034470 (E_RNA) where: Base-Base interactions energy: -248.475 where: short stacking energy: -118.674 Base-Backbone interact. energy: 2.532 local terms energy: -181.091473 where: bonds (distance) C4'-P energy: -41.332 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -46.622 flat angles P-C4'-P energy: -19.082 tors. eta vs tors. theta energy: -28.298 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: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -364.182431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.182431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.182431 (E_RNA) where: Base-Base interactions energy: -216.849 where: short stacking energy: -121.628 Base-Backbone interact. energy: -0.700 local terms energy: -146.633277 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -35.569 flat angles P-C4'-P energy: -18.167 tors. eta vs tors. theta energy: -16.852 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: 1 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -280.279745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.279745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.279745 (E_RNA) where: Base-Base interactions energy: -133.491 where: short stacking energy: -85.135 Base-Backbone interact. energy: 0.228 local terms energy: -147.015860 where: bonds (distance) C4'-P energy: -41.167 bonds (distance) P-C4' energy: -32.020 flat angles C4'-P-C4' energy: -35.515 flat angles P-C4'-P energy: -27.064 tors. eta vs tors. theta energy: -11.250 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: 10, replica: 7 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -215.498402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.498402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.498402 (E_RNA) where: Base-Base interactions energy: -94.034 where: short stacking energy: -74.104 Base-Backbone interact. energy: -0.733 local terms energy: -120.730725 where: bonds (distance) C4'-P energy: -22.977 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -34.050 flat angles P-C4'-P energy: -12.787 tors. eta vs tors. theta energy: -7.735 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: 1, replica: 3 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -810.985491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.985491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.985491 (E_RNA) where: Base-Base interactions energy: -552.460 where: short stacking energy: -237.647 Base-Backbone interact. energy: -2.252 local terms energy: -256.274325 where: bonds (distance) C4'-P energy: -46.809 bonds (distance) P-C4' energy: -48.332 flat angles C4'-P-C4' energy: -56.586 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -67.739 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: 139 Temperature: 0.950000 Total energy: -750.660182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.660182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.660182 (E_RNA) where: Base-Base interactions energy: -493.876 where: short stacking energy: -222.089 Base-Backbone interact. energy: -0.285 local terms energy: -256.498791 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -47.662 flat angles C4'-P-C4' energy: -53.690 flat angles P-C4'-P energy: -35.922 tors. eta vs tors. theta energy: -75.977 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: 2 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -730.319956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.319956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.319956 (E_RNA) where: Base-Base interactions energy: -493.384 where: short stacking energy: -208.183 Base-Backbone interact. energy: -0.251 local terms energy: -236.685338 where: bonds (distance) C4'-P energy: -45.366 bonds (distance) P-C4' energy: -49.022 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -65.731 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: 4, replica: 9 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -687.655902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.655902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.655902 (E_RNA) where: Base-Base interactions energy: -475.988 where: short stacking energy: -191.120 Base-Backbone interact. energy: -3.073 local terms energy: -208.594893 where: bonds (distance) C4'-P energy: -41.959 bonds (distance) P-C4' energy: -40.878 flat angles C4'-P-C4' energy: -44.576 flat angles P-C4'-P energy: -34.708 tors. eta vs tors. theta energy: -46.474 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: 5, replica: 4 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -609.356267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.356267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.356267 (E_RNA) where: Base-Base interactions energy: -419.659 where: short stacking energy: -187.673 Base-Backbone interact. energy: -1.296 local terms energy: -188.401323 where: bonds (distance) C4'-P energy: -30.053 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -45.732 flat angles P-C4'-P energy: -19.991 tors. eta vs tors. theta energy: -49.077 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: 6 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -589.390819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.390819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.390819 (E_RNA) where: Base-Base interactions energy: -383.138 where: short stacking energy: -171.712 Base-Backbone interact. energy: -0.663 local terms energy: -205.589526 where: bonds (distance) C4'-P energy: -47.688 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -30.106 tors. eta vs tors. theta energy: -46.179 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: 8 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -413.947998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.947998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.947998 (E_RNA) where: Base-Base interactions energy: -247.062 where: short stacking energy: -117.812 Base-Backbone interact. energy: -1.728 local terms energy: -165.157383 where: bonds (distance) C4'-P energy: -32.764 bonds (distance) P-C4' energy: -43.113 flat angles C4'-P-C4' energy: -34.612 flat angles P-C4'-P energy: -23.409 tors. eta vs tors. theta energy: -31.259 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: 8, replica: 5 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -361.090938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.090938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.090938 (E_RNA) where: Base-Base interactions energy: -197.507 where: short stacking energy: -105.920 Base-Backbone interact. energy: -0.315 local terms energy: -163.268948 where: bonds (distance) C4'-P energy: -42.907 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -42.256 flat angles P-C4'-P energy: -26.232 tors. eta vs tors. theta energy: -11.172 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: 9, replica: 1 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -320.568213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.568213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.568213 (E_RNA) where: Base-Base interactions energy: -176.134 where: short stacking energy: -114.203 Base-Backbone interact. energy: 1.066 local terms energy: -145.500142 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -39.807 flat angles C4'-P-C4' energy: -43.842 flat angles P-C4'-P energy: -13.572 tors. eta vs tors. theta energy: -17.154 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: 10, replica: 7 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -205.838221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.838221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.838221 (E_RNA) where: Base-Base interactions energy: -62.724 where: short stacking energy: -46.736 Base-Backbone interact. energy: -0.518 local terms energy: -142.596652 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -32.494 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: 1.554 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: 1, replica: 3 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -794.006331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.006331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.006331 (E_RNA) where: Base-Base interactions energy: -557.207 where: short stacking energy: -243.176 Base-Backbone interact. energy: -0.987 local terms energy: -235.812455 where: bonds (distance) C4'-P energy: -42.440 bonds (distance) P-C4' energy: -41.464 flat angles C4'-P-C4' energy: -51.015 flat angles P-C4'-P energy: -29.389 tors. eta vs tors. theta energy: -71.505 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: 10 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -760.794519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.794519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.794519 (E_RNA) where: Base-Base interactions energy: -522.905 where: short stacking energy: -238.652 Base-Backbone interact. energy: -1.318 local terms energy: -236.571856 where: bonds (distance) C4'-P energy: -29.613 bonds (distance) P-C4' energy: -43.816 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -32.122 tors. eta vs tors. theta energy: -76.792 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: 3, replica: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -712.870889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.870889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.870889 (E_RNA) where: Base-Base interactions energy: -510.846 where: short stacking energy: -208.262 Base-Backbone interact. energy: -2.162 local terms energy: -199.863344 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -25.520 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -26.843 tors. eta vs tors. theta energy: -64.495 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: 4, replica: 2 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -707.413527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.413527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.413527 (E_RNA) where: Base-Base interactions energy: -472.543 where: short stacking energy: -192.486 Base-Backbone interact. energy: -1.688 local terms energy: -233.183110 where: bonds (distance) C4'-P energy: -46.340 bonds (distance) P-C4' energy: -45.127 flat angles C4'-P-C4' energy: -42.910 flat angles P-C4'-P energy: -37.488 tors. eta vs tors. theta energy: -61.319 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: 5, replica: 6 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -625.571489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.571489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.571489 (E_RNA) where: Base-Base interactions energy: -402.572 where: short stacking energy: -200.683 Base-Backbone interact. energy: -1.038 local terms energy: -221.960953 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -42.819 flat angles C4'-P-C4' energy: -52.897 flat angles P-C4'-P energy: -32.577 tors. eta vs tors. theta energy: -49.517 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: 6, replica: 4 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -567.105503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.105503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.105503 (E_RNA) where: Base-Base interactions energy: -384.869 where: short stacking energy: -184.901 Base-Backbone interact. energy: -0.491 local terms energy: -181.745698 where: bonds (distance) C4'-P energy: -31.173 bonds (distance) P-C4' energy: -42.527 flat angles C4'-P-C4' energy: -39.312 flat angles P-C4'-P energy: -24.952 tors. eta vs tors. theta energy: -43.782 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: 7, replica: 5 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -422.405300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.405300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.405300 (E_RNA) where: Base-Base interactions energy: -261.621 where: short stacking energy: -118.670 Base-Backbone interact. energy: -1.040 local terms energy: -159.744303 where: bonds (distance) C4'-P energy: -19.080 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -46.296 flat angles P-C4'-P energy: -26.797 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: 8, replica: 8 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -410.382117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.382117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.382117 (E_RNA) where: Base-Base interactions energy: -234.971 where: short stacking energy: -128.598 Base-Backbone interact. energy: 1.329 local terms energy: -176.739899 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -25.596 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: 9, replica: 1 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -278.258365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.258365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.258365 (E_RNA) where: Base-Base interactions energy: -131.766 where: short stacking energy: -74.955 Base-Backbone interact. energy: 0.912 local terms energy: -147.403713 where: bonds (distance) C4'-P energy: -35.089 bonds (distance) P-C4' energy: -34.873 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -37.126 tors. eta vs tors. theta energy: -8.794 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: 7 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -195.044441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.044441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.044441 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -50.332 Base-Backbone interact. energy: -0.742 local terms energy: -127.459664 where: bonds (distance) C4'-P energy: -42.817 bonds (distance) P-C4' energy: -35.472 flat angles C4'-P-C4' energy: -30.456 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: 3.222 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: 1, replica: 3 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -783.033944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.033944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.033944 (E_RNA) where: Base-Base interactions energy: -533.979 where: short stacking energy: -212.271 Base-Backbone interact. energy: 0.607 local terms energy: -249.661803 where: bonds (distance) C4'-P energy: -52.923 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -35.746 tors. eta vs tors. theta energy: -59.218 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: 2, replica: 10 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -750.556812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.556812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.556812 (E_RNA) where: Base-Base interactions energy: -505.667 where: short stacking energy: -239.033 Base-Backbone interact. energy: -0.232 local terms energy: -244.657683 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -48.129 flat angles C4'-P-C4' energy: -49.095 flat angles P-C4'-P energy: -30.990 tors. eta vs tors. theta energy: -71.015 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -730.604925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.604925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.604925 (E_RNA) where: Base-Base interactions energy: -498.179 where: short stacking energy: -201.585 Base-Backbone interact. energy: -1.103 local terms energy: -231.323217 where: bonds (distance) C4'-P energy: -41.607 bonds (distance) P-C4' energy: -42.761 flat angles C4'-P-C4' energy: -47.572 flat angles P-C4'-P energy: -36.350 tors. eta vs tors. theta energy: -63.034 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: 2 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -707.090308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.090308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.090308 (E_RNA) where: Base-Base interactions energy: -479.471 where: short stacking energy: -192.363 Base-Backbone interact. energy: -0.717 local terms energy: -226.902996 where: bonds (distance) C4'-P energy: -37.396 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -36.585 tors. eta vs tors. theta energy: -60.683 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: 5, replica: 6 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -635.798668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.798668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.798668 (E_RNA) where: Base-Base interactions energy: -448.882 where: short stacking energy: -173.831 Base-Backbone interact. energy: -1.796 local terms energy: -185.120931 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -32.361 flat angles C4'-P-C4' energy: -41.645 flat angles P-C4'-P energy: -25.728 tors. eta vs tors. theta energy: -45.387 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: 6, replica: 4 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -531.205248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.205248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.205248 (E_RNA) where: Base-Base interactions energy: -341.267 where: short stacking energy: -151.008 Base-Backbone interact. energy: -0.907 local terms energy: -189.031232 where: bonds (distance) C4'-P energy: -42.241 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -33.857 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -40.362 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: 7, replica: 5 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -393.640869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.640869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.640869 (E_RNA) where: Base-Base interactions energy: -225.975 where: short stacking energy: -107.983 Base-Backbone interact. energy: 0.116 local terms energy: -167.782638 where: bonds (distance) C4'-P energy: -28.419 bonds (distance) P-C4' energy: -44.568 flat angles C4'-P-C4' energy: -45.244 flat angles P-C4'-P energy: -35.538 tors. eta vs tors. theta energy: -14.013 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: 8 ===================================== Write number: 141 Temperature: 1.250000 Total energy: -370.949192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.949192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.949192 (E_RNA) where: Base-Base interactions energy: -216.848 where: short stacking energy: -110.380 Base-Backbone interact. energy: -0.745 local terms energy: -153.355479 where: bonds (distance) C4'-P energy: -49.552 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -28.100 flat angles P-C4'-P energy: -23.318 tors. eta vs tors. theta energy: -12.690 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: 1 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -285.287924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.287924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.287924 (E_RNA) where: Base-Base interactions energy: -138.224 where: short stacking energy: -69.890 Base-Backbone interact. energy: 3.179 local terms energy: -150.243203 where: bonds (distance) C4'-P energy: -40.884 bonds (distance) P-C4' energy: -35.297 flat angles C4'-P-C4' energy: -39.425 flat angles P-C4'-P energy: -32.856 tors. eta vs tors. theta energy: -1.780 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: 10, replica: 7 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -214.630874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.630874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.630874 (E_RNA) where: Base-Base interactions energy: -72.107 where: short stacking energy: -67.985 Base-Backbone interact. energy: -0.465 local terms energy: -142.059115 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -40.195 flat angles C4'-P-C4' energy: -37.248 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: 3.330 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: 1, replica: 3 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -798.493434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.493434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.493434 (E_RNA) where: Base-Base interactions energy: -565.295 where: short stacking energy: -232.973 Base-Backbone interact. energy: -0.214 local terms energy: -232.985136 where: bonds (distance) C4'-P energy: -48.570 bonds (distance) P-C4' energy: -37.673 flat angles C4'-P-C4' energy: -44.207 flat angles P-C4'-P energy: -36.379 tors. eta vs tors. theta energy: -66.156 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: 142 Temperature: 0.950000 Total energy: -745.183269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.183269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.183269 (E_RNA) where: Base-Base interactions energy: -508.080 where: short stacking energy: -230.946 Base-Backbone interact. energy: -0.051 local terms energy: -237.052029 where: bonds (distance) C4'-P energy: -39.395 bonds (distance) P-C4' energy: -44.743 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -33.614 tors. eta vs tors. theta energy: -67.535 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: 3, replica: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -725.715465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.715465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.715465 (E_RNA) where: Base-Base interactions energy: -506.735 where: short stacking energy: -211.575 Base-Backbone interact. energy: 2.216 local terms energy: -221.196591 where: bonds (distance) C4'-P energy: -46.191 bonds (distance) P-C4' energy: -38.878 flat angles C4'-P-C4' energy: -48.043 flat angles P-C4'-P energy: -25.797 tors. eta vs tors. theta energy: -62.287 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: 4, replica: 2 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -730.977273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.977273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.977273 (E_RNA) where: Base-Base interactions energy: -504.413 where: short stacking energy: -216.733 Base-Backbone interact. energy: -0.998 local terms energy: -225.566429 where: bonds (distance) C4'-P energy: -44.407 bonds (distance) P-C4' energy: -38.660 flat angles C4'-P-C4' energy: -53.115 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -62.100 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: 5, replica: 6 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -636.288488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.288488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.288488 (E_RNA) where: Base-Base interactions energy: -435.507 where: short stacking energy: -180.438 Base-Backbone interact. energy: -0.641 local terms energy: -200.140380 where: bonds (distance) C4'-P energy: -35.173 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -40.260 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -50.919 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: 6, replica: 4 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -521.638145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.638145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.638145 (E_RNA) where: Base-Base interactions energy: -333.900 where: short stacking energy: -151.131 Base-Backbone interact. energy: -0.049 local terms energy: -187.689882 where: bonds (distance) C4'-P energy: -40.699 bonds (distance) P-C4' energy: -44.316 flat angles C4'-P-C4' energy: -44.319 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: -32.464 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: 8 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -440.338450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.338450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.338450 (E_RNA) where: Base-Base interactions energy: -269.482 where: short stacking energy: -132.016 Base-Backbone interact. energy: 1.550 local terms energy: -172.406580 where: bonds (distance) C4'-P energy: -33.784 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -38.184 flat angles P-C4'-P energy: -28.615 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: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -368.674288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.674288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.674288 (E_RNA) where: Base-Base interactions energy: -218.476 where: short stacking energy: -118.494 Base-Backbone interact. energy: -1.398 local terms energy: -148.801209 where: bonds (distance) C4'-P energy: -39.028 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -32.491 flat angles P-C4'-P energy: -18.808 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: 1 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -272.690470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.690470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.690470 (E_RNA) where: Base-Base interactions energy: -134.893 where: short stacking energy: -69.476 Base-Backbone interact. energy: 0.435 local terms energy: -138.231926 where: bonds (distance) C4'-P energy: -41.904 bonds (distance) P-C4' energy: -45.870 flat angles C4'-P-C4' energy: -40.122 flat angles P-C4'-P energy: -15.863 tors. eta vs tors. theta energy: 5.527 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: 7 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -227.556922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.556922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.556922 (E_RNA) where: Base-Base interactions energy: -108.550 where: short stacking energy: -74.044 Base-Backbone interact. energy: -0.041 local terms energy: -118.965470 where: bonds (distance) C4'-P energy: -29.997 bonds (distance) P-C4' energy: -36.486 flat angles C4'-P-C4' energy: -30.417 flat angles P-C4'-P energy: -26.539 tors. eta vs tors. theta energy: 4.474 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: 3 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -803.219961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.219961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.219961 (E_RNA) where: Base-Base interactions energy: -558.306 where: short stacking energy: -235.358 Base-Backbone interact. energy: -1.085 local terms energy: -243.828163 where: bonds (distance) C4'-P energy: -47.926 bonds (distance) P-C4' energy: -44.769 flat angles C4'-P-C4' energy: -46.669 flat angles P-C4'-P energy: -35.424 tors. eta vs tors. theta energy: -69.040 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: 9 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -739.416666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.416666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.416666 (E_RNA) where: Base-Base interactions energy: -497.949 where: short stacking energy: -199.236 Base-Backbone interact. energy: -1.326 local terms energy: -240.142109 where: bonds (distance) C4'-P energy: -48.507 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -50.586 flat angles P-C4'-P energy: -38.780 tors. eta vs tors. theta energy: -57.685 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: 3, replica: 10 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -736.977532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.977532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.977532 (E_RNA) where: Base-Base interactions energy: -487.336 where: short stacking energy: -221.626 Base-Backbone interact. energy: -0.737 local terms energy: -248.904083 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -53.105 flat angles C4'-P-C4' energy: -41.646 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -72.100 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: 143 Temperature: 1.050000 Total energy: -731.111716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.111716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.111716 (E_RNA) where: Base-Base interactions energy: -488.602 where: short stacking energy: -213.935 Base-Backbone interact. energy: 0.496 local terms energy: -243.005369 where: bonds (distance) C4'-P energy: -45.777 bonds (distance) P-C4' energy: -52.080 flat angles C4'-P-C4' energy: -50.267 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -65.984 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: 5, replica: 6 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -637.349783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.349783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.349783 (E_RNA) where: Base-Base interactions energy: -438.905 where: short stacking energy: -199.545 Base-Backbone interact. energy: -0.073 local terms energy: -198.372471 where: bonds (distance) C4'-P energy: -34.411 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -41.330 flat angles P-C4'-P energy: -26.310 tors. eta vs tors. theta energy: -57.077 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: 4 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -583.087357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.087357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.087357 (E_RNA) where: Base-Base interactions energy: -383.053 where: short stacking energy: -169.630 Base-Backbone interact. energy: 0.789 local terms energy: -200.822643 where: bonds (distance) C4'-P energy: -48.706 bonds (distance) P-C4' energy: -41.564 flat angles C4'-P-C4' energy: -34.483 flat angles P-C4'-P energy: -28.547 tors. eta vs tors. theta energy: -47.523 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: 7, replica: 8 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -441.593064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.593064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.593064 (E_RNA) where: Base-Base interactions energy: -266.150 where: short stacking energy: -117.614 Base-Backbone interact. energy: -0.225 local terms energy: -175.218136 where: bonds (distance) C4'-P energy: -44.868 bonds (distance) P-C4' energy: -42.900 flat angles C4'-P-C4' energy: -40.479 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -18.854 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: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -392.881573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.881573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.881573 (E_RNA) where: Base-Base interactions energy: -239.903 where: short stacking energy: -113.254 Base-Backbone interact. energy: -0.831 local terms energy: -152.147610 where: bonds (distance) C4'-P energy: -32.069 bonds (distance) P-C4' energy: -44.567 flat angles C4'-P-C4' energy: -26.681 flat angles P-C4'-P energy: -29.149 tors. eta vs tors. theta energy: -19.681 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: 143 Temperature: 1.300000 Total energy: -297.719341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.719341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.719341 (E_RNA) where: Base-Base interactions energy: -152.191 where: short stacking energy: -86.936 Base-Backbone interact. energy: -0.569 local terms energy: -144.959669 where: bonds (distance) C4'-P energy: -39.633 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -36.880 flat angles P-C4'-P energy: -25.851 tors. eta vs tors. theta energy: -3.737 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: 10, replica: 7 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -236.302143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.302143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.302143 (E_RNA) where: Base-Base interactions energy: -116.140 where: short stacking energy: -74.837 Base-Backbone interact. energy: 0.212 local terms energy: -120.373447 where: bonds (distance) C4'-P energy: -33.885 bonds (distance) P-C4' energy: -31.916 flat angles C4'-P-C4' energy: -36.686 flat angles P-C4'-P energy: -14.689 tors. eta vs tors. theta energy: -3.199 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: 3 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -793.889320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.889320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.889320 (E_RNA) where: Base-Base interactions energy: -552.303 where: short stacking energy: -240.517 Base-Backbone interact. energy: -0.887 local terms energy: -240.698821 where: bonds (distance) C4'-P energy: -51.075 bonds (distance) P-C4' energy: -37.509 flat angles C4'-P-C4' energy: -45.766 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -68.758 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: 9 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -746.476761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.476761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.476761 (E_RNA) where: Base-Base interactions energy: -503.586 where: short stacking energy: -212.144 Base-Backbone interact. energy: -2.382 local terms energy: -240.508656 where: bonds (distance) C4'-P energy: -45.702 bonds (distance) P-C4' energy: -45.637 flat angles C4'-P-C4' energy: -54.707 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -63.531 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: 3, replica: 10 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -727.217579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.217579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.217579 (E_RNA) where: Base-Base interactions energy: -485.494 where: short stacking energy: -225.356 Base-Backbone interact. energy: 0.378 local terms energy: -242.102139 where: bonds (distance) C4'-P energy: -37.669 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -52.153 flat angles P-C4'-P energy: -37.926 tors. eta vs tors. theta energy: -68.191 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: 4, replica: 2 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -713.262549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.262549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.262549 (E_RNA) where: Base-Base interactions energy: -489.281 where: short stacking energy: -209.507 Base-Backbone interact. energy: -1.330 local terms energy: -222.652020 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -51.776 flat angles P-C4'-P energy: -24.071 tors. eta vs tors. theta energy: -57.958 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: 5, replica: 6 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -677.862654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.862654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.862654 (E_RNA) where: Base-Base interactions energy: -457.234 where: short stacking energy: -203.625 Base-Backbone interact. energy: -0.318 local terms energy: -220.311209 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -42.448 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -32.968 tors. eta vs tors. theta energy: -59.404 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: 6, replica: 4 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -579.819831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.819831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.819831 (E_RNA) where: Base-Base interactions energy: -388.703 where: short stacking energy: -185.564 Base-Backbone interact. energy: 1.730 local terms energy: -192.846974 where: bonds (distance) C4'-P energy: -30.539 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -40.523 flat angles P-C4'-P energy: -26.922 tors. eta vs tors. theta energy: -46.729 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: 7, replica: 8 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -429.544778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.544778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.544778 (E_RNA) where: Base-Base interactions energy: -254.189 where: short stacking energy: -121.033 Base-Backbone interact. energy: 1.170 local terms energy: -176.526050 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -46.515 flat angles P-C4'-P energy: -26.868 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: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -364.968623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.968623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.968623 (E_RNA) where: Base-Base interactions energy: -212.835 where: short stacking energy: -101.412 Base-Backbone interact. energy: -1.054 local terms energy: -151.079889 where: bonds (distance) C4'-P energy: -28.598 bonds (distance) P-C4' energy: -49.807 flat angles C4'-P-C4' energy: -41.046 flat angles P-C4'-P energy: -22.984 tors. eta vs tors. theta energy: -8.645 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: 9, replica: 1 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -309.764501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.764501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.764501 (E_RNA) where: Base-Base interactions energy: -175.859 where: short stacking energy: -99.227 Base-Backbone interact. energy: -0.989 local terms energy: -132.916402 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -35.551 flat angles P-C4'-P energy: -21.917 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: 7 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -212.190594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.190594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.190594 (E_RNA) where: Base-Base interactions energy: -99.969 where: short stacking energy: -66.890 Base-Backbone interact. energy: -1.886 local terms energy: -110.335592 where: bonds (distance) C4'-P energy: -30.335 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -34.229 flat angles P-C4'-P energy: -12.649 tors. eta vs tors. theta energy: 5.320 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: 1, replica: 3 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -798.215517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.215517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.215517 (E_RNA) where: Base-Base interactions energy: -557.688 where: short stacking energy: -237.353 Base-Backbone interact. energy: -0.465 local terms energy: -240.062574 where: bonds (distance) C4'-P energy: -41.141 bonds (distance) P-C4' energy: -46.102 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -30.806 tors. eta vs tors. theta energy: -71.164 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -748.744126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.744126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.744126 (E_RNA) where: Base-Base interactions energy: -494.494 where: short stacking energy: -225.468 Base-Backbone interact. energy: -0.069 local terms energy: -254.180786 where: bonds (distance) C4'-P energy: -44.466 bonds (distance) P-C4' energy: -47.892 flat angles C4'-P-C4' energy: -52.549 flat angles P-C4'-P energy: -37.847 tors. eta vs tors. theta energy: -71.427 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: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -718.140745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.140745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.140745 (E_RNA) where: Base-Base interactions energy: -499.531 where: short stacking energy: -205.156 Base-Backbone interact. energy: -2.006 local terms energy: -216.603533 where: bonds (distance) C4'-P energy: -34.631 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -25.379 tors. eta vs tors. theta energy: -60.061 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: 2 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -712.698254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.698254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.698254 (E_RNA) where: Base-Base interactions energy: -491.507 where: short stacking energy: -214.266 Base-Backbone interact. energy: -0.167 local terms energy: -221.025161 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -44.936 flat angles C4'-P-C4' energy: -45.169 flat angles P-C4'-P energy: -24.852 tors. eta vs tors. theta energy: -63.763 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: 6 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -641.875034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.875034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.875034 (E_RNA) where: Base-Base interactions energy: -425.768 where: short stacking energy: -183.822 Base-Backbone interact. energy: 4.812 local terms energy: -220.918952 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -47.679 flat angles P-C4'-P energy: -32.463 tors. eta vs tors. theta energy: -52.103 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: 4 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -573.924606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.924606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.924606 (E_RNA) where: Base-Base interactions energy: -376.783 where: short stacking energy: -181.744 Base-Backbone interact. energy: -0.387 local terms energy: -196.754457 where: bonds (distance) C4'-P energy: -41.443 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -46.598 flat angles P-C4'-P energy: -18.912 tors. eta vs tors. theta energy: -48.040 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: 7, replica: 8 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -446.422361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.422361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.422361 (E_RNA) where: Base-Base interactions energy: -282.220 where: short stacking energy: -125.565 Base-Backbone interact. energy: 1.344 local terms energy: -165.547057 where: bonds (distance) C4'-P energy: -32.605 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -36.451 flat angles P-C4'-P energy: -25.028 tors. eta vs tors. theta energy: -28.774 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: 8, replica: 5 ===================================== Write number: 145 Temperature: 1.250000 Total energy: -286.260312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.260312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.260312 (E_RNA) where: Base-Base interactions energy: -153.661 where: short stacking energy: -75.899 Base-Backbone interact. energy: -1.168 local terms energy: -131.431716 where: bonds (distance) C4'-P energy: -35.329 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -36.164 flat angles P-C4'-P energy: -20.113 tors. eta vs tors. theta energy: -3.394 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: 9, replica: 1 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -321.301538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.301538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.301538 (E_RNA) where: Base-Base interactions energy: -169.761 where: short stacking energy: -100.824 Base-Backbone interact. energy: -0.252 local terms energy: -151.288858 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -33.572 flat angles P-C4'-P energy: -19.486 tors. eta vs tors. theta energy: -19.377 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: 10, replica: 7 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -229.645111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.645111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.645111 (E_RNA) where: Base-Base interactions energy: -100.473 where: short stacking energy: -68.609 Base-Backbone interact. energy: 3.710 local terms energy: -132.882733 where: bonds (distance) C4'-P energy: -40.627 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -26.838 flat angles P-C4'-P energy: -14.107 tors. eta vs tors. theta energy: -3.558 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: 3 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -777.780661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.780661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.780661 (E_RNA) where: Base-Base interactions energy: -533.288 where: short stacking energy: -227.766 Base-Backbone interact. energy: -1.698 local terms energy: -242.794530 where: bonds (distance) C4'-P energy: -50.580 bonds (distance) P-C4' energy: -45.630 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -36.243 tors. eta vs tors. theta energy: -66.271 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: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -747.684324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.684324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.684324 (E_RNA) where: Base-Base interactions energy: -496.259 where: short stacking energy: -232.148 Base-Backbone interact. energy: -0.807 local terms energy: -250.617848 where: bonds (distance) C4'-P energy: -39.664 bonds (distance) P-C4' energy: -50.688 flat angles C4'-P-C4' energy: -51.201 flat angles P-C4'-P energy: -32.620 tors. eta vs tors. theta energy: -76.445 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: 146 Temperature: 1.000000 Total energy: -728.162648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.162648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.162648 (E_RNA) where: Base-Base interactions energy: -505.679 where: short stacking energy: -225.740 Base-Backbone interact. energy: -0.434 local terms energy: -222.049049 where: bonds (distance) C4'-P energy: -43.936 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -58.165 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: 9 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -687.297766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.297766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.297766 (E_RNA) where: Base-Base interactions energy: -468.030 where: short stacking energy: -179.396 Base-Backbone interact. energy: 0.256 local terms energy: -219.524105 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -33.513 tors. eta vs tors. theta energy: -51.357 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: 6 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -669.882466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.882466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.882466 (E_RNA) where: Base-Base interactions energy: -452.388 where: short stacking energy: -204.181 Base-Backbone interact. energy: 0.246 local terms energy: -217.740108 where: bonds (distance) C4'-P energy: -41.625 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -46.365 flat angles P-C4'-P energy: -34.602 tors. eta vs tors. theta energy: -54.487 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -575.939949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.939949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.939949 (E_RNA) where: Base-Base interactions energy: -374.769 where: short stacking energy: -176.296 Base-Backbone interact. energy: -1.436 local terms energy: -199.735014 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -40.117 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -48.113 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: 7, replica: 8 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -463.263519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.263519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.263519 (E_RNA) where: Base-Base interactions energy: -289.991 where: short stacking energy: -142.322 Base-Backbone interact. energy: -1.307 local terms energy: -171.965738 where: bonds (distance) C4'-P energy: -31.924 bonds (distance) P-C4' energy: -39.584 flat angles C4'-P-C4' energy: -43.045 flat angles P-C4'-P energy: -27.777 tors. eta vs tors. theta energy: -29.635 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -290.096358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.096358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.096358 (E_RNA) where: Base-Base interactions energy: -144.302 where: short stacking energy: -91.958 Base-Backbone interact. energy: -0.589 local terms energy: -145.205249 where: bonds (distance) C4'-P energy: -33.672 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -21.994 tors. eta vs tors. theta energy: -8.181 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: 146 Temperature: 1.300000 Total energy: -270.142678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.142678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.142678 (E_RNA) where: Base-Base interactions energy: -132.446 where: short stacking energy: -69.780 Base-Backbone interact. energy: 0.954 local terms energy: -138.650926 where: bonds (distance) C4'-P energy: -25.807 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -40.360 flat angles P-C4'-P energy: -27.410 tors. eta vs tors. theta energy: -6.793 Dist. restrs. and SS energy: 0.000 (S_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: 146 Temperature: 1.350000 Total energy: -231.088684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.088684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.088684 (E_RNA) where: Base-Base interactions energy: -124.434 where: short stacking energy: -83.056 Base-Backbone interact. energy: 0.717 local terms energy: -107.372058 where: bonds (distance) C4'-P energy: -24.215 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -28.918 flat angles P-C4'-P energy: -4.671 tors. eta vs tors. theta energy: -9.163 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: 3 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -780.702607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.702607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.702607 (E_RNA) where: Base-Base interactions energy: -533.394 where: short stacking energy: -242.031 Base-Backbone interact. energy: -0.385 local terms energy: -246.923768 where: bonds (distance) C4'-P energy: -44.837 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -52.403 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -71.769 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: 2 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -735.381608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.381608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.381608 (E_RNA) where: Base-Base interactions energy: -499.280 where: short stacking energy: -228.317 Base-Backbone interact. energy: -0.660 local terms energy: -235.442182 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -42.466 flat angles C4'-P-C4' energy: -49.592 flat angles P-C4'-P energy: -37.602 tors. eta vs tors. theta energy: -64.920 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: 3, replica: 10 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -735.112373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.112373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.112373 (E_RNA) where: Base-Base interactions energy: -498.158 where: short stacking energy: -225.492 Base-Backbone interact. energy: -0.192 local terms energy: -236.762263 where: bonds (distance) C4'-P energy: -35.266 bonds (distance) P-C4' energy: -43.254 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -40.675 tors. eta vs tors. theta energy: -70.909 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: 9 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -670.098348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.098348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.098348 (E_RNA) where: Base-Base interactions energy: -457.938 where: short stacking energy: -179.042 Base-Backbone interact. energy: -1.519 local terms energy: -210.641272 where: bonds (distance) C4'-P energy: -43.843 bonds (distance) P-C4' energy: -41.545 flat angles C4'-P-C4' energy: -44.707 flat angles P-C4'-P energy: -34.535 tors. eta vs tors. theta energy: -46.011 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: 5, replica: 6 ===================================== Write number: 147 Temperature: 1.100000 Total energy: -674.213634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.213634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.213634 (E_RNA) where: Base-Base interactions energy: -445.767 where: short stacking energy: -190.653 Base-Backbone interact. energy: -1.505 local terms energy: -226.941340 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -52.976 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -51.665 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -614.071209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.071209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.071209 (E_RNA) where: Base-Base interactions energy: -405.762 where: short stacking energy: -174.942 Base-Backbone interact. energy: -0.053 local terms energy: -208.255658 where: bonds (distance) C4'-P energy: -35.374 bonds (distance) P-C4' energy: -42.584 flat angles C4'-P-C4' energy: -49.301 flat angles P-C4'-P energy: -28.566 tors. eta vs tors. theta energy: -52.431 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: 8 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -448.623961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.623961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.623961 (E_RNA) where: Base-Base interactions energy: -274.108 where: short stacking energy: -114.002 Base-Backbone interact. energy: -1.311 local terms energy: -173.205545 where: bonds (distance) C4'-P energy: -43.532 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -43.766 flat angles P-C4'-P energy: -31.509 tors. eta vs tors. theta energy: -17.351 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: 8, replica: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -305.661251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.661251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.661251 (E_RNA) where: Base-Base interactions energy: -138.448 where: short stacking energy: -88.989 Base-Backbone interact. energy: -0.440 local terms energy: -166.773572 where: bonds (distance) C4'-P energy: -40.355 bonds (distance) P-C4' energy: -42.901 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -31.731 tors. eta vs tors. theta energy: -13.008 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: 9, replica: 1 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -248.262178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.262178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.262178 (E_RNA) where: Base-Base interactions energy: -132.648 where: short stacking energy: -82.937 Base-Backbone interact. energy: -0.703 local terms energy: -114.910632 where: bonds (distance) C4'-P energy: -25.022 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -35.686 flat angles P-C4'-P energy: -16.851 tors. eta vs tors. theta energy: 4.343 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: 10, replica: 7 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -202.305896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.305896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.305896 (E_RNA) where: Base-Base interactions energy: -74.981 where: short stacking energy: -61.842 Base-Backbone interact. energy: 4.025 local terms energy: -131.350500 where: bonds (distance) C4'-P energy: -40.732 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -29.286 flat angles P-C4'-P energy: -21.065 tors. eta vs tors. theta energy: 3.015 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: 2 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -763.705072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.705072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.705072 (E_RNA) where: Base-Base interactions energy: -524.658 where: short stacking energy: -241.157 Base-Backbone interact. energy: -0.912 local terms energy: -238.135592 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -51.481 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -70.544 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: 3 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -763.263925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.263925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.263925 (E_RNA) where: Base-Base interactions energy: -517.838 where: short stacking energy: -225.536 Base-Backbone interact. energy: -1.417 local terms energy: -244.008940 where: bonds (distance) C4'-P energy: -41.757 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -49.811 flat angles P-C4'-P energy: -37.004 tors. eta vs tors. theta energy: -68.489 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: 10 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -716.246542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.246542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.246542 (E_RNA) where: Base-Base interactions energy: -484.200 where: short stacking energy: -235.388 Base-Backbone interact. energy: -0.034 local terms energy: -232.012278 where: bonds (distance) C4'-P energy: -46.036 bonds (distance) P-C4' energy: -42.411 flat angles C4'-P-C4' energy: -43.397 flat angles P-C4'-P energy: -31.635 tors. eta vs tors. theta energy: -68.533 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: 4, replica: 9 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -694.260290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.260290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.260290 (E_RNA) where: Base-Base interactions energy: -470.617 where: short stacking energy: -187.281 Base-Backbone interact. energy: -0.045 local terms energy: -223.598479 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -42.267 flat angles C4'-P-C4' energy: -45.764 flat angles P-C4'-P energy: -31.685 tors. eta vs tors. theta energy: -58.927 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: 5, replica: 6 ===================================== Write number: 148 Temperature: 1.100000 Total energy: -665.620433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.620433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.620433 (E_RNA) where: Base-Base interactions energy: -453.955 where: short stacking energy: -193.487 Base-Backbone interact. energy: 0.823 local terms energy: -212.487919 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -35.446 tors. eta vs tors. theta energy: -48.195 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: 6, replica: 4 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -587.266390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.266390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.266390 (E_RNA) where: Base-Base interactions energy: -386.249 where: short stacking energy: -158.893 Base-Backbone interact. energy: -0.508 local terms energy: -200.509209 where: bonds (distance) C4'-P energy: -43.092 bonds (distance) P-C4' energy: -29.867 flat angles C4'-P-C4' energy: -49.694 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -49.528 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: 7, replica: 8 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -413.847083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.847083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.847083 (E_RNA) where: Base-Base interactions energy: -262.492 where: short stacking energy: -110.162 Base-Backbone interact. energy: -0.531 local terms energy: -150.824335 where: bonds (distance) C4'-P energy: -36.191 bonds (distance) P-C4' energy: -37.603 flat angles C4'-P-C4' energy: -35.159 flat angles P-C4'-P energy: -18.540 tors. eta vs tors. theta energy: -23.331 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -295.982761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.982761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.982761 (E_RNA) where: Base-Base interactions energy: -136.907 where: short stacking energy: -95.030 Base-Backbone interact. energy: -0.588 local terms energy: -158.488260 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -35.860 flat angles C4'-P-C4' energy: -42.873 flat angles P-C4'-P energy: -30.429 tors. eta vs tors. theta energy: -14.279 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: 7 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -278.737977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.737977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.737977 (E_RNA) where: Base-Base interactions energy: -125.689 where: short stacking energy: -62.482 Base-Backbone interact. energy: 0.528 local terms energy: -153.577283 where: bonds (distance) C4'-P energy: -41.591 bonds (distance) P-C4' energy: -43.484 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -25.758 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: 148 Temperature: 1.350000 Total energy: -207.624836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.624836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.624836 (E_RNA) where: Base-Base interactions energy: -71.958 where: short stacking energy: -58.182 Base-Backbone interact. energy: 1.828 local terms energy: -137.495675 where: bonds (distance) C4'-P energy: -31.980 bonds (distance) P-C4' energy: -50.001 flat angles C4'-P-C4' energy: -33.655 flat angles P-C4'-P energy: -21.200 tors. eta vs tors. theta energy: -0.661 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: 1, replica: 2 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -770.129825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.129825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.129825 (E_RNA) where: Base-Base interactions energy: -519.784 where: short stacking energy: -228.249 Base-Backbone interact. energy: -0.581 local terms energy: -249.764707 where: bonds (distance) C4'-P energy: -43.028 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -37.007 tors. eta vs tors. theta energy: -69.028 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: 2, replica: 3 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -741.552221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.552221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.552221 (E_RNA) where: Base-Base interactions energy: -514.863 where: short stacking energy: -224.500 Base-Backbone interact. energy: -0.464 local terms energy: -226.224815 where: bonds (distance) C4'-P energy: -40.358 bonds (distance) P-C4' energy: -50.158 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -29.663 tors. eta vs tors. theta energy: -60.029 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: 3, replica: 10 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -699.512583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.512583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.512583 (E_RNA) where: Base-Base interactions energy: -469.366 where: short stacking energy: -206.868 Base-Backbone interact. energy: -0.818 local terms energy: -229.328547 where: bonds (distance) C4'-P energy: -43.112 bonds (distance) P-C4' energy: -38.637 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -64.605 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: 4, replica: 9 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -675.374526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.374526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.374526 (E_RNA) where: Base-Base interactions energy: -467.285 where: short stacking energy: -179.856 Base-Backbone interact. energy: -1.364 local terms energy: -206.725344 where: bonds (distance) C4'-P energy: -44.282 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -45.448 flat angles P-C4'-P energy: -33.522 tors. eta vs tors. theta energy: -43.053 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: 5, replica: 6 ===================================== Write number: 149 Temperature: 1.100000 Total energy: -657.945980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.945980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.945980 (E_RNA) where: Base-Base interactions energy: -442.841 where: short stacking energy: -199.203 Base-Backbone interact. energy: -0.848 local terms energy: -214.256619 where: bonds (distance) C4'-P energy: -43.652 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -47.145 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -51.595 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: 4 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -597.700429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.700429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.700429 (E_RNA) where: Base-Base interactions energy: -420.741 where: short stacking energy: -183.889 Base-Backbone interact. energy: -0.844 local terms energy: -176.115526 where: bonds (distance) C4'-P energy: -38.776 bonds (distance) P-C4' energy: -32.096 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -17.261 tors. eta vs tors. theta energy: -46.309 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: 8 ===================================== Write number: 149 Temperature: 1.200000 Total energy: -426.008839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.008839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.008839 (E_RNA) where: Base-Base interactions energy: -251.591 where: short stacking energy: -119.976 Base-Backbone interact. energy: -1.435 local terms energy: -172.983606 where: bonds (distance) C4'-P energy: -30.659 bonds (distance) P-C4' energy: -47.837 flat angles C4'-P-C4' energy: -47.701 flat angles P-C4'-P energy: -22.504 tors. eta vs tors. theta energy: -24.282 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: 8, replica: 5 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -310.148012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.148012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.148012 (E_RNA) where: Base-Base interactions energy: -145.917 where: short stacking energy: -99.673 Base-Backbone interact. energy: 3.123 local terms energy: -167.353282 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -15.029 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: 9, replica: 7 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -255.641690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.641690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.641690 (E_RNA) where: Base-Base interactions energy: -133.092 where: short stacking energy: -86.692 Base-Backbone interact. energy: -1.733 local terms energy: -120.816664 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -29.857 flat angles C4'-P-C4' energy: -28.989 flat angles P-C4'-P energy: -19.288 tors. eta vs tors. theta energy: -1.820 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: 1 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -201.817647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.817647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.817647 (E_RNA) where: Base-Base interactions energy: -66.806 where: short stacking energy: -58.852 Base-Backbone interact. energy: -0.943 local terms energy: -134.068572 where: bonds (distance) C4'-P energy: -41.314 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -32.570 flat angles P-C4'-P energy: -25.138 tors. eta vs tors. theta energy: 3.917 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: 1, replica: 3 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -760.718569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.718569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.718569 (E_RNA) where: Base-Base interactions energy: -521.340 where: short stacking energy: -219.013 Base-Backbone interact. energy: -0.530 local terms energy: -238.848091 where: bonds (distance) C4'-P energy: -42.188 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -51.403 flat angles P-C4'-P energy: -39.868 tors. eta vs tors. theta energy: -62.087 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: 2, replica: 2 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -772.391391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.391391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.391391 (E_RNA) where: Base-Base interactions energy: -529.812 where: short stacking energy: -225.350 Base-Backbone interact. energy: -0.550 local terms energy: -242.029990 where: bonds (distance) C4'-P energy: -38.017 bonds (distance) P-C4' energy: -48.375 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -37.055 tors. eta vs tors. theta energy: -66.191 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: 10 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -726.498583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.498583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.498583 (E_RNA) where: Base-Base interactions energy: -485.250 where: short stacking energy: -214.719 Base-Backbone interact. energy: -0.491 local terms energy: -240.757683 where: bonds (distance) C4'-P energy: -44.941 bonds (distance) P-C4' energy: -45.436 flat angles C4'-P-C4' energy: -49.306 flat angles P-C4'-P energy: -38.443 tors. eta vs tors. theta energy: -62.631 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: 4, replica: 9 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -680.372943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.372943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.372943 (E_RNA) where: Base-Base interactions energy: -478.728 where: short stacking energy: -181.965 Base-Backbone interact. energy: 1.419 local terms energy: -203.064207 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -40.193 flat angles C4'-P-C4' energy: -48.854 flat angles P-C4'-P energy: -27.744 tors. eta vs tors. theta energy: -46.140 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: 6 ===================================== Write number: 150 Temperature: 1.100000 Total energy: -654.428347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.428347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.428347 (E_RNA) where: Base-Base interactions energy: -452.475 where: short stacking energy: -195.319 Base-Backbone interact. energy: -0.375 local terms energy: -201.578408 where: bonds (distance) C4'-P energy: -35.030 bonds (distance) P-C4' energy: -44.819 flat angles C4'-P-C4' energy: -38.248 flat angles P-C4'-P energy: -32.405 tors. eta vs tors. theta energy: -51.077 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: 4 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -615.632669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.632669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.632669 (E_RNA) where: Base-Base interactions energy: -408.818 where: short stacking energy: -182.673 Base-Backbone interact. energy: -0.367 local terms energy: -206.447438 where: bonds (distance) C4'-P energy: -37.791 bonds (distance) P-C4' energy: -37.232 flat angles C4'-P-C4' energy: -50.023 flat angles P-C4'-P energy: -32.609 tors. eta vs tors. theta energy: -48.793 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -467.891006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.891006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.891006 (E_RNA) where: Base-Base interactions energy: -299.082 where: short stacking energy: -138.977 Base-Backbone interact. energy: -1.465 local terms energy: -167.343548 where: bonds (distance) C4'-P energy: -31.765 bonds (distance) P-C4' energy: -40.302 flat angles C4'-P-C4' energy: -39.197 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -30.323 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: 5 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -294.614949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.614949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.614949 (E_RNA) where: Base-Base interactions energy: -146.745 where: short stacking energy: -92.371 Base-Backbone interact. energy: -0.158 local terms energy: -147.711183 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -13.917 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: 9, replica: 1 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -224.719564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.719564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.719564 (E_RNA) where: Base-Base interactions energy: -86.785 where: short stacking energy: -75.212 Base-Backbone interact. energy: -0.351 local terms energy: -137.584245 where: bonds (distance) C4'-P energy: -35.107 bonds (distance) P-C4' energy: -47.245 flat angles C4'-P-C4' energy: -19.750 flat angles P-C4'-P energy: -22.022 tors. eta vs tors. theta energy: -13.460 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: 7 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -258.387158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.387158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.387158 (E_RNA) where: Base-Base interactions energy: -121.948 where: short stacking energy: -78.590 Base-Backbone interact. energy: -1.228 local terms energy: -135.211154 where: bonds (distance) C4'-P energy: -32.248 bonds (distance) P-C4' energy: -35.677 flat angles C4'-P-C4' energy: -31.445 flat angles P-C4'-P energy: -21.231 tors. eta vs tors. theta energy: -14.611 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: 3 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -779.576546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.576546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.576546 (E_RNA) where: Base-Base interactions energy: -544.036 where: short stacking energy: -229.001 Base-Backbone interact. energy: -1.096 local terms energy: -234.445058 where: bonds (distance) C4'-P energy: -39.239 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -50.513 flat angles P-C4'-P energy: -35.330 tors. eta vs tors. theta energy: -61.901 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: 2 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -761.789526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.789526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.789526 (E_RNA) where: Base-Base interactions energy: -511.024 where: short stacking energy: -226.085 Base-Backbone interact. energy: 0.752 local terms energy: -251.517501 where: bonds (distance) C4'-P energy: -45.046 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -35.722 tors. eta vs tors. theta energy: -71.011 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: 10 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -713.641947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.641947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.641947 (E_RNA) where: Base-Base interactions energy: -476.694 where: short stacking energy: -213.077 Base-Backbone interact. energy: -0.110 local terms energy: -236.837764 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -48.837 flat angles P-C4'-P energy: -36.406 tors. eta vs tors. theta energy: -69.396 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: 6 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -692.949014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.949014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.949014 (E_RNA) where: Base-Base interactions energy: -470.435 where: short stacking energy: -217.957 Base-Backbone interact. energy: 1.085 local terms energy: -223.598563 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -39.272 flat angles P-C4'-P energy: -37.407 tors. eta vs tors. theta energy: -65.461 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: 5, replica: 9 ===================================== Write number: 151 Temperature: 1.100000 Total energy: -641.176938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.176938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.176938 (E_RNA) where: Base-Base interactions energy: -435.935 where: short stacking energy: -175.044 Base-Backbone interact. energy: 1.983 local terms energy: -207.225072 where: bonds (distance) C4'-P energy: -41.290 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -38.317 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -50.156 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: 151 Temperature: 1.150000 Total energy: -606.465498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.465498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.465498 (E_RNA) where: Base-Base interactions energy: -389.186 where: short stacking energy: -186.704 Base-Backbone interact. energy: -1.219 local terms energy: -216.060672 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -46.254 flat angles C4'-P-C4' energy: -43.725 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -55.957 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: 8 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -512.332546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.332546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.332546 (E_RNA) where: Base-Base interactions energy: -336.536 where: short stacking energy: -161.605 Base-Backbone interact. energy: -0.153 local terms energy: -175.642872 where: bonds (distance) C4'-P energy: -30.070 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -25.985 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -339.467406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.467406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.467406 (E_RNA) where: Base-Base interactions energy: -175.894 where: short stacking energy: -105.140 Base-Backbone interact. energy: -1.819 local terms energy: -161.755212 where: bonds (distance) C4'-P energy: -40.815 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -10.497 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: 1 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -202.569266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.569266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.569266 (E_RNA) where: Base-Base interactions energy: -77.722 where: short stacking energy: -65.574 Base-Backbone interact. energy: -1.013 local terms energy: -123.834118 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -49.328 flat angles C4'-P-C4' energy: -29.272 flat angles P-C4'-P energy: -17.852 tors. eta vs tors. theta energy: 7.845 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: 10, replica: 7 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -248.750974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.750974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.750974 (E_RNA) where: Base-Base interactions energy: -130.547 where: short stacking energy: -69.911 Base-Backbone interact. energy: 0.055 local terms energy: -118.259685 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -34.182 flat angles P-C4'-P energy: -8.922 tors. eta vs tors. theta energy: 3.751 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: 1, replica: 2 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -765.371241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.371241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.371241 (E_RNA) where: Base-Base interactions energy: -516.913 where: short stacking energy: -238.850 Base-Backbone interact. energy: -0.434 local terms energy: -248.024910 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -51.405 flat angles P-C4'-P energy: -35.336 tors. eta vs tors. theta energy: -69.221 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: 2, replica: 3 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -759.034557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.034557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.034557 (E_RNA) where: Base-Base interactions energy: -521.777 where: short stacking energy: -213.309 Base-Backbone interact. energy: -0.606 local terms energy: -236.651157 where: bonds (distance) C4'-P energy: -42.507 bonds (distance) P-C4' energy: -48.360 flat angles C4'-P-C4' energy: -49.721 flat angles P-C4'-P energy: -32.246 tors. eta vs tors. theta energy: -63.817 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: 3, replica: 10 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -721.308190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.308190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.308190 (E_RNA) where: Base-Base interactions energy: -473.375 where: short stacking energy: -214.564 Base-Backbone interact. energy: -0.115 local terms energy: -247.818308 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -48.975 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -67.496 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: 4, replica: 6 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -675.999098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.999098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.999098 (E_RNA) where: Base-Base interactions energy: -451.741 where: short stacking energy: -203.210 Base-Backbone interact. energy: -0.812 local terms energy: -223.445785 where: bonds (distance) C4'-P energy: -43.039 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -47.740 flat angles P-C4'-P energy: -32.184 tors. eta vs tors. theta energy: -57.406 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: 5, replica: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -627.682590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.682590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.682590 (E_RNA) where: Base-Base interactions energy: -408.536 where: short stacking energy: -211.176 Base-Backbone interact. energy: -0.088 local terms energy: -219.059385 where: bonds (distance) C4'-P energy: -33.598 bonds (distance) P-C4' energy: -45.461 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -30.967 tors. eta vs tors. theta energy: -60.119 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: 6, replica: 9 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -618.593706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.593706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.593706 (E_RNA) where: Base-Base interactions energy: -420.500 where: short stacking energy: -178.432 Base-Backbone interact. energy: -0.077 local terms energy: -198.017039 where: bonds (distance) C4'-P energy: -30.466 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -44.763 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: 7, replica: 8 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -517.371584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.371584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.371584 (E_RNA) where: Base-Base interactions energy: -339.771 where: short stacking energy: -143.832 Base-Backbone interact. energy: -1.177 local terms energy: -176.423220 where: bonds (distance) C4'-P energy: -27.116 bonds (distance) P-C4' energy: -36.763 flat angles C4'-P-C4' energy: -43.932 flat angles P-C4'-P energy: -31.463 tors. eta vs tors. theta energy: -37.149 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -301.640686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.640686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.640686 (E_RNA) where: Base-Base interactions energy: -178.487 where: short stacking energy: -92.001 Base-Backbone interact. energy: -1.168 local terms energy: -121.985954 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -32.267 flat angles C4'-P-C4' energy: -31.779 flat angles P-C4'-P energy: -21.713 tors. eta vs tors. theta energy: -3.046 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: 7 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -280.533421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.533421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.533421 (E_RNA) where: Base-Base interactions energy: -128.191 where: short stacking energy: -72.556 Base-Backbone interact. energy: -2.458 local terms energy: -149.884974 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -30.691 flat angles P-C4'-P energy: -19.917 tors. eta vs tors. theta energy: -5.613 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: 10, replica: 1 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -227.188612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.188612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.188612 (E_RNA) where: Base-Base interactions energy: -100.420 where: short stacking energy: -75.101 Base-Backbone interact. energy: -0.917 local terms energy: -125.851762 where: bonds (distance) C4'-P energy: -40.914 bonds (distance) P-C4' energy: -34.966 flat angles C4'-P-C4' energy: -25.731 flat angles P-C4'-P energy: -15.980 tors. eta vs tors. theta energy: -8.262 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: 1, replica: 2 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -778.749841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.749841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.749841 (E_RNA) where: Base-Base interactions energy: -535.167 where: short stacking energy: -229.870 Base-Backbone interact. energy: -0.687 local terms energy: -242.896567 where: bonds (distance) C4'-P energy: -43.071 bonds (distance) P-C4' energy: -49.469 flat angles C4'-P-C4' energy: -52.008 flat angles P-C4'-P energy: -29.367 tors. eta vs tors. theta energy: -68.982 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: 10 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -755.440753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.440753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.440753 (E_RNA) where: Base-Base interactions energy: -513.367 where: short stacking energy: -247.720 Base-Backbone interact. energy: -0.817 local terms energy: -241.257344 where: bonds (distance) C4'-P energy: -41.489 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -54.204 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -67.585 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: 3, replica: 3 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -744.946195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.946195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.946195 (E_RNA) where: Base-Base interactions energy: -513.883 where: short stacking energy: -227.855 Base-Backbone interact. energy: -2.949 local terms energy: -228.113585 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -46.358 flat angles C4'-P-C4' energy: -50.633 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -63.790 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: 153 Temperature: 1.050000 Total energy: -676.770195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.770195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.770195 (E_RNA) where: Base-Base interactions energy: -447.248 where: short stacking energy: -209.904 Base-Backbone interact. energy: -1.380 local terms energy: -228.142561 where: bonds (distance) C4'-P energy: -47.002 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -26.362 tors. eta vs tors. theta energy: -59.837 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -609.208645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.208645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.208645 (E_RNA) where: Base-Base interactions energy: -388.014 where: short stacking energy: -182.942 Base-Backbone interact. energy: -0.888 local terms energy: -220.307346 where: bonds (distance) C4'-P energy: -48.926 bonds (distance) P-C4' energy: -41.029 flat angles C4'-P-C4' energy: -46.757 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -45.640 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: 6, replica: 9 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -610.735136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.735136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.735136 (E_RNA) where: Base-Base interactions energy: -409.444 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.839 local terms energy: -200.452498 where: bonds (distance) C4'-P energy: -47.068 bonds (distance) P-C4' energy: -45.134 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -27.639 tors. eta vs tors. theta energy: -36.456 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: 7, replica: 8 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -497.110179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.110179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.110179 (E_RNA) where: Base-Base interactions energy: -306.544 where: short stacking energy: -144.311 Base-Backbone interact. energy: -0.717 local terms energy: -189.849524 where: bonds (distance) C4'-P energy: -46.505 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -39.236 flat angles P-C4'-P energy: -19.513 tors. eta vs tors. theta energy: -39.282 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: 8, replica: 5 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -330.306109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.306109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.306109 (E_RNA) where: Base-Base interactions energy: -180.201 where: short stacking energy: -97.962 Base-Backbone interact. energy: -1.422 local terms energy: -148.683272 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -37.987 flat angles C4'-P-C4' energy: -32.936 flat angles P-C4'-P energy: -21.446 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: 7 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -282.421867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.421867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.421867 (E_RNA) where: Base-Base interactions energy: -136.610 where: short stacking energy: -70.957 Base-Backbone interact. energy: -1.116 local terms energy: -144.696002 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -44.372 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -23.407 tors. eta vs tors. theta energy: -3.664 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: 10, replica: 1 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -203.592523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.592523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.592523 (E_RNA) where: Base-Base interactions energy: -77.331 where: short stacking energy: -68.104 Base-Backbone interact. energy: 0.492 local terms energy: -126.754010 where: bonds (distance) C4'-P energy: -31.215 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -35.158 flat angles P-C4'-P energy: -19.605 tors. eta vs tors. theta energy: 3.192 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: 1, replica: 2 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -775.560585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.560585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.560585 (E_RNA) where: Base-Base interactions energy: -531.061 where: short stacking energy: -218.369 Base-Backbone interact. energy: -0.803 local terms energy: -243.696493 where: bonds (distance) C4'-P energy: -44.753 bonds (distance) P-C4' energy: -49.609 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -61.211 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: 2, replica: 10 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -740.020294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.020294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.020294 (E_RNA) where: Base-Base interactions energy: -505.583 where: short stacking energy: -235.780 Base-Backbone interact. energy: -0.230 local terms energy: -234.207253 where: bonds (distance) C4'-P energy: -39.043 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -47.178 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -68.724 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: 3, replica: 6 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -659.878041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.878041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.878041 (E_RNA) where: Base-Base interactions energy: -430.342 where: short stacking energy: -208.092 Base-Backbone interact. energy: -0.026 local terms energy: -229.509942 where: bonds (distance) C4'-P energy: -49.976 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -49.037 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -52.418 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: 4, replica: 3 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -726.880589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.880589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.880589 (E_RNA) where: Base-Base interactions energy: -490.600 where: short stacking energy: -207.830 Base-Backbone interact. energy: 0.028 local terms energy: -236.307936 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -53.816 flat angles C4'-P-C4' energy: -47.447 flat angles P-C4'-P energy: -35.594 tors. eta vs tors. theta energy: -59.761 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: 9 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -669.464571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.464571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.464571 (E_RNA) where: Base-Base interactions energy: -466.293 where: short stacking energy: -174.399 Base-Backbone interact. energy: -1.160 local terms energy: -202.011621 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -39.003 flat angles P-C4'-P energy: -34.281 tors. eta vs tors. theta energy: -46.670 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: 6, replica: 4 ===================================== Write number: 154 Temperature: 1.150000 Total energy: -577.171712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.171712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.171712 (E_RNA) where: Base-Base interactions energy: -369.267 where: short stacking energy: -189.573 Base-Backbone interact. energy: 0.866 local terms energy: -208.770899 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -41.075 flat angles C4'-P-C4' energy: -43.920 flat angles P-C4'-P energy: -33.655 tors. eta vs tors. theta energy: -46.068 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: 7, replica: 8 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -474.219345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.219345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.219345 (E_RNA) where: Base-Base interactions energy: -318.711 where: short stacking energy: -129.787 Base-Backbone interact. energy: -0.599 local terms energy: -154.909592 where: bonds (distance) C4'-P energy: -28.105 bonds (distance) P-C4' energy: -34.778 flat angles C4'-P-C4' energy: -41.802 flat angles P-C4'-P energy: -23.866 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: 8, replica: 5 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -303.299793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.299793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.299793 (E_RNA) where: Base-Base interactions energy: -149.364 where: short stacking energy: -100.642 Base-Backbone interact. energy: 3.275 local terms energy: -157.210399 where: bonds (distance) C4'-P energy: -44.798 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -40.776 flat angles P-C4'-P energy: -17.958 tors. eta vs tors. theta energy: -16.901 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: 9, replica: 7 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -302.751313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.751313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.751313 (E_RNA) where: Base-Base interactions energy: -173.647 where: short stacking energy: -84.357 Base-Backbone interact. energy: 0.889 local terms energy: -129.992645 where: bonds (distance) C4'-P energy: -28.316 bonds (distance) P-C4' energy: -34.750 flat angles C4'-P-C4' energy: -39.771 flat angles P-C4'-P energy: -16.485 tors. eta vs tors. theta energy: -10.671 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: 10, replica: 1 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -187.687823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.687823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.687823 (E_RNA) where: Base-Base interactions energy: -64.731 where: short stacking energy: -54.621 Base-Backbone interact. energy: 0.783 local terms energy: -123.739394 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -23.090 flat angles P-C4'-P energy: -20.650 tors. eta vs tors. theta energy: 1.406 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: 2 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -774.781757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.781757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.781757 (E_RNA) where: Base-Base interactions energy: -537.828 where: short stacking energy: -241.740 Base-Backbone interact. energy: -0.321 local terms energy: -236.632922 where: bonds (distance) C4'-P energy: -38.611 bonds (distance) P-C4' energy: -52.440 flat angles C4'-P-C4' energy: -47.556 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -65.548 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: 2, replica: 10 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -742.464842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.464842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.464842 (E_RNA) where: Base-Base interactions energy: -509.828 where: short stacking energy: -222.258 Base-Backbone interact. energy: -0.740 local terms energy: -231.896437 where: bonds (distance) C4'-P energy: -46.150 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -47.385 flat angles P-C4'-P energy: -27.149 tors. eta vs tors. theta energy: -66.320 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: 6 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -667.038796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.038796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.038796 (E_RNA) where: Base-Base interactions energy: -441.044 where: short stacking energy: -194.001 Base-Backbone interact. energy: -0.037 local terms energy: -225.957566 where: bonds (distance) C4'-P energy: -51.245 bonds (distance) P-C4' energy: -43.923 flat angles C4'-P-C4' energy: -44.203 flat angles P-C4'-P energy: -35.105 tors. eta vs tors. theta energy: -51.482 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: 4, replica: 3 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -729.905778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.905778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.905778 (E_RNA) where: Base-Base interactions energy: -504.720 where: short stacking energy: -200.828 Base-Backbone interact. energy: -0.259 local terms energy: -224.927473 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -46.945 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -58.779 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: 9 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -660.964635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.964635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.964635 (E_RNA) where: Base-Base interactions energy: -458.817 where: short stacking energy: -170.118 Base-Backbone interact. energy: -0.948 local terms energy: -201.199991 where: bonds (distance) C4'-P energy: -38.400 bonds (distance) P-C4' energy: -48.696 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -26.021 tors. eta vs tors. theta energy: -41.622 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: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -609.161445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.161445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.161445 (E_RNA) where: Base-Base interactions energy: -393.137 where: short stacking energy: -175.236 Base-Backbone interact. energy: -1.275 local terms energy: -214.749281 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -52.893 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: 7, replica: 8 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -492.585768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.585768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.585768 (E_RNA) where: Base-Base interactions energy: -309.223 where: short stacking energy: -133.360 Base-Backbone interact. energy: -1.226 local terms energy: -182.135963 where: bonds (distance) C4'-P energy: -39.543 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -37.071 flat angles P-C4'-P energy: -20.097 tors. eta vs tors. theta energy: -36.559 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: 7 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -353.730965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.730965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.730965 (E_RNA) where: Base-Base interactions energy: -206.381 where: short stacking energy: -122.481 Base-Backbone interact. energy: 1.573 local terms energy: -148.922673 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -36.810 flat angles C4'-P-C4' energy: -39.195 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -22.561 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: 9, replica: 5 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -295.267122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.267122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.267122 (E_RNA) where: Base-Base interactions energy: -154.467 where: short stacking energy: -62.511 Base-Backbone interact. energy: -0.360 local terms energy: -140.440476 where: bonds (distance) C4'-P energy: -40.536 bonds (distance) P-C4' energy: -39.742 flat angles C4'-P-C4' energy: -33.435 flat angles P-C4'-P energy: -19.216 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: 10, replica: 1 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -198.234740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.234740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.234740 (E_RNA) where: Base-Base interactions energy: -67.245 where: short stacking energy: -57.146 Base-Backbone interact. energy: -1.189 local terms energy: -129.801272 where: bonds (distance) C4'-P energy: -34.915 bonds (distance) P-C4' energy: -31.495 flat angles C4'-P-C4' energy: -37.411 flat angles P-C4'-P energy: -18.079 tors. eta vs tors. theta energy: -7.901 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: 1, replica: 10 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -759.724367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.724367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.724367 (E_RNA) where: Base-Base interactions energy: -516.980 where: short stacking energy: -237.953 Base-Backbone interact. energy: -0.993 local terms energy: -241.751808 where: bonds (distance) C4'-P energy: -41.541 bonds (distance) P-C4' energy: -41.462 flat angles C4'-P-C4' energy: -50.295 flat angles P-C4'-P energy: -33.535 tors. eta vs tors. theta energy: -74.919 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: 2, replica: 2 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -766.957232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.957232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.957232 (E_RNA) where: Base-Base interactions energy: -520.702 where: short stacking energy: -232.547 Base-Backbone interact. energy: -1.991 local terms energy: -244.264152 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -46.639 flat angles P-C4'-P energy: -33.945 tors. eta vs tors. theta energy: -70.045 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: 3, replica: 3 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -745.657141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.657141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.657141 (E_RNA) where: Base-Base interactions energy: -510.417 where: short stacking energy: -235.838 Base-Backbone interact. energy: 0.630 local terms energy: -235.870196 where: bonds (distance) C4'-P energy: -38.417 bonds (distance) P-C4' energy: -40.789 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -34.866 tors. eta vs tors. theta energy: -68.343 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: 4, replica: 6 ===================================== Write number: 156 Temperature: 1.050000 Total energy: -686.173594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.173594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.173594 (E_RNA) where: Base-Base interactions energy: -452.647 where: short stacking energy: -208.761 Base-Backbone interact. energy: 2.960 local terms energy: -236.486815 where: bonds (distance) C4'-P energy: -50.267 bonds (distance) P-C4' energy: -39.101 flat angles C4'-P-C4' energy: -50.507 flat angles P-C4'-P energy: -38.210 tors. eta vs tors. theta energy: -58.402 Dist. restrs. and SS energy: 0.000 (S_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: 156 Temperature: 1.100000 Total energy: -651.595142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.595142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.595142 (E_RNA) where: Base-Base interactions energy: -455.005 where: short stacking energy: -176.875 Base-Backbone interact. energy: -1.543 local terms energy: -195.046731 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -39.515 flat angles P-C4'-P energy: -32.202 tors. eta vs tors. theta energy: -40.226 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: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -598.915886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.915886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.915886 (E_RNA) where: Base-Base interactions energy: -396.386 where: short stacking energy: -174.063 Base-Backbone interact. energy: -0.788 local terms energy: -201.741326 where: bonds (distance) C4'-P energy: -47.843 bonds (distance) P-C4' energy: -38.373 flat angles C4'-P-C4' energy: -44.416 flat angles P-C4'-P energy: -24.052 tors. eta vs tors. theta energy: -47.057 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: 7, replica: 8 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -504.848083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.848083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.848083 (E_RNA) where: Base-Base interactions energy: -318.082 where: short stacking energy: -163.895 Base-Backbone interact. energy: -0.929 local terms energy: -185.837090 where: bonds (distance) C4'-P energy: -42.832 bonds (distance) P-C4' energy: -38.261 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -20.778 tors. eta vs tors. theta energy: -39.673 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: 8, replica: 7 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -324.135043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.135043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.135043 (E_RNA) where: Base-Base interactions energy: -173.051 where: short stacking energy: -97.599 Base-Backbone interact. energy: -1.031 local terms energy: -150.053575 where: bonds (distance) C4'-P energy: -39.554 bonds (distance) P-C4' energy: -41.672 flat angles C4'-P-C4' energy: -33.173 flat angles P-C4'-P energy: -20.077 tors. eta vs tors. theta energy: -15.577 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: 9, replica: 5 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -332.900547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.900547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.900547 (E_RNA) where: Base-Base interactions energy: -188.861 where: short stacking energy: -103.476 Base-Backbone interact. energy: 0.777 local terms energy: -144.816420 where: bonds (distance) C4'-P energy: -37.717 bonds (distance) P-C4' energy: -38.594 flat angles C4'-P-C4' energy: -26.748 flat angles P-C4'-P energy: -21.619 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: 10, replica: 1 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -203.295374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.295374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.295374 (E_RNA) where: Base-Base interactions energy: -81.316 where: short stacking energy: -71.489 Base-Backbone interact. energy: 0.429 local terms energy: -122.408099 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -22.470 flat angles P-C4'-P energy: -20.371 tors. eta vs tors. theta energy: -1.352 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: 10 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -762.098236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.098236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.098236 (E_RNA) where: Base-Base interactions energy: -512.080 where: short stacking energy: -226.542 Base-Backbone interact. energy: -1.574 local terms energy: -248.443993 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -45.053 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -78.541 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: 2 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -769.273053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.273053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.273053 (E_RNA) where: Base-Base interactions energy: -525.301 where: short stacking energy: -236.556 Base-Backbone interact. energy: -0.124 local terms energy: -243.847526 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -49.745 flat angles P-C4'-P energy: -41.242 tors. eta vs tors. theta energy: -70.774 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: 3, replica: 3 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -752.156341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.156341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.156341 (E_RNA) where: Base-Base interactions energy: -516.749 where: short stacking energy: -213.878 Base-Backbone interact. energy: -0.857 local terms energy: -234.551042 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -33.144 tors. eta vs tors. theta energy: -68.900 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -671.799527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.799527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.799527 (E_RNA) where: Base-Base interactions energy: -459.849 where: short stacking energy: -181.241 Base-Backbone interact. energy: -0.930 local terms energy: -211.019748 where: bonds (distance) C4'-P energy: -34.173 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -51.390 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -52.309 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: 6 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -654.304735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.304735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.304735 (E_RNA) where: Base-Base interactions energy: -431.364 where: short stacking energy: -195.239 Base-Backbone interact. energy: -0.283 local terms energy: -222.657579 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -49.184 flat angles C4'-P-C4' energy: -49.450 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -51.266 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: 157 Temperature: 1.150000 Total energy: -617.697039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.697039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.697039 (E_RNA) where: Base-Base interactions energy: -395.950 where: short stacking energy: -182.984 Base-Backbone interact. energy: -1.209 local terms energy: -220.538868 where: bonds (distance) C4'-P energy: -44.205 bonds (distance) P-C4' energy: -46.946 flat angles C4'-P-C4' energy: -42.351 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -60.144 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: 7, replica: 8 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -510.470666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.470666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.470666 (E_RNA) where: Base-Base interactions energy: -328.996 where: short stacking energy: -173.749 Base-Backbone interact. energy: -0.156 local terms energy: -181.318629 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -43.182 flat angles P-C4'-P energy: -19.933 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: 8, replica: 7 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -345.653745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.653745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.653745 (E_RNA) where: Base-Base interactions energy: -189.672 where: short stacking energy: -116.335 Base-Backbone interact. energy: -0.125 local terms energy: -155.856459 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -40.781 flat angles C4'-P-C4' energy: -33.636 flat angles P-C4'-P energy: -25.003 tors. eta vs tors. theta energy: -18.025 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: 9, replica: 5 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -350.739960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.739960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.739960 (E_RNA) where: Base-Base interactions energy: -199.746 where: short stacking energy: -98.189 Base-Backbone interact. energy: -0.596 local terms energy: -150.398060 where: bonds (distance) C4'-P energy: -29.123 bonds (distance) P-C4' energy: -39.865 flat angles C4'-P-C4' energy: -36.155 flat angles P-C4'-P energy: -27.406 tors. eta vs tors. theta energy: -17.849 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: 10, replica: 1 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -207.297121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.297121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.297121 (E_RNA) where: Base-Base interactions energy: -83.433 where: short stacking energy: -64.745 Base-Backbone interact. energy: -0.693 local terms energy: -123.170987 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -30.422 flat angles P-C4'-P energy: -15.153 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: 1, replica: 2 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -776.462883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.462883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.462883 (E_RNA) where: Base-Base interactions energy: -533.410 where: short stacking energy: -229.899 Base-Backbone interact. energy: -0.441 local terms energy: -242.611826 where: bonds (distance) C4'-P energy: -47.433 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -38.552 tors. eta vs tors. theta energy: -61.785 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -742.838047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.838047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.838047 (E_RNA) where: Base-Base interactions energy: -489.680 where: short stacking energy: -228.627 Base-Backbone interact. energy: -1.666 local terms energy: -251.492350 where: bonds (distance) C4'-P energy: -46.124 bonds (distance) P-C4' energy: -50.930 flat angles C4'-P-C4' energy: -49.744 flat angles P-C4'-P energy: -37.954 tors. eta vs tors. theta energy: -66.740 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: 158 Temperature: 1.000000 Total energy: -716.902448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.902448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.902448 (E_RNA) where: Base-Base interactions energy: -485.423 where: short stacking energy: -212.432 Base-Backbone interact. energy: -0.162 local terms energy: -231.317698 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -38.579 flat angles C4'-P-C4' energy: -50.690 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -68.908 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: 4, replica: 9 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -687.623726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.623726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.623726 (E_RNA) where: Base-Base interactions energy: -487.369 where: short stacking energy: -193.952 Base-Backbone interact. energy: 1.774 local terms energy: -202.029337 where: bonds (distance) C4'-P energy: -39.547 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -42.184 flat angles P-C4'-P energy: -31.970 tors. eta vs tors. theta energy: -48.782 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: 5, replica: 6 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -652.027544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.027544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.027544 (E_RNA) where: Base-Base interactions energy: -444.397 where: short stacking energy: -184.490 Base-Backbone interact. energy: -0.299 local terms energy: -207.331816 where: bonds (distance) C4'-P energy: -40.405 bonds (distance) P-C4' energy: -39.452 flat angles C4'-P-C4' energy: -46.025 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -55.773 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: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -583.098740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.098740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.098740 (E_RNA) where: Base-Base interactions energy: -377.822 where: short stacking energy: -178.396 Base-Backbone interact. energy: -0.405 local terms energy: -204.871356 where: bonds (distance) C4'-P energy: -34.221 bonds (distance) P-C4' energy: -39.364 flat angles C4'-P-C4' energy: -44.474 flat angles P-C4'-P energy: -28.016 tors. eta vs tors. theta energy: -58.796 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: 8 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -514.135436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.135436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.135436 (E_RNA) where: Base-Base interactions energy: -332.892 where: short stacking energy: -154.898 Base-Backbone interact. energy: 0.467 local terms energy: -181.711257 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -37.291 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -35.993 tors. eta vs tors. theta energy: -40.255 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: 7 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -360.284131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.284131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.284131 (E_RNA) where: Base-Base interactions energy: -198.233 where: short stacking energy: -106.659 Base-Backbone interact. energy: -0.404 local terms energy: -161.647708 where: bonds (distance) C4'-P energy: -35.399 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -40.976 flat angles P-C4'-P energy: -26.328 tors. eta vs tors. theta energy: -20.027 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: 5 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -354.321249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.321249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.321249 (E_RNA) where: Base-Base interactions energy: -197.783 where: short stacking energy: -101.698 Base-Backbone interact. energy: -0.629 local terms energy: -155.909536 where: bonds (distance) C4'-P energy: -29.208 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -32.652 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -17.412 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: 10, replica: 1 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -197.726789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.726789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.726789 (E_RNA) where: Base-Base interactions energy: -67.477 where: short stacking energy: -60.885 Base-Backbone interact. energy: -1.255 local terms energy: -128.995190 where: bonds (distance) C4'-P energy: -28.545 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -38.765 flat angles P-C4'-P energy: -17.358 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: 1, replica: 2 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -787.696049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.696049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.696049 (E_RNA) where: Base-Base interactions energy: -536.466 where: short stacking energy: -236.566 Base-Backbone interact. energy: -1.142 local terms energy: -250.088329 where: bonds (distance) C4'-P energy: -40.986 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -40.546 tors. eta vs tors. theta energy: -69.433 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: 2, replica: 3 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -742.239857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.239857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.239857 (E_RNA) where: Base-Base interactions energy: -515.922 where: short stacking energy: -222.270 Base-Backbone interact. energy: -0.672 local terms energy: -225.646388 where: bonds (distance) C4'-P energy: -36.454 bonds (distance) P-C4' energy: -51.425 flat angles C4'-P-C4' energy: -47.549 flat angles P-C4'-P energy: -26.632 tors. eta vs tors. theta energy: -63.586 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: 10 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -715.248089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.248089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.248089 (E_RNA) where: Base-Base interactions energy: -482.972 where: short stacking energy: -214.242 Base-Backbone interact. energy: 0.345 local terms energy: -232.620996 where: bonds (distance) C4'-P energy: -37.097 bonds (distance) P-C4' energy: -46.907 flat angles C4'-P-C4' energy: -53.635 flat angles P-C4'-P energy: -28.196 tors. eta vs tors. theta energy: -66.786 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: 4, replica: 6 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -730.913669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.913669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.913669 (E_RNA) where: Base-Base interactions energy: -499.663 where: short stacking energy: -220.148 Base-Backbone interact. energy: -0.997 local terms energy: -230.253900 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -45.264 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -33.259 tors. eta vs tors. theta energy: -60.534 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: 5, replica: 9 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -660.014811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.014811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.014811 (E_RNA) where: Base-Base interactions energy: -460.550 where: short stacking energy: -166.895 Base-Backbone interact. energy: 4.143 local terms energy: -203.608297 where: bonds (distance) C4'-P energy: -39.955 bonds (distance) P-C4' energy: -37.058 flat angles C4'-P-C4' energy: -46.456 flat angles P-C4'-P energy: -33.775 tors. eta vs tors. theta energy: -46.365 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: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -571.306265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.306265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.306265 (E_RNA) where: Base-Base interactions energy: -384.156 where: short stacking energy: -183.560 Base-Backbone interact. energy: -1.113 local terms energy: -186.036325 where: bonds (distance) C4'-P energy: -41.764 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -44.543 flat angles P-C4'-P energy: -21.691 tors. eta vs tors. theta energy: -39.331 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: 8 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -530.091771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.091771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.091771 (E_RNA) where: Base-Base interactions energy: -346.110 where: short stacking energy: -155.305 Base-Backbone interact. energy: -0.745 local terms energy: -183.236388 where: bonds (distance) C4'-P energy: -37.930 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -21.011 tors. eta vs tors. theta energy: -48.052 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: 8, replica: 5 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -354.545649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.545649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.545649 (E_RNA) where: Base-Base interactions energy: -206.419 where: short stacking energy: -118.087 Base-Backbone interact. energy: -0.283 local terms energy: -147.843773 where: bonds (distance) C4'-P energy: -32.499 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -27.569 flat angles P-C4'-P energy: -17.845 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: 9, replica: 7 ===================================== Write number: 159 Temperature: 1.300000 Total energy: -328.699929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.699929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.699929 (E_RNA) where: Base-Base interactions energy: -190.980 where: short stacking energy: -92.714 Base-Backbone interact. energy: 1.151 local terms energy: -138.870804 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -35.765 flat angles C4'-P-C4' energy: -35.873 flat angles P-C4'-P energy: -18.765 tors. eta vs tors. theta energy: -8.778 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: 10, replica: 1 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -206.469882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.469882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.469882 (E_RNA) where: Base-Base interactions energy: -80.260 where: short stacking energy: -51.467 Base-Backbone interact. energy: -0.586 local terms energy: -125.623571 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -37.496 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -22.477 tors. eta vs tors. theta energy: 6.166 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: 2 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -790.188022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.188022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.188022 (E_RNA) where: Base-Base interactions energy: -545.857 where: short stacking energy: -241.583 Base-Backbone interact. energy: -0.543 local terms energy: -243.787799 where: bonds (distance) C4'-P energy: -45.654 bonds (distance) P-C4' energy: -43.935 flat angles C4'-P-C4' energy: -49.203 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -70.995 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: 2, replica: 3 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -733.038617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.038617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.038617 (E_RNA) where: Base-Base interactions energy: -499.628 where: short stacking energy: -207.313 Base-Backbone interact. energy: -1.188 local terms energy: -232.222225 where: bonds (distance) C4'-P energy: -40.971 bonds (distance) P-C4' energy: -43.506 flat angles C4'-P-C4' energy: -49.573 flat angles P-C4'-P energy: -29.918 tors. eta vs tors. theta energy: -68.255 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: 3, replica: 6 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -765.753009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.753009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.753009 (E_RNA) where: Base-Base interactions energy: -521.565 where: short stacking energy: -233.243 Base-Backbone interact. energy: 0.373 local terms energy: -244.560741 where: bonds (distance) C4'-P energy: -41.101 bonds (distance) P-C4' energy: -48.342 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -34.867 tors. eta vs tors. theta energy: -71.983 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: 4, replica: 10 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -707.358885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.358885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.358885 (E_RNA) where: Base-Base interactions energy: -473.257 where: short stacking energy: -208.707 Base-Backbone interact. energy: -0.704 local terms energy: -233.397099 where: bonds (distance) C4'-P energy: -40.063 bonds (distance) P-C4' energy: -44.186 flat angles C4'-P-C4' energy: -54.528 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -59.899 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: 5, replica: 9 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -665.769922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.769922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.769922 (E_RNA) where: Base-Base interactions energy: -471.748 where: short stacking energy: -174.838 Base-Backbone interact. energy: 1.611 local terms energy: -195.632535 where: bonds (distance) C4'-P energy: -44.332 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -41.992 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -41.842 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: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -592.964648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.964648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.964648 (E_RNA) where: Base-Base interactions energy: -394.585 where: short stacking energy: -161.271 Base-Backbone interact. energy: -1.595 local terms energy: -196.784638 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -48.321 flat angles P-C4'-P energy: -29.805 tors. eta vs tors. theta energy: -41.087 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: 7, replica: 8 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -527.094448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.094448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.094448 (E_RNA) where: Base-Base interactions energy: -353.041 where: short stacking energy: -160.260 Base-Backbone interact. energy: -0.177 local terms energy: -173.876866 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -18.159 tors. eta vs tors. theta energy: -45.231 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: 8, replica: 5 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -360.805137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.805137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.805137 (E_RNA) where: Base-Base interactions energy: -205.387 where: short stacking energy: -103.574 Base-Backbone interact. energy: -0.639 local terms energy: -154.778882 where: bonds (distance) C4'-P energy: -40.075 bonds (distance) P-C4' energy: -38.924 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -18.560 tors. eta vs tors. theta energy: -14.804 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: 9, replica: 7 ===================================== Write number: 160 Temperature: 1.300000 Total energy: -340.168783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.168783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.168783 (E_RNA) where: Base-Base interactions energy: -184.391 where: short stacking energy: -99.832 Base-Backbone interact. energy: -1.421 local terms energy: -154.356703 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -39.513 flat angles C4'-P-C4' energy: -35.654 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -13.208 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: 1 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -195.957666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.957666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.957666 (E_RNA) where: Base-Base interactions energy: -75.811 where: short stacking energy: -66.587 Base-Backbone interact. energy: -1.653 local terms energy: -118.494118 where: bonds (distance) C4'-P energy: -29.349 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -25.946 flat angles P-C4'-P energy: -25.670 tors. eta vs tors. theta energy: 1.496 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: 2 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -789.102913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.102913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.102913 (E_RNA) where: Base-Base interactions energy: -539.556 where: short stacking energy: -225.834 Base-Backbone interact. energy: -0.210 local terms energy: -249.337575 where: bonds (distance) C4'-P energy: -43.972 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -53.940 flat angles P-C4'-P energy: -36.400 tors. eta vs tors. theta energy: -68.955 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: 6 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -779.868920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.868920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.868920 (E_RNA) where: Base-Base interactions energy: -517.971 where: short stacking energy: -232.536 Base-Backbone interact. energy: -0.220 local terms energy: -261.678210 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -55.190 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -76.568 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: 3 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -709.064170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.064170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.064170 (E_RNA) where: Base-Base interactions energy: -477.470 where: short stacking energy: -194.163 Base-Backbone interact. energy: -0.791 local terms energy: -230.803255 where: bonds (distance) C4'-P energy: -37.505 bonds (distance) P-C4' energy: -48.440 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -35.033 tors. eta vs tors. theta energy: -63.846 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: 4, replica: 10 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -726.218618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.218618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.218618 (E_RNA) where: Base-Base interactions energy: -488.769 where: short stacking energy: -217.563 Base-Backbone interact. energy: -0.675 local terms energy: -236.774378 where: bonds (distance) C4'-P energy: -37.214 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -32.866 tors. eta vs tors. theta energy: -69.245 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: 9 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -644.946218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.946218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.946218 (E_RNA) where: Base-Base interactions energy: -444.092 where: short stacking energy: -182.872 Base-Backbone interact. energy: -2.485 local terms energy: -198.368676 where: bonds (distance) C4'-P energy: -38.784 bonds (distance) P-C4' energy: -38.509 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -37.243 tors. eta vs tors. theta energy: -42.892 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -602.721027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.721027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.721027 (E_RNA) where: Base-Base interactions energy: -400.528 where: short stacking energy: -172.748 Base-Backbone interact. energy: -3.461 local terms energy: -198.731764 where: bonds (distance) C4'-P energy: -37.373 bonds (distance) P-C4' energy: -36.396 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -29.872 tors. eta vs tors. theta energy: -43.931 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: 7, replica: 8 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -516.153225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.153225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.153225 (E_RNA) where: Base-Base interactions energy: -326.570 where: short stacking energy: -142.785 Base-Backbone interact. energy: -1.470 local terms energy: -188.113254 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -36.067 flat angles C4'-P-C4' energy: -42.113 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -38.354 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: 7 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -332.678510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.678510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.678510 (E_RNA) where: Base-Base interactions energy: -176.569 where: short stacking energy: -98.895 Base-Backbone interact. energy: 1.077 local terms energy: -157.186598 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -20.996 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -346.511631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.511631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.511631 (E_RNA) where: Base-Base interactions energy: -194.340 where: short stacking energy: -88.536 Base-Backbone interact. energy: 1.075 local terms energy: -153.246630 where: bonds (distance) C4'-P energy: -47.098 bonds (distance) P-C4' energy: -30.039 flat angles C4'-P-C4' energy: -39.667 flat angles P-C4'-P energy: -23.154 tors. eta vs tors. theta energy: -13.289 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: 10, replica: 1 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -191.371089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.371089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.371089 (E_RNA) where: Base-Base interactions energy: -54.819 where: short stacking energy: -53.515 Base-Backbone interact. energy: -0.562 local terms energy: -135.989928 where: bonds (distance) C4'-P energy: -30.515 bonds (distance) P-C4' energy: -31.310 flat angles C4'-P-C4' energy: -39.755 flat angles P-C4'-P energy: -21.396 tors. eta vs tors. theta energy: -13.014 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: 1, replica: 6 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -796.338390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.338390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.338390 (E_RNA) where: Base-Base interactions energy: -544.575 where: short stacking energy: -247.709 Base-Backbone interact. energy: -0.770 local terms energy: -250.993690 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -34.663 tors. eta vs tors. theta energy: -79.848 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: 2, replica: 2 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -767.826060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.826060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.826060 (E_RNA) where: Base-Base interactions energy: -521.349 where: short stacking energy: -228.561 Base-Backbone interact. energy: 0.178 local terms energy: -246.654994 where: bonds (distance) C4'-P energy: -54.483 bonds (distance) P-C4' energy: -48.508 flat angles C4'-P-C4' energy: -45.990 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -67.370 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: 3, replica: 3 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -706.581283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.581283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.581283 (E_RNA) where: Base-Base interactions energy: -478.158 where: short stacking energy: -208.047 Base-Backbone interact. energy: -0.153 local terms energy: -228.270244 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -46.921 flat angles C4'-P-C4' energy: -50.415 flat angles P-C4'-P energy: -30.204 tors. eta vs tors. theta energy: -58.266 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: 4, replica: 10 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -693.768973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.768973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.768973 (E_RNA) where: Base-Base interactions energy: -465.978 where: short stacking energy: -202.741 Base-Backbone interact. energy: -1.143 local terms energy: -226.647415 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -48.281 flat angles C4'-P-C4' energy: -49.374 flat angles P-C4'-P energy: -24.923 tors. eta vs tors. theta energy: -64.107 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: 5, replica: 4 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -660.153784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.153784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.153784 (E_RNA) where: Base-Base interactions energy: -440.000 where: short stacking energy: -181.413 Base-Backbone interact. energy: 1.727 local terms energy: -221.880175 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -43.222 flat angles C4'-P-C4' energy: -44.534 flat angles P-C4'-P energy: -35.170 tors. eta vs tors. theta energy: -51.568 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: 6, replica: 9 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -630.522902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.522902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.522902 (E_RNA) where: Base-Base interactions energy: -438.446 where: short stacking energy: -163.450 Base-Backbone interact. energy: -0.625 local terms energy: -191.452203 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -48.485 flat angles C4'-P-C4' energy: -39.901 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -39.992 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: 8 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -541.844860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.844860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.844860 (E_RNA) where: Base-Base interactions energy: -347.133 where: short stacking energy: -153.508 Base-Backbone interact. energy: -0.648 local terms energy: -194.063039 where: bonds (distance) C4'-P energy: -48.992 bonds (distance) P-C4' energy: -39.049 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -40.743 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: 8, replica: 7 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -343.540498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.540498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.540498 (E_RNA) where: Base-Base interactions energy: -190.470 where: short stacking energy: -98.773 Base-Backbone interact. energy: 2.402 local terms energy: -155.473063 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -32.153 flat angles C4'-P-C4' energy: -43.922 flat angles P-C4'-P energy: -22.208 tors. eta vs tors. theta energy: -16.240 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: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -339.527552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.527552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.527552 (E_RNA) where: Base-Base interactions energy: -188.667 where: short stacking energy: -92.959 Base-Backbone interact. energy: 1.864 local terms energy: -152.724465 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -41.623 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -23.760 tors. eta vs tors. theta energy: -11.350 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: 10, replica: 1 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -221.914008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.914008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.914008 (E_RNA) where: Base-Base interactions energy: -89.369 where: short stacking energy: -86.385 Base-Backbone interact. energy: -0.720 local terms energy: -131.825548 where: bonds (distance) C4'-P energy: -32.800 bonds (distance) P-C4' energy: -33.129 flat angles C4'-P-C4' energy: -25.890 flat angles P-C4'-P energy: -27.191 tors. eta vs tors. theta energy: -12.817 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: 6 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -810.251006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.251006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.251006 (E_RNA) where: Base-Base interactions energy: -550.270 where: short stacking energy: -251.592 Base-Backbone interact. energy: -0.569 local terms energy: -259.411930 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -50.042 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -38.976 tors. eta vs tors. theta energy: -76.612 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: 2 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -752.976149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.976149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.976149 (E_RNA) where: Base-Base interactions energy: -510.430 where: short stacking energy: -230.392 Base-Backbone interact. energy: -0.701 local terms energy: -241.844645 where: bonds (distance) C4'-P energy: -46.995 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -46.292 flat angles P-C4'-P energy: -34.986 tors. eta vs tors. theta energy: -65.150 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: 163 Temperature: 1.000000 Total energy: -704.070135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.070135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.070135 (E_RNA) where: Base-Base interactions energy: -484.529 where: short stacking energy: -207.567 Base-Backbone interact. energy: -0.673 local terms energy: -218.868156 where: bonds (distance) C4'-P energy: -42.641 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -46.984 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -61.648 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: 4 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -671.305538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.305538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.305538 (E_RNA) where: Base-Base interactions energy: -453.430 where: short stacking energy: -195.125 Base-Backbone interact. energy: 2.731 local terms energy: -220.606178 where: bonds (distance) C4'-P energy: -50.506 bonds (distance) P-C4' energy: -37.500 flat angles C4'-P-C4' energy: -49.228 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -48.231 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: 163 Temperature: 1.100000 Total energy: -697.137082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.137082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.137082 (E_RNA) where: Base-Base interactions energy: -472.969 where: short stacking energy: -219.250 Base-Backbone interact. energy: -0.836 local terms energy: -223.331851 where: bonds (distance) C4'-P energy: -36.437 bonds (distance) P-C4' energy: -34.650 flat angles C4'-P-C4' energy: -44.603 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -73.889 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: 9 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -640.010077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.010077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.010077 (E_RNA) where: Base-Base interactions energy: -431.909 where: short stacking energy: -174.066 Base-Backbone interact. energy: -3.426 local terms energy: -204.675477 where: bonds (distance) C4'-P energy: -40.668 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -35.904 tors. eta vs tors. theta energy: -37.481 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: 7, replica: 8 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -560.194974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.194974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.194974 (E_RNA) where: Base-Base interactions energy: -366.607 where: short stacking energy: -156.480 Base-Backbone interact. energy: 0.472 local terms energy: -194.060332 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -43.673 flat angles C4'-P-C4' energy: -34.394 flat angles P-C4'-P energy: -29.195 tors. eta vs tors. theta energy: -40.755 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: 7 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -370.122667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.122667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.122667 (E_RNA) where: Base-Base interactions energy: -209.708 where: short stacking energy: -103.936 Base-Backbone interact. energy: -1.800 local terms energy: -158.614251 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -41.495 flat angles C4'-P-C4' energy: -39.270 flat angles P-C4'-P energy: -27.482 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: 9, replica: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -273.594929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.594929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.594929 (E_RNA) where: Base-Base interactions energy: -130.029 where: short stacking energy: -76.692 Base-Backbone interact. energy: -0.027 local terms energy: -143.539757 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -44.122 flat angles C4'-P-C4' energy: -32.094 flat angles P-C4'-P energy: -28.353 tors. eta vs tors. theta energy: 2.919 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: 10, replica: 1 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -193.325691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.325691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.325691 (E_RNA) where: Base-Base interactions energy: -61.519 where: short stacking energy: -53.186 Base-Backbone interact. energy: -1.559 local terms energy: -130.247983 where: bonds (distance) C4'-P energy: -38.290 bonds (distance) P-C4' energy: -45.432 flat angles C4'-P-C4' energy: -36.833 flat angles P-C4'-P energy: -13.095 tors. eta vs tors. theta energy: 3.401 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: 2 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -784.071213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.071213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.071213 (E_RNA) where: Base-Base interactions energy: -535.589 where: short stacking energy: -228.546 Base-Backbone interact. energy: -1.033 local terms energy: -247.448831 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -49.187 flat angles C4'-P-C4' energy: -46.627 flat angles P-C4'-P energy: -38.888 tors. eta vs tors. theta energy: -64.384 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: 6 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -801.016537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.016537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.016537 (E_RNA) where: Base-Base interactions energy: -546.841 where: short stacking energy: -242.983 Base-Backbone interact. energy: 4.281 local terms energy: -258.456988 where: bonds (distance) C4'-P energy: -45.644 bonds (distance) P-C4' energy: -45.063 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -76.073 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: 4 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -688.669709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.669709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.669709 (E_RNA) where: Base-Base interactions energy: -471.342 where: short stacking energy: -212.652 Base-Backbone interact. energy: -0.608 local terms energy: -216.719864 where: bonds (distance) C4'-P energy: -38.103 bonds (distance) P-C4' energy: -38.300 flat angles C4'-P-C4' energy: -55.094 flat angles P-C4'-P energy: -31.549 tors. eta vs tors. theta energy: -53.674 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: 4, replica: 3 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -707.636993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.636993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.636993 (E_RNA) where: Base-Base interactions energy: -477.527 where: short stacking energy: -209.688 Base-Backbone interact. energy: -0.163 local terms energy: -229.946748 where: bonds (distance) C4'-P energy: -37.542 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -52.528 flat angles P-C4'-P energy: -31.495 tors. eta vs tors. theta energy: -61.549 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: 10 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -687.765600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.765600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.765600 (E_RNA) where: Base-Base interactions energy: -471.370 where: short stacking energy: -215.301 Base-Backbone interact. energy: -0.015 local terms energy: -216.379825 where: bonds (distance) C4'-P energy: -36.884 bonds (distance) P-C4' energy: -36.674 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -24.484 tors. eta vs tors. theta energy: -69.965 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: 6, replica: 9 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -653.586898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.586898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.586898 (E_RNA) where: Base-Base interactions energy: -457.311 where: short stacking energy: -182.640 Base-Backbone interact. energy: 7.178 local terms energy: -203.454205 where: bonds (distance) C4'-P energy: -42.764 bonds (distance) P-C4' energy: -51.817 flat angles C4'-P-C4' energy: -48.853 flat angles P-C4'-P energy: -15.732 tors. eta vs tors. theta energy: -44.288 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: 8 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -557.691198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.691198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.691198 (E_RNA) where: Base-Base interactions energy: -367.859 where: short stacking energy: -170.593 Base-Backbone interact. energy: -2.378 local terms energy: -187.454998 where: bonds (distance) C4'-P energy: -19.542 bonds (distance) P-C4' energy: -44.798 flat angles C4'-P-C4' energy: -35.558 flat angles P-C4'-P energy: -29.088 tors. eta vs tors. theta energy: -58.470 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: 7 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -354.604045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.604045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.604045 (E_RNA) where: Base-Base interactions energy: -170.884 where: short stacking energy: -97.683 Base-Backbone interact. energy: -1.893 local terms energy: -181.826957 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -49.949 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -19.848 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: 9, replica: 5 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -295.382222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.382222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.382222 (E_RNA) where: Base-Base interactions energy: -163.869 where: short stacking energy: -92.401 Base-Backbone interact. energy: -1.046 local terms energy: -130.467549 where: bonds (distance) C4'-P energy: -31.623 bonds (distance) P-C4' energy: -36.820 flat angles C4'-P-C4' energy: -25.917 flat angles P-C4'-P energy: -20.399 tors. eta vs tors. theta energy: -15.708 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: 1 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -201.895541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.895541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.895541 (E_RNA) where: Base-Base interactions energy: -73.247 where: short stacking energy: -65.943 Base-Backbone interact. energy: 1.007 local terms energy: -129.656312 where: bonds (distance) C4'-P energy: -25.130 bonds (distance) P-C4' energy: -41.521 flat angles C4'-P-C4' energy: -35.763 flat angles P-C4'-P energy: -24.712 tors. eta vs tors. theta energy: -2.530 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: 2 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -792.200517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.200517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.200517 (E_RNA) where: Base-Base interactions energy: -548.092 where: short stacking energy: -240.416 Base-Backbone interact. energy: -0.895 local terms energy: -243.213720 where: bonds (distance) C4'-P energy: -41.247 bonds (distance) P-C4' energy: -46.229 flat angles C4'-P-C4' energy: -52.751 flat angles P-C4'-P energy: -33.044 tors. eta vs tors. theta energy: -69.942 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: 2, replica: 6 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -806.143889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.143889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.143889 (E_RNA) where: Base-Base interactions energy: -561.315 where: short stacking energy: -239.697 Base-Backbone interact. energy: 0.558 local terms energy: -245.387142 where: bonds (distance) C4'-P energy: -41.065 bonds (distance) P-C4' energy: -37.864 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -37.330 tors. eta vs tors. theta energy: -78.397 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: 3, replica: 4 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -671.556919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.556919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.556919 (E_RNA) where: Base-Base interactions energy: -444.693 where: short stacking energy: -192.584 Base-Backbone interact. energy: -2.003 local terms energy: -224.860872 where: bonds (distance) C4'-P energy: -49.024 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -32.929 tors. eta vs tors. theta energy: -52.865 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: 10 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -705.790944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.790944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.790944 (E_RNA) where: Base-Base interactions energy: -470.183 where: short stacking energy: -204.822 Base-Backbone interact. energy: -0.620 local terms energy: -234.988192 where: bonds (distance) C4'-P energy: -48.042 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -51.798 flat angles P-C4'-P energy: -34.128 tors. eta vs tors. theta energy: -61.027 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: 5, replica: 3 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -688.037991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.037991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.037991 (E_RNA) where: Base-Base interactions energy: -466.700 where: short stacking energy: -201.780 Base-Backbone interact. energy: -0.474 local terms energy: -220.863710 where: bonds (distance) C4'-P energy: -40.208 bonds (distance) P-C4' energy: -39.318 flat angles C4'-P-C4' energy: -49.507 flat angles P-C4'-P energy: -32.129 tors. eta vs tors. theta energy: -59.702 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: 165 Temperature: 1.150000 Total energy: -671.139560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.139560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.139560 (E_RNA) where: Base-Base interactions energy: -468.176 where: short stacking energy: -175.308 Base-Backbone interact. energy: -1.060 local terms energy: -201.903476 where: bonds (distance) C4'-P energy: -37.836 bonds (distance) P-C4' energy: -40.323 flat angles C4'-P-C4' energy: -40.720 flat angles P-C4'-P energy: -34.412 tors. eta vs tors. theta energy: -48.611 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: 8 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -570.189048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.189048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.189048 (E_RNA) where: Base-Base interactions energy: -365.301 where: short stacking energy: -167.912 Base-Backbone interact. energy: -0.773 local terms energy: -204.114991 where: bonds (distance) C4'-P energy: -37.410 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -28.618 tors. eta vs tors. theta energy: -47.501 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: 8, replica: 7 ===================================== Write number: 165 Temperature: 1.250000 Total energy: -408.233141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.233141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.233141 (E_RNA) where: Base-Base interactions energy: -244.053 where: short stacking energy: -113.059 Base-Backbone interact. energy: -2.610 local terms energy: -161.570070 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -48.868 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -18.861 tors. eta vs tors. theta energy: -24.614 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: 9, replica: 5 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -298.511732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.511732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.511732 (E_RNA) where: Base-Base interactions energy: -152.955 where: short stacking energy: -90.492 Base-Backbone interact. energy: -0.249 local terms energy: -145.307283 where: bonds (distance) C4'-P energy: -33.064 bonds (distance) P-C4' energy: -44.730 flat angles C4'-P-C4' energy: -40.636 flat angles P-C4'-P energy: -12.680 tors. eta vs tors. theta energy: -14.197 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: 1 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -199.555410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.555410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.555410 (E_RNA) where: Base-Base interactions energy: -53.738 where: short stacking energy: -50.059 Base-Backbone interact. energy: 0.812 local terms energy: -146.629485 where: bonds (distance) C4'-P energy: -40.020 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -38.331 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -4.033 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: 1, replica: 6 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -814.390782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.390782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.390782 (E_RNA) where: Base-Base interactions energy: -566.399 where: short stacking energy: -247.737 Base-Backbone interact. energy: -0.177 local terms energy: -247.814624 where: bonds (distance) C4'-P energy: -37.995 bonds (distance) P-C4' energy: -47.341 flat angles C4'-P-C4' energy: -50.005 flat angles P-C4'-P energy: -39.623 tors. eta vs tors. theta energy: -72.851 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: 2 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -772.142814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.142814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.142814 (E_RNA) where: Base-Base interactions energy: -524.058 where: short stacking energy: -219.300 Base-Backbone interact. energy: -0.700 local terms energy: -247.384534 where: bonds (distance) C4'-P energy: -46.525 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -49.619 flat angles P-C4'-P energy: -40.155 tors. eta vs tors. theta energy: -71.901 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: 3, replica: 10 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -733.966524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.966524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.966524 (E_RNA) where: Base-Base interactions energy: -498.499 where: short stacking energy: -243.427 Base-Backbone interact. energy: 0.212 local terms energy: -235.679399 where: bonds (distance) C4'-P energy: -38.621 bonds (distance) P-C4' energy: -42.742 flat angles C4'-P-C4' energy: -53.976 flat angles P-C4'-P energy: -30.291 tors. eta vs tors. theta energy: -70.050 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: 4 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -661.849133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.849133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.849133 (E_RNA) where: Base-Base interactions energy: -442.369 where: short stacking energy: -188.246 Base-Backbone interact. energy: -0.287 local terms energy: -219.193196 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -47.086 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -50.587 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: 5, replica: 9 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -668.114970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.114970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.114970 (E_RNA) where: Base-Base interactions energy: -467.178 where: short stacking energy: -189.195 Base-Backbone interact. energy: -0.085 local terms energy: -200.851379 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -32.796 flat angles C4'-P-C4' energy: -49.759 flat angles P-C4'-P energy: -19.426 tors. eta vs tors. theta energy: -52.163 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -684.447504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.447504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.447504 (E_RNA) where: Base-Base interactions energy: -469.749 where: short stacking energy: -198.841 Base-Backbone interact. energy: -0.794 local terms energy: -213.904894 where: bonds (distance) C4'-P energy: -42.875 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -36.439 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -56.899 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: 7, replica: 8 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -543.724342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.724342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.724342 (E_RNA) where: Base-Base interactions energy: -349.114 where: short stacking energy: -168.054 Base-Backbone interact. energy: -0.442 local terms energy: -194.167995 where: bonds (distance) C4'-P energy: -35.730 bonds (distance) P-C4' energy: -38.009 flat angles C4'-P-C4' energy: -43.598 flat angles P-C4'-P energy: -27.272 tors. eta vs tors. theta energy: -49.559 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: 7 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -473.960245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.960245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.960245 (E_RNA) where: Base-Base interactions energy: -315.660 where: short stacking energy: -140.158 Base-Backbone interact. energy: 0.485 local terms energy: -158.785244 where: bonds (distance) C4'-P energy: -34.248 bonds (distance) P-C4' energy: -33.435 flat angles C4'-P-C4' energy: -20.873 flat angles P-C4'-P energy: -36.969 tors. eta vs tors. theta energy: -33.260 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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -277.809790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.809790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.809790 (E_RNA) where: Base-Base interactions energy: -135.030 where: short stacking energy: -76.408 Base-Backbone interact. energy: 0.302 local terms energy: -143.081378 where: bonds (distance) C4'-P energy: -33.193 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -33.470 flat angles P-C4'-P energy: -25.445 tors. eta vs tors. theta energy: -11.242 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: 166 Temperature: 1.350000 Total energy: -266.564696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.564696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.564696 (E_RNA) where: Base-Base interactions energy: -128.909 where: short stacking energy: -77.192 Base-Backbone interact. energy: -0.310 local terms energy: -137.345669 where: bonds (distance) C4'-P energy: -39.959 bonds (distance) P-C4' energy: -37.100 flat angles C4'-P-C4' energy: -37.429 flat angles P-C4'-P energy: -14.781 tors. eta vs tors. theta energy: -8.077 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: 1, replica: 6 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -808.741912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.741912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.741912 (E_RNA) where: Base-Base interactions energy: -556.037 where: short stacking energy: -234.515 Base-Backbone interact. energy: -0.015 local terms energy: -252.689782 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -53.387 flat angles P-C4'-P energy: -36.724 tors. eta vs tors. theta energy: -76.161 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: 2, replica: 2 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -770.990101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.990101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.990101 (E_RNA) where: Base-Base interactions energy: -518.406 where: short stacking energy: -237.117 Base-Backbone interact. energy: -0.317 local terms energy: -252.267805 where: bonds (distance) C4'-P energy: -49.577 bonds (distance) P-C4' energy: -42.091 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -36.059 tors. eta vs tors. theta energy: -73.229 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: 3, replica: 10 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -720.946566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.946566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.946566 (E_RNA) where: Base-Base interactions energy: -476.830 where: short stacking energy: -205.688 Base-Backbone interact. energy: -0.058 local terms energy: -244.058650 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -44.757 flat angles C4'-P-C4' energy: -55.110 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -65.536 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: 4, replica: 9 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -691.958447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.958447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.958447 (E_RNA) where: Base-Base interactions energy: -476.732 where: short stacking energy: -197.548 Base-Backbone interact. energy: -0.451 local terms energy: -214.775679 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -41.675 flat angles C4'-P-C4' energy: -49.681 flat angles P-C4'-P energy: -36.563 tors. eta vs tors. theta energy: -48.316 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: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -632.732596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.732596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.732596 (E_RNA) where: Base-Base interactions energy: -423.552 where: short stacking energy: -178.430 Base-Backbone interact. energy: -0.206 local terms energy: -208.974953 where: bonds (distance) C4'-P energy: -37.676 bonds (distance) P-C4' energy: -47.157 flat angles C4'-P-C4' energy: -45.843 flat angles P-C4'-P energy: -31.871 tors. eta vs tors. theta energy: -46.427 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -678.923164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.923164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.923164 (E_RNA) where: Base-Base interactions energy: -484.773 where: short stacking energy: -197.333 Base-Backbone interact. energy: -0.951 local terms energy: -193.199119 where: bonds (distance) C4'-P energy: -27.805 bonds (distance) P-C4' energy: -32.643 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -58.642 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: 7, replica: 8 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -510.963661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.963661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.963661 (E_RNA) where: Base-Base interactions energy: -321.567 where: short stacking energy: -136.896 Base-Backbone interact. energy: -1.192 local terms energy: -188.205003 where: bonds (distance) C4'-P energy: -45.185 bonds (distance) P-C4' energy: -48.807 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: -37.204 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: 8, replica: 7 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -478.529542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.529542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.529542 (E_RNA) where: Base-Base interactions energy: -292.411 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.649 local terms energy: -185.469665 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -44.828 flat angles P-C4'-P energy: -17.748 tors. eta vs tors. theta energy: -37.724 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -268.787894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.787894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.787894 (E_RNA) where: Base-Base interactions energy: -115.568 where: short stacking energy: -70.310 Base-Backbone interact. energy: -0.995 local terms energy: -152.225193 where: bonds (distance) C4'-P energy: -43.490 bonds (distance) P-C4' energy: -42.359 flat angles C4'-P-C4' energy: -33.964 flat angles P-C4'-P energy: -29.156 tors. eta vs tors. theta energy: -3.256 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: 10, replica: 1 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -266.675947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.675947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.675947 (E_RNA) where: Base-Base interactions energy: -130.907 where: short stacking energy: -84.924 Base-Backbone interact. energy: -1.173 local terms energy: -134.596078 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -44.198 flat angles C4'-P-C4' energy: -29.752 flat angles P-C4'-P energy: -16.436 tors. eta vs tors. theta energy: -8.076 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: 1, replica: 6 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -811.126536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.126536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.126536 (E_RNA) where: Base-Base interactions energy: -568.619 where: short stacking energy: -249.784 Base-Backbone interact. energy: 0.190 local terms energy: -242.697436 where: bonds (distance) C4'-P energy: -37.973 bonds (distance) P-C4' energy: -43.236 flat angles C4'-P-C4' energy: -51.658 flat angles P-C4'-P energy: -37.259 tors. eta vs tors. theta energy: -72.572 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: 2, replica: 2 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -788.512224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.512224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.512224 (E_RNA) where: Base-Base interactions energy: -538.424 where: short stacking energy: -237.144 Base-Backbone interact. energy: -0.703 local terms energy: -249.385348 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -50.059 flat angles C4'-P-C4' energy: -52.705 flat angles P-C4'-P energy: -38.693 tors. eta vs tors. theta energy: -70.825 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: 10 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -709.570449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.570449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.570449 (E_RNA) where: Base-Base interactions energy: -468.150 where: short stacking energy: -206.999 Base-Backbone interact. energy: -1.174 local terms energy: -240.246769 where: bonds (distance) C4'-P energy: -47.395 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -49.875 flat angles P-C4'-P energy: -33.706 tors. eta vs tors. theta energy: -65.591 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: 4, replica: 9 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -696.172441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.172441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.172441 (E_RNA) where: Base-Base interactions energy: -487.111 where: short stacking energy: -188.622 Base-Backbone interact. energy: -1.742 local terms energy: -207.319416 where: bonds (distance) C4'-P energy: -43.865 bonds (distance) P-C4' energy: -49.986 flat angles C4'-P-C4' energy: -48.278 flat angles P-C4'-P energy: -20.617 tors. eta vs tors. theta energy: -44.573 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: 3 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -699.615286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.615286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.615286 (E_RNA) where: Base-Base interactions energy: -484.363 where: short stacking energy: -219.696 Base-Backbone interact. energy: -0.455 local terms energy: -214.796413 where: bonds (distance) C4'-P energy: -42.718 bonds (distance) P-C4' energy: -40.699 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -21.097 tors. eta vs tors. theta energy: -63.933 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: 6, replica: 4 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -594.563818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.563818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.563818 (E_RNA) where: Base-Base interactions energy: -384.093 where: short stacking energy: -173.636 Base-Backbone interact. energy: -1.721 local terms energy: -208.749471 where: bonds (distance) C4'-P energy: -43.036 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -44.772 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -48.589 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: 7 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -496.156159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.156159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.156159 (E_RNA) where: Base-Base interactions energy: -302.047 where: short stacking energy: -152.368 Base-Backbone interact. energy: -0.963 local terms energy: -193.146076 where: bonds (distance) C4'-P energy: -44.936 bonds (distance) P-C4' energy: -36.598 flat angles C4'-P-C4' energy: -41.975 flat angles P-C4'-P energy: -34.787 tors. eta vs tors. theta energy: -34.851 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: 8 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -476.385423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.385423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.385423 (E_RNA) where: Base-Base interactions energy: -315.237 where: short stacking energy: -138.106 Base-Backbone interact. energy: -0.868 local terms energy: -160.280477 where: bonds (distance) C4'-P energy: -31.374 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -41.480 flat angles P-C4'-P energy: -16.126 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: 9, replica: 1 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -274.561344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.561344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.561344 (E_RNA) where: Base-Base interactions energy: -133.184 where: short stacking energy: -73.860 Base-Backbone interact. energy: -0.898 local terms energy: -140.479703 where: bonds (distance) C4'-P energy: -36.732 bonds (distance) P-C4' energy: -43.464 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -22.913 tors. eta vs tors. theta energy: -7.249 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: 10, replica: 5 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -258.866777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.866777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.866777 (E_RNA) where: Base-Base interactions energy: -117.017 where: short stacking energy: -79.285 Base-Backbone interact. energy: -0.673 local terms energy: -141.176162 where: bonds (distance) C4'-P energy: -42.186 bonds (distance) P-C4' energy: -43.963 flat angles C4'-P-C4' energy: -30.449 flat angles P-C4'-P energy: -17.781 tors. eta vs tors. theta energy: -6.798 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: 6 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -804.124854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.124854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.124854 (E_RNA) where: Base-Base interactions energy: -554.062 where: short stacking energy: -239.863 Base-Backbone interact. energy: -0.390 local terms energy: -249.673343 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -49.751 flat angles P-C4'-P energy: -34.675 tors. eta vs tors. theta energy: -73.444 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: 2, replica: 2 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -778.307229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.307229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.307229 (E_RNA) where: Base-Base interactions energy: -543.655 where: short stacking energy: -235.853 Base-Backbone interact. energy: 0.356 local terms energy: -235.007974 where: bonds (distance) C4'-P energy: -42.097 bonds (distance) P-C4' energy: -45.857 flat angles C4'-P-C4' energy: -48.066 flat angles P-C4'-P energy: -31.717 tors. eta vs tors. theta energy: -67.271 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: 3, replica: 10 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -733.453972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.453972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.453972 (E_RNA) where: Base-Base interactions energy: -493.073 where: short stacking energy: -212.873 Base-Backbone interact. energy: -0.103 local terms energy: -240.277411 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -47.006 flat angles C4'-P-C4' energy: -49.521 flat angles P-C4'-P energy: -35.526 tors. eta vs tors. theta energy: -59.963 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: 3 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -715.216018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.216018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.216018 (E_RNA) where: Base-Base interactions energy: -502.899 where: short stacking energy: -214.956 Base-Backbone interact. energy: -0.744 local terms energy: -211.572154 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -29.316 tors. eta vs tors. theta energy: -61.517 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: 5, replica: 9 ===================================== Write number: 169 Temperature: 1.100000 Total energy: -639.001649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.001649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.001649 (E_RNA) where: Base-Base interactions energy: -435.753 where: short stacking energy: -167.532 Base-Backbone interact. energy: -0.860 local terms energy: -202.388371 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -45.451 flat angles C4'-P-C4' energy: -47.239 flat angles P-C4'-P energy: -29.340 tors. eta vs tors. theta energy: -38.900 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: 6, replica: 4 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -575.879529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.879529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.879529 (E_RNA) where: Base-Base interactions energy: -391.135 where: short stacking energy: -184.545 Base-Backbone interact. energy: 0.118 local terms energy: -184.861854 where: bonds (distance) C4'-P energy: -30.348 bonds (distance) P-C4' energy: -31.435 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -30.151 tors. eta vs tors. theta energy: -48.306 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: 7 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -506.275987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.275987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.275987 (E_RNA) where: Base-Base interactions energy: -318.458 where: short stacking energy: -149.412 Base-Backbone interact. energy: -0.335 local terms energy: -187.483527 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -46.754 flat angles C4'-P-C4' energy: -43.767 flat angles P-C4'-P energy: -28.552 tors. eta vs tors. theta energy: -31.954 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: 8 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -464.392239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.392239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.392239 (E_RNA) where: Base-Base interactions energy: -295.687 where: short stacking energy: -135.946 Base-Backbone interact. energy: -1.296 local terms energy: -167.409256 where: bonds (distance) C4'-P energy: -35.548 bonds (distance) P-C4' energy: -38.904 flat angles C4'-P-C4' energy: -38.927 flat angles P-C4'-P energy: -33.317 tors. eta vs tors. theta energy: -20.714 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -278.413158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.413158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.413158 (E_RNA) where: Base-Base interactions energy: -124.627 where: short stacking energy: -74.657 Base-Backbone interact. energy: 1.701 local terms energy: -155.487484 where: bonds (distance) C4'-P energy: -41.274 bonds (distance) P-C4' energy: -41.372 flat angles C4'-P-C4' energy: -37.311 flat angles P-C4'-P energy: -26.676 tors. eta vs tors. theta energy: -8.854 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: 5 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -244.435607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.435607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.435607 (E_RNA) where: Base-Base interactions energy: -108.065 where: short stacking energy: -63.885 Base-Backbone interact. energy: 0.085 local terms energy: -136.455448 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -36.692 flat angles C4'-P-C4' energy: -39.213 flat angles P-C4'-P energy: -25.026 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: 1, replica: 6 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -807.790009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.790009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.790009 (E_RNA) where: Base-Base interactions energy: -553.103 where: short stacking energy: -245.949 Base-Backbone interact. energy: -0.109 local terms energy: -254.578326 where: bonds (distance) C4'-P energy: -46.811 bonds (distance) P-C4' energy: -43.913 flat angles C4'-P-C4' energy: -55.640 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -76.139 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: 2, replica: 2 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -771.918337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.918337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.918337 (E_RNA) where: Base-Base interactions energy: -523.337 where: short stacking energy: -219.492 Base-Backbone interact. energy: -1.136 local terms energy: -247.445089 where: bonds (distance) C4'-P energy: -46.664 bonds (distance) P-C4' energy: -47.280 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -70.204 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: 10 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -722.085211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.085211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.085211 (E_RNA) where: Base-Base interactions energy: -494.202 where: short stacking energy: -199.127 Base-Backbone interact. energy: 2.058 local terms energy: -229.940893 where: bonds (distance) C4'-P energy: -41.500 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -47.032 flat angles P-C4'-P energy: -31.835 tors. eta vs tors. theta energy: -63.643 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: 4, replica: 3 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -721.347343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.347343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.347343 (E_RNA) where: Base-Base interactions energy: -496.163 where: short stacking energy: -204.675 Base-Backbone interact. energy: -0.372 local terms energy: -224.812212 where: bonds (distance) C4'-P energy: -42.959 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -36.702 flat angles P-C4'-P energy: -37.427 tors. eta vs tors. theta energy: -62.704 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: 5, replica: 9 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -638.634982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.634982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.634982 (E_RNA) where: Base-Base interactions energy: -441.569 where: short stacking energy: -174.498 Base-Backbone interact. energy: 5.159 local terms energy: -202.225190 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -40.234 flat angles C4'-P-C4' energy: -46.474 flat angles P-C4'-P energy: -22.958 tors. eta vs tors. theta energy: -48.061 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: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -583.360843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.360843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.360843 (E_RNA) where: Base-Base interactions energy: -387.577 where: short stacking energy: -179.897 Base-Backbone interact. energy: -0.255 local terms energy: -195.528577 where: bonds (distance) C4'-P energy: -43.821 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -43.955 flat angles P-C4'-P energy: -22.044 tors. eta vs tors. theta energy: -44.421 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: 7, replica: 7 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -547.512691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.512691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.512691 (E_RNA) where: Base-Base interactions energy: -345.808 where: short stacking energy: -151.278 Base-Backbone interact. energy: -0.951 local terms energy: -200.753085 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -52.877 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -25.885 tors. eta vs tors. theta energy: -41.461 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: 8, replica: 8 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -487.860671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.860671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.860671 (E_RNA) where: Base-Base interactions energy: -319.910 where: short stacking energy: -149.595 Base-Backbone interact. energy: -0.175 local terms energy: -167.775914 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -35.499 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: 9, replica: 5 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -270.086872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.086872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.086872 (E_RNA) where: Base-Base interactions energy: -163.836 where: short stacking energy: -71.529 Base-Backbone interact. energy: 3.319 local terms energy: -109.569904 where: bonds (distance) C4'-P energy: -41.699 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -18.045 flat angles P-C4'-P energy: -17.776 tors. eta vs tors. theta energy: 7.958 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: 10, replica: 1 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -255.625626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.625626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.625626 (E_RNA) where: Base-Base interactions energy: -123.683 where: short stacking energy: -75.102 Base-Backbone interact. energy: 0.048 local terms energy: -131.991162 where: bonds (distance) C4'-P energy: -25.044 bonds (distance) P-C4' energy: -35.525 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -22.065 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: 1, replica: 6 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -813.331742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.331742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.331742 (E_RNA) where: Base-Base interactions energy: -556.277 where: short stacking energy: -248.203 Base-Backbone interact. energy: -0.067 local terms energy: -256.987543 where: bonds (distance) C4'-P energy: -47.841 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -53.365 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -76.018 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: 2, replica: 2 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -759.342297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.342297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.342297 (E_RNA) where: Base-Base interactions energy: -526.768 where: short stacking energy: -233.501 Base-Backbone interact. energy: -0.747 local terms energy: -231.826993 where: bonds (distance) C4'-P energy: -38.489 bonds (distance) P-C4' energy: -39.311 flat angles C4'-P-C4' energy: -48.342 flat angles P-C4'-P energy: -37.044 tors. eta vs tors. theta energy: -68.641 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: 3, replica: 10 ===================================== Write number: 171 Temperature: 1.000000 Total energy: -706.845162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.845162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.845162 (E_RNA) where: Base-Base interactions energy: -480.388 where: short stacking energy: -203.992 Base-Backbone interact. energy: -0.115 local terms energy: -226.342433 where: bonds (distance) C4'-P energy: -44.849 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -50.036 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -62.741 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: 3 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -718.416621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.416621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.416621 (E_RNA) where: Base-Base interactions energy: -487.290 where: short stacking energy: -212.109 Base-Backbone interact. energy: -0.161 local terms energy: -230.965403 where: bonds (distance) C4'-P energy: -38.282 bonds (distance) P-C4' energy: -43.632 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -65.525 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: 9 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -640.449954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.449954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.449954 (E_RNA) where: Base-Base interactions energy: -431.526 where: short stacking energy: -163.904 Base-Backbone interact. energy: 3.655 local terms energy: -212.578981 where: bonds (distance) C4'-P energy: -40.805 bonds (distance) P-C4' energy: -44.463 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -30.822 tors. eta vs tors. theta energy: -46.182 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: 4 ===================================== Write number: 171 Temperature: 1.150000 Total energy: -567.816831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.816831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.816831 (E_RNA) where: Base-Base interactions energy: -369.036 where: short stacking energy: -161.960 Base-Backbone interact. energy: -0.466 local terms energy: -198.315260 where: bonds (distance) C4'-P energy: -36.215 bonds (distance) P-C4' energy: -47.088 flat angles C4'-P-C4' energy: -42.819 flat angles P-C4'-P energy: -27.733 tors. eta vs tors. theta energy: -44.460 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: 7, replica: 7 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -478.872482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.872482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.872482 (E_RNA) where: Base-Base interactions energy: -315.659 where: short stacking energy: -136.159 Base-Backbone interact. energy: -0.609 local terms energy: -162.604536 where: bonds (distance) C4'-P energy: -21.742 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -34.432 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: 8, replica: 8 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -516.627686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.627686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.627686 (E_RNA) where: Base-Base interactions energy: -330.488 where: short stacking energy: -157.646 Base-Backbone interact. energy: -0.191 local terms energy: -185.948375 where: bonds (distance) C4'-P energy: -32.960 bonds (distance) P-C4' energy: -42.339 flat angles C4'-P-C4' energy: -43.937 flat angles P-C4'-P energy: -25.909 tors. eta vs tors. theta energy: -40.804 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: 9, replica: 5 ===================================== Write number: 171 Temperature: 1.300000 Total energy: -304.815532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.815532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.815532 (E_RNA) where: Base-Base interactions energy: -149.837 where: short stacking energy: -97.841 Base-Backbone interact. energy: 0.624 local terms energy: -155.602673 where: bonds (distance) C4'-P energy: -46.055 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -41.863 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: -4.588 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: 10, replica: 1 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -256.583141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.583141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.583141 (E_RNA) where: Base-Base interactions energy: -123.131 where: short stacking energy: -80.272 Base-Backbone interact. energy: -1.019 local terms energy: -132.433900 where: bonds (distance) C4'-P energy: -32.165 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -13.634 tors. eta vs tors. theta energy: -14.598 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: 1, replica: 2 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -787.313330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.313330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.313330 (E_RNA) where: Base-Base interactions energy: -531.086 where: short stacking energy: -234.179 Base-Backbone interact. energy: -1.420 local terms energy: -254.807289 where: bonds (distance) C4'-P energy: -52.670 bonds (distance) P-C4' energy: -45.246 flat angles C4'-P-C4' energy: -53.887 flat angles P-C4'-P energy: -35.533 tors. eta vs tors. theta energy: -67.471 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: 6 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -813.756999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.756999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.756999 (E_RNA) where: Base-Base interactions energy: -566.242 where: short stacking energy: -250.727 Base-Backbone interact. energy: -0.281 local terms energy: -247.234636 where: bonds (distance) C4'-P energy: -39.413 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -37.301 tors. eta vs tors. theta energy: -80.175 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: 3 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -734.240791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.240791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.240791 (E_RNA) where: Base-Base interactions energy: -496.898 where: short stacking energy: -231.117 Base-Backbone interact. energy: -0.212 local terms energy: -237.130512 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -46.720 flat angles C4'-P-C4' energy: -42.361 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -72.326 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: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -696.765362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.765362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.765362 (E_RNA) where: Base-Base interactions energy: -464.666 where: short stacking energy: -203.561 Base-Backbone interact. energy: -0.935 local terms energy: -231.164792 where: bonds (distance) C4'-P energy: -46.563 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -46.018 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -62.513 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: 5, replica: 9 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -617.080187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.080187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.080187 (E_RNA) where: Base-Base interactions energy: -433.524 where: short stacking energy: -175.909 Base-Backbone interact. energy: -0.699 local terms energy: -182.857091 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -44.148 flat angles C4'-P-C4' energy: -34.542 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -41.055 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: 6, replica: 4 ===================================== Write number: 172 Temperature: 1.150000 Total energy: -590.946630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.946630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.946630 (E_RNA) where: Base-Base interactions energy: -386.319 where: short stacking energy: -160.025 Base-Backbone interact. energy: -0.801 local terms energy: -203.826938 where: bonds (distance) C4'-P energy: -41.810 bonds (distance) P-C4' energy: -45.211 flat angles C4'-P-C4' energy: -42.644 flat angles P-C4'-P energy: -29.538 tors. eta vs tors. theta energy: -44.624 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: 8 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -556.349710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.349710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.349710 (E_RNA) where: Base-Base interactions energy: -365.135 where: short stacking energy: -176.184 Base-Backbone interact. energy: -0.541 local terms energy: -190.672904 where: bonds (distance) C4'-P energy: -33.426 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -36.794 flat angles P-C4'-P energy: -33.696 tors. eta vs tors. theta energy: -46.775 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: 8, replica: 7 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -469.828495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.828495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.828495 (E_RNA) where: Base-Base interactions energy: -301.164 where: short stacking energy: -119.438 Base-Backbone interact. energy: -0.163 local terms energy: -168.501494 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -40.779 flat angles C4'-P-C4' energy: -29.974 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -28.157 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -296.789680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.789680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.789680 (E_RNA) where: Base-Base interactions energy: -153.071 where: short stacking energy: -81.295 Base-Backbone interact. energy: -1.481 local terms energy: -142.237353 where: bonds (distance) C4'-P energy: -37.772 bonds (distance) P-C4' energy: -34.324 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -22.437 tors. eta vs tors. theta energy: -6.056 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: 10, replica: 5 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -253.930109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.930109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.930109 (E_RNA) where: Base-Base interactions energy: -119.430 where: short stacking energy: -62.033 Base-Backbone interact. energy: -1.070 local terms energy: -133.430406 where: bonds (distance) C4'-P energy: -42.459 bonds (distance) P-C4' energy: -43.629 flat angles C4'-P-C4' energy: -26.691 flat angles P-C4'-P energy: -18.461 tors. eta vs tors. theta energy: -2.191 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: 2 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -778.502730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.502730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.502730 (E_RNA) where: Base-Base interactions energy: -519.843 where: short stacking energy: -224.191 Base-Backbone interact. energy: -0.309 local terms energy: -258.351181 where: bonds (distance) C4'-P energy: -49.086 bonds (distance) P-C4' energy: -51.696 flat angles C4'-P-C4' energy: -58.809 flat angles P-C4'-P energy: -33.464 tors. eta vs tors. theta energy: -65.296 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: 6 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -802.506730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.506730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.506730 (E_RNA) where: Base-Base interactions energy: -556.285 where: short stacking energy: -247.679 Base-Backbone interact. energy: -0.011 local terms energy: -246.211068 where: bonds (distance) C4'-P energy: -46.658 bonds (distance) P-C4' energy: -36.031 flat angles C4'-P-C4' energy: -53.488 flat angles P-C4'-P energy: -35.263 tors. eta vs tors. theta energy: -74.771 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: 3, replica: 3 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -749.494009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.494009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.494009 (E_RNA) where: Base-Base interactions energy: -500.839 where: short stacking energy: -216.687 Base-Backbone interact. energy: -1.413 local terms energy: -247.241827 where: bonds (distance) C4'-P energy: -54.193 bonds (distance) P-C4' energy: -52.601 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -34.389 tors. eta vs tors. theta energy: -62.820 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: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -690.142942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.142942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.142942 (E_RNA) where: Base-Base interactions energy: -453.596 where: short stacking energy: -211.380 Base-Backbone interact. energy: -0.200 local terms energy: -236.347216 where: bonds (distance) C4'-P energy: -44.310 bonds (distance) P-C4' energy: -45.481 flat angles C4'-P-C4' energy: -48.158 flat angles P-C4'-P energy: -29.631 tors. eta vs tors. theta energy: -68.768 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: 9 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -616.408941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.408941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.408941 (E_RNA) where: Base-Base interactions energy: -419.490 where: short stacking energy: -167.408 Base-Backbone interact. energy: -1.126 local terms energy: -195.793389 where: bonds (distance) C4'-P energy: -37.929 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -43.626 flat angles P-C4'-P energy: -23.949 tors. eta vs tors. theta energy: -41.550 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -578.407181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.407181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.407181 (E_RNA) where: Base-Base interactions energy: -372.061 where: short stacking energy: -179.272 Base-Backbone interact. energy: -0.305 local terms energy: -206.041273 where: bonds (distance) C4'-P energy: -36.920 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -51.134 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: 8 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -546.438848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.438848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.438848 (E_RNA) where: Base-Base interactions energy: -367.419 where: short stacking energy: -147.791 Base-Backbone interact. energy: -0.417 local terms energy: -178.603796 where: bonds (distance) C4'-P energy: -42.093 bonds (distance) P-C4' energy: -40.116 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -15.951 tors. eta vs tors. theta energy: -40.869 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: 8, replica: 7 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -449.109907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.109907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.109907 (E_RNA) where: Base-Base interactions energy: -280.803 where: short stacking energy: -136.892 Base-Backbone interact. energy: 0.682 local terms energy: -168.988858 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -37.408 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -30.610 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: 9, replica: 1 ===================================== Write number: 173 Temperature: 1.300000 Total energy: -297.084048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.084048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.084048 (E_RNA) where: Base-Base interactions energy: -140.868 where: short stacking energy: -89.662 Base-Backbone interact. energy: 0.537 local terms energy: -156.752297 where: bonds (distance) C4'-P energy: -38.039 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -41.123 flat angles P-C4'-P energy: -20.450 tors. eta vs tors. theta energy: -12.132 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: 10, replica: 5 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -275.515241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.515241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.515241 (E_RNA) where: Base-Base interactions energy: -130.958 where: short stacking energy: -68.441 Base-Backbone interact. energy: -0.695 local terms energy: -143.862913 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -43.828 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -6.395 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: 1, replica: 6 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -829.266320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.266320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.266320 (E_RNA) where: Base-Base interactions energy: -574.437 where: short stacking energy: -263.219 Base-Backbone interact. energy: -0.812 local terms energy: -254.017361 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -40.386 tors. eta vs tors. theta energy: -77.784 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: 2, replica: 2 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -774.446465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.446465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.446465 (E_RNA) where: Base-Base interactions energy: -523.285 where: short stacking energy: -228.207 Base-Backbone interact. energy: -1.247 local terms energy: -249.914118 where: bonds (distance) C4'-P energy: -49.948 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -47.940 flat angles P-C4'-P energy: -35.738 tors. eta vs tors. theta energy: -68.418 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: 3, replica: 3 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -729.756886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.756886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.756886 (E_RNA) where: Base-Base interactions energy: -496.835 where: short stacking energy: -227.903 Base-Backbone interact. energy: -0.214 local terms energy: -232.707259 where: bonds (distance) C4'-P energy: -35.545 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -48.940 flat angles P-C4'-P energy: -34.662 tors. eta vs tors. theta energy: -68.740 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: 10 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -702.119928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.119928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.119928 (E_RNA) where: Base-Base interactions energy: -488.408 where: short stacking energy: -221.527 Base-Backbone interact. energy: -1.295 local terms energy: -212.417806 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -35.315 flat angles C4'-P-C4' energy: -46.062 flat angles P-C4'-P energy: -26.816 tors. eta vs tors. theta energy: -66.102 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: 5, replica: 9 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -598.601642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.601642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.601642 (E_RNA) where: Base-Base interactions energy: -411.661 where: short stacking energy: -154.765 Base-Backbone interact. energy: -1.580 local terms energy: -185.360237 where: bonds (distance) C4'-P energy: -35.546 bonds (distance) P-C4' energy: -39.913 flat angles C4'-P-C4' energy: -47.258 flat angles P-C4'-P energy: -23.157 tors. eta vs tors. theta energy: -39.487 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -582.372311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.372311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.372311 (E_RNA) where: Base-Base interactions energy: -380.668 where: short stacking energy: -177.633 Base-Backbone interact. energy: -0.186 local terms energy: -201.518559 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -37.124 flat angles C4'-P-C4' energy: -42.155 flat angles P-C4'-P energy: -26.374 tors. eta vs tors. theta energy: -55.182 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: 7, replica: 8 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -542.485583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.485583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.485583 (E_RNA) where: Base-Base interactions energy: -348.521 where: short stacking energy: -166.939 Base-Backbone interact. energy: -0.858 local terms energy: -193.106532 where: bonds (distance) C4'-P energy: -32.778 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -46.339 flat angles P-C4'-P energy: -28.432 tors. eta vs tors. theta energy: -42.942 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: 8, replica: 7 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -486.653637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.653637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.653637 (E_RNA) where: Base-Base interactions energy: -302.158 where: short stacking energy: -148.546 Base-Backbone interact. energy: 0.786 local terms energy: -185.281585 where: bonds (distance) C4'-P energy: -42.624 bonds (distance) P-C4' energy: -31.334 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -32.118 tors. eta vs tors. theta energy: -35.033 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: 5 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -282.858728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.858728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.858728 (E_RNA) where: Base-Base interactions energy: -156.488 where: short stacking energy: -82.097 Base-Backbone interact. energy: -0.575 local terms energy: -125.795592 where: bonds (distance) C4'-P energy: -26.097 bonds (distance) P-C4' energy: -32.982 flat angles C4'-P-C4' energy: -37.184 flat angles P-C4'-P energy: -26.613 tors. eta vs tors. theta energy: -2.920 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: 174 Temperature: 1.350000 Total energy: -330.021978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.021978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.021978 (E_RNA) where: Base-Base interactions energy: -179.588 where: short stacking energy: -103.938 Base-Backbone interact. energy: -0.799 local terms energy: -149.634837 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -38.351 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -12.670 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: 1, replica: 6 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -807.458760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.458760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.458760 (E_RNA) where: Base-Base interactions energy: -558.792 where: short stacking energy: -243.943 Base-Backbone interact. energy: -0.888 local terms energy: -247.778595 where: bonds (distance) C4'-P energy: -39.439 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -51.091 flat angles P-C4'-P energy: -38.943 tors. eta vs tors. theta energy: -71.877 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: 2, replica: 2 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -766.204036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.204036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.204036 (E_RNA) where: Base-Base interactions energy: -514.083 where: short stacking energy: -232.884 Base-Backbone interact. energy: -0.313 local terms energy: -251.808863 where: bonds (distance) C4'-P energy: -51.746 bonds (distance) P-C4' energy: -48.350 flat angles C4'-P-C4' energy: -52.063 flat angles P-C4'-P energy: -34.455 tors. eta vs tors. theta energy: -65.194 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: 3 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -724.807164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.807164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.807164 (E_RNA) where: Base-Base interactions energy: -491.368 where: short stacking energy: -215.277 Base-Backbone interact. energy: -1.016 local terms energy: -232.424134 where: bonds (distance) C4'-P energy: -44.146 bonds (distance) P-C4' energy: -39.393 flat angles C4'-P-C4' energy: -50.307 flat angles P-C4'-P energy: -32.278 tors. eta vs tors. theta energy: -66.300 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: 4, replica: 10 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -701.196411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.196411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.196411 (E_RNA) where: Base-Base interactions energy: -467.960 where: short stacking energy: -192.460 Base-Backbone interact. energy: 1.412 local terms energy: -234.648546 where: bonds (distance) C4'-P energy: -40.900 bonds (distance) P-C4' energy: -50.984 flat angles C4'-P-C4' energy: -48.656 flat angles P-C4'-P energy: -36.251 tors. eta vs tors. theta energy: -57.858 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: 9 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -604.949075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.949075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.949075 (E_RNA) where: Base-Base interactions energy: -405.819 where: short stacking energy: -158.687 Base-Backbone interact. energy: -1.513 local terms energy: -197.617016 where: bonds (distance) C4'-P energy: -41.563 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -32.436 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: 6, replica: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -605.709116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.709116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.709116 (E_RNA) where: Base-Base interactions energy: -394.358 where: short stacking energy: -195.957 Base-Backbone interact. energy: -0.260 local terms energy: -211.091458 where: bonds (distance) C4'-P energy: -37.449 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -45.335 flat angles P-C4'-P energy: -27.267 tors. eta vs tors. theta energy: -54.428 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: 7, replica: 8 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -587.830404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.830404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.830404 (E_RNA) where: Base-Base interactions energy: -404.296 where: short stacking energy: -169.592 Base-Backbone interact. energy: 1.328 local terms energy: -184.861557 where: bonds (distance) C4'-P energy: -29.522 bonds (distance) P-C4' energy: -38.721 flat angles C4'-P-C4' energy: -44.382 flat angles P-C4'-P energy: -23.579 tors. eta vs tors. theta energy: -48.658 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: 8, replica: 7 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -467.409456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.409456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.409456 (E_RNA) where: Base-Base interactions energy: -299.551 where: short stacking energy: -148.638 Base-Backbone interact. energy: -0.898 local terms energy: -166.960428 where: bonds (distance) C4'-P energy: -33.422 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -38.725 flat angles P-C4'-P energy: -16.791 tors. eta vs tors. theta energy: -34.455 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -274.460519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.460519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.460519 (E_RNA) where: Base-Base interactions energy: -134.753 where: short stacking energy: -76.915 Base-Backbone interact. energy: -0.649 local terms energy: -139.058528 where: bonds (distance) C4'-P energy: -34.588 bonds (distance) P-C4' energy: -45.784 flat angles C4'-P-C4' energy: -25.008 flat angles P-C4'-P energy: -28.408 tors. eta vs tors. theta energy: -5.270 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: 175 Temperature: 1.350000 Total energy: -257.239061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.239061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.239061 (E_RNA) where: Base-Base interactions energy: -120.294 where: short stacking energy: -61.917 Base-Backbone interact. energy: 0.190 local terms energy: -137.135212 where: bonds (distance) C4'-P energy: -35.405 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -36.526 flat angles P-C4'-P energy: -26.291 tors. eta vs tors. theta energy: -2.619 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: 1, replica: 6 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -819.757970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.757970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.757970 (E_RNA) where: Base-Base interactions energy: -553.220 where: short stacking energy: -239.876 Base-Backbone interact. energy: -0.069 local terms energy: -266.468827 where: bonds (distance) C4'-P energy: -49.441 bonds (distance) P-C4' energy: -47.534 flat angles C4'-P-C4' energy: -54.726 flat angles P-C4'-P energy: -39.966 tors. eta vs tors. theta energy: -74.801 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: 2 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -778.064987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.064987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.064987 (E_RNA) where: Base-Base interactions energy: -532.917 where: short stacking energy: -225.935 Base-Backbone interact. energy: -0.144 local terms energy: -245.004021 where: bonds (distance) C4'-P energy: -44.254 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -40.027 tors. eta vs tors. theta energy: -64.983 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: 3, replica: 10 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -718.378099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.378099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.378099 (E_RNA) where: Base-Base interactions energy: -481.209 where: short stacking energy: -210.854 Base-Backbone interact. energy: 0.374 local terms energy: -237.542888 where: bonds (distance) C4'-P energy: -45.041 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -52.167 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -66.059 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: 4, replica: 3 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -682.791884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.791884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.791884 (E_RNA) where: Base-Base interactions energy: -456.753 where: short stacking energy: -206.155 Base-Backbone interact. energy: -0.381 local terms energy: -225.658394 where: bonds (distance) C4'-P energy: -50.836 bonds (distance) P-C4' energy: -37.151 flat angles C4'-P-C4' energy: -47.229 flat angles P-C4'-P energy: -33.458 tors. eta vs tors. theta energy: -56.985 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: 5, replica: 9 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -609.914538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.914538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.914538 (E_RNA) where: Base-Base interactions energy: -413.787 where: short stacking energy: -173.725 Base-Backbone interact. energy: 0.832 local terms energy: -196.959346 where: bonds (distance) C4'-P energy: -36.078 bonds (distance) P-C4' energy: -49.669 flat angles C4'-P-C4' energy: -39.008 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -44.818 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -597.120208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.120208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.120208 (E_RNA) where: Base-Base interactions energy: -400.051 where: short stacking energy: -190.985 Base-Backbone interact. energy: -0.418 local terms energy: -196.651043 where: bonds (distance) C4'-P energy: -43.779 bonds (distance) P-C4' energy: -33.018 flat angles C4'-P-C4' energy: -47.078 flat angles P-C4'-P energy: -25.652 tors. eta vs tors. theta energy: -47.124 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: 7, replica: 7 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -530.732670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.732670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.732670 (E_RNA) where: Base-Base interactions energy: -354.009 where: short stacking energy: -174.330 Base-Backbone interact. energy: -0.931 local terms energy: -175.792635 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -42.754 flat angles C4'-P-C4' energy: -38.994 flat angles P-C4'-P energy: -11.559 tors. eta vs tors. theta energy: -46.116 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: 8 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -519.915941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.915941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.915941 (E_RNA) where: Base-Base interactions energy: -335.633 where: short stacking energy: -142.487 Base-Backbone interact. energy: 0.813 local terms energy: -185.095881 where: bonds (distance) C4'-P energy: -38.395 bonds (distance) P-C4' energy: -40.041 flat angles C4'-P-C4' energy: -40.001 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -34.547 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: 9, replica: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -261.844488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.844488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.844488 (E_RNA) where: Base-Base interactions energy: -121.497 where: short stacking energy: -64.769 Base-Backbone interact. energy: -0.529 local terms energy: -139.818408 where: bonds (distance) C4'-P energy: -26.082 bonds (distance) P-C4' energy: -45.112 flat angles C4'-P-C4' energy: -42.000 flat angles P-C4'-P energy: -24.450 tors. eta vs tors. theta energy: -2.174 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: 1 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -245.610225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.610225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.610225 (E_RNA) where: Base-Base interactions energy: -103.956 where: short stacking energy: -57.100 Base-Backbone interact. energy: 1.233 local terms energy: -142.886533 where: bonds (distance) C4'-P energy: -32.756 bonds (distance) P-C4' energy: -40.587 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -19.457 tors. eta vs tors. theta energy: -7.897 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: 1, replica: 6 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -820.400879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.400879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.400879 (E_RNA) where: Base-Base interactions energy: -573.152 where: short stacking energy: -253.882 Base-Backbone interact. energy: -0.052 local terms energy: -247.196591 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -48.318 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -75.143 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: 2, replica: 10 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -737.341951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.341951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.341951 (E_RNA) where: Base-Base interactions energy: -510.093 where: short stacking energy: -211.010 Base-Backbone interact. energy: -0.149 local terms energy: -227.099781 where: bonds (distance) C4'-P energy: -44.451 bonds (distance) P-C4' energy: -40.273 flat angles C4'-P-C4' energy: -45.509 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -66.476 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: 177 Temperature: 1.000000 Total energy: -774.083508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.083508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.083508 (E_RNA) where: Base-Base interactions energy: -524.066 where: short stacking energy: -225.857 Base-Backbone interact. energy: -1.517 local terms energy: -248.500329 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -46.216 flat angles C4'-P-C4' energy: -52.240 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -72.849 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: 4, replica: 3 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -691.362807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.362807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.362807 (E_RNA) where: Base-Base interactions energy: -466.311 where: short stacking energy: -204.727 Base-Backbone interact. energy: -0.618 local terms energy: -224.433304 where: bonds (distance) C4'-P energy: -40.625 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -33.161 tors. eta vs tors. theta energy: -59.301 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: 5, replica: 9 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -609.348343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.348343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.348343 (E_RNA) where: Base-Base interactions energy: -430.385 where: short stacking energy: -181.546 Base-Backbone interact. energy: -0.404 local terms energy: -178.558926 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -36.697 flat angles C4'-P-C4' energy: -46.565 flat angles P-C4'-P energy: -28.485 tors. eta vs tors. theta energy: -33.639 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: 7 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -543.552705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -543.552705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -543.552705 (E_RNA) where: Base-Base interactions energy: -346.886 where: short stacking energy: -162.090 Base-Backbone interact. energy: 1.993 local terms energy: -198.659970 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -48.783 flat angles C4'-P-C4' energy: -45.523 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -37.672 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: 4 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -546.245219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.245219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.245219 (E_RNA) where: Base-Base interactions energy: -356.801 where: short stacking energy: -151.875 Base-Backbone interact. energy: -1.197 local terms energy: -188.247604 where: bonds (distance) C4'-P energy: -38.505 bonds (distance) P-C4' energy: -35.884 flat angles C4'-P-C4' energy: -42.808 flat angles P-C4'-P energy: -31.713 tors. eta vs tors. theta energy: -39.337 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: 8 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -539.522938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.522938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.522938 (E_RNA) where: Base-Base interactions energy: -354.004 where: short stacking energy: -172.350 Base-Backbone interact. energy: -1.337 local terms energy: -184.181664 where: bonds (distance) C4'-P energy: -38.665 bonds (distance) P-C4' energy: -41.507 flat angles C4'-P-C4' energy: -42.953 flat angles P-C4'-P energy: -12.671 tors. eta vs tors. theta energy: -48.386 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -303.588522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.588522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.588522 (E_RNA) where: Base-Base interactions energy: -154.054 where: short stacking energy: -86.112 Base-Backbone interact. energy: 0.524 local terms energy: -150.057614 where: bonds (distance) C4'-P energy: -37.204 bonds (distance) P-C4' energy: -42.341 flat angles C4'-P-C4' energy: -29.411 flat angles P-C4'-P energy: -27.553 tors. eta vs tors. theta energy: -13.549 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: 10, replica: 1 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -343.380986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.380986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.380986 (E_RNA) where: Base-Base interactions energy: -210.472 where: short stacking energy: -99.514 Base-Backbone interact. energy: -0.389 local terms energy: -132.520057 where: bonds (distance) C4'-P energy: -34.798 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -32.422 flat angles P-C4'-P energy: -21.289 tors. eta vs tors. theta energy: -5.468 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: 1, replica: 6 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -816.357207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.357207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.357207 (E_RNA) where: Base-Base interactions energy: -564.867 where: short stacking energy: -245.597 Base-Backbone interact. energy: -0.417 local terms energy: -251.072905 where: bonds (distance) C4'-P energy: -45.170 bonds (distance) P-C4' energy: -43.607 flat angles C4'-P-C4' energy: -46.621 flat angles P-C4'-P energy: -39.127 tors. eta vs tors. theta energy: -76.547 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: 10 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -746.739280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.739280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.739280 (E_RNA) where: Base-Base interactions energy: -514.543 where: short stacking energy: -221.916 Base-Backbone interact. energy: -0.142 local terms energy: -232.054375 where: bonds (distance) C4'-P energy: -34.468 bonds (distance) P-C4' energy: -46.935 flat angles C4'-P-C4' energy: -48.247 flat angles P-C4'-P energy: -31.906 tors. eta vs tors. theta energy: -70.498 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: 3, replica: 2 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -748.735619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.735619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.735619 (E_RNA) where: Base-Base interactions energy: -509.597 where: short stacking energy: -226.584 Base-Backbone interact. energy: -1.158 local terms energy: -237.980990 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -47.083 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -36.047 tors. eta vs tors. theta energy: -66.809 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: 4, replica: 3 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -700.225961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.225961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.225961 (E_RNA) where: Base-Base interactions energy: -478.103 where: short stacking energy: -208.097 Base-Backbone interact. energy: 0.523 local terms energy: -222.646189 where: bonds (distance) C4'-P energy: -40.702 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -34.317 tors. eta vs tors. theta energy: -64.946 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: 5, replica: 9 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -609.459957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.459957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.459957 (E_RNA) where: Base-Base interactions energy: -431.135 where: short stacking energy: -162.114 Base-Backbone interact. energy: -1.681 local terms energy: -176.643811 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -37.209 flat angles C4'-P-C4' energy: -34.426 flat angles P-C4'-P energy: -23.839 tors. eta vs tors. theta energy: -37.407 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: 6, replica: 7 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -514.232577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.232577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.232577 (E_RNA) where: Base-Base interactions energy: -325.873 where: short stacking energy: -149.116 Base-Backbone interact. energy: -0.615 local terms energy: -187.744105 where: bonds (distance) C4'-P energy: -40.763 bonds (distance) P-C4' energy: -36.092 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -35.699 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: 7, replica: 4 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -574.462062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.462062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.462062 (E_RNA) where: Base-Base interactions energy: -379.804 where: short stacking energy: -162.204 Base-Backbone interact. energy: -0.034 local terms energy: -194.624037 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -44.819 flat angles P-C4'-P energy: -31.608 tors. eta vs tors. theta energy: -52.653 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: 8, replica: 8 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -486.439015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.439015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.439015 (E_RNA) where: Base-Base interactions energy: -294.823 where: short stacking energy: -141.295 Base-Backbone interact. energy: 0.704 local terms energy: -192.320229 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -49.634 flat angles C4'-P-C4' energy: -34.984 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -39.432 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: 9, replica: 1 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -322.252860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.252860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.252860 (E_RNA) where: Base-Base interactions energy: -176.677 where: short stacking energy: -89.156 Base-Backbone interact. energy: -0.408 local terms energy: -145.168570 where: bonds (distance) C4'-P energy: -33.268 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -17.215 tors. eta vs tors. theta energy: -9.254 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: 10, replica: 5 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -257.393175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.393175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.393175 (E_RNA) where: Base-Base interactions energy: -115.590 where: short stacking energy: -82.081 Base-Backbone interact. energy: 2.917 local terms energy: -144.719516 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -39.847 flat angles C4'-P-C4' energy: -41.205 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -3.314 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: 1, replica: 6 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -819.801786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.801786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.801786 (E_RNA) where: Base-Base interactions energy: -559.997 where: short stacking energy: -249.386 Base-Backbone interact. energy: -0.655 local terms energy: -259.149937 where: bonds (distance) C4'-P energy: -50.203 bonds (distance) P-C4' energy: -43.371 flat angles C4'-P-C4' energy: -52.910 flat angles P-C4'-P energy: -38.084 tors. eta vs tors. theta energy: -74.582 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: 2, replica: 10 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -733.308818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.308818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.308818 (E_RNA) where: Base-Base interactions energy: -497.062 where: short stacking energy: -218.230 Base-Backbone interact. energy: -0.264 local terms energy: -235.983585 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -51.405 flat angles C4'-P-C4' energy: -49.200 flat angles P-C4'-P energy: -27.544 tors. eta vs tors. theta energy: -67.201 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: 3, replica: 2 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -763.060871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.060871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.060871 (E_RNA) where: Base-Base interactions energy: -520.143 where: short stacking energy: -236.695 Base-Backbone interact. energy: -0.375 local terms energy: -242.542570 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -51.889 flat angles P-C4'-P energy: -35.827 tors. eta vs tors. theta energy: -69.583 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: 4, replica: 3 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -690.873384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.873384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.873384 (E_RNA) where: Base-Base interactions energy: -478.991 where: short stacking energy: -203.939 Base-Backbone interact. energy: 3.494 local terms energy: -215.376246 where: bonds (distance) C4'-P energy: -42.778 bonds (distance) P-C4' energy: -36.879 flat angles C4'-P-C4' energy: -48.839 flat angles P-C4'-P energy: -31.124 tors. eta vs tors. theta energy: -55.756 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: 9 ===================================== Write number: 179 Temperature: 1.100000 Total energy: -604.406883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.406883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.406883 (E_RNA) where: Base-Base interactions energy: -419.710 where: short stacking energy: -158.590 Base-Backbone interact. energy: 3.925 local terms energy: -188.621629 where: bonds (distance) C4'-P energy: -42.618 bonds (distance) P-C4' energy: -37.396 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -25.315 tors. eta vs tors. theta energy: -35.567 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: 4 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -589.836783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.836783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.836783 (E_RNA) where: Base-Base interactions energy: -387.086 where: short stacking energy: -184.725 Base-Backbone interact. energy: -0.456 local terms energy: -202.294657 where: bonds (distance) C4'-P energy: -42.551 bonds (distance) P-C4' energy: -37.241 flat angles C4'-P-C4' energy: -46.072 flat angles P-C4'-P energy: -29.455 tors. eta vs tors. theta energy: -46.975 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: 7 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -509.546875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.546875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.546875 (E_RNA) where: Base-Base interactions energy: -325.097 where: short stacking energy: -136.350 Base-Backbone interact. energy: -0.279 local terms energy: -184.171197 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -15.665 tors. eta vs tors. theta energy: -36.616 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: 179 Temperature: 1.250000 Total energy: -462.428090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.428090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.428090 (E_RNA) where: Base-Base interactions energy: -309.565 where: short stacking energy: -135.858 Base-Backbone interact. energy: 1.717 local terms energy: -154.580264 where: bonds (distance) C4'-P energy: -34.837 bonds (distance) P-C4' energy: -27.181 flat angles C4'-P-C4' energy: -44.426 flat angles P-C4'-P energy: -15.687 tors. eta vs tors. theta energy: -32.449 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: 1 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -277.580294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.580294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.580294 (E_RNA) where: Base-Base interactions energy: -132.522 where: short stacking energy: -89.022 Base-Backbone interact. energy: -1.784 local terms energy: -143.273939 where: bonds (distance) C4'-P energy: -42.544 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -32.194 flat angles P-C4'-P energy: -24.074 tors. eta vs tors. theta energy: -2.184 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: 10, replica: 5 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -271.930870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.930870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.930870 (E_RNA) where: Base-Base interactions energy: -137.817 where: short stacking energy: -78.552 Base-Backbone interact. energy: -0.524 local terms energy: -133.589988 where: bonds (distance) C4'-P energy: -41.690 bonds (distance) P-C4' energy: -29.657 flat angles C4'-P-C4' energy: -34.747 flat angles P-C4'-P energy: -27.823 tors. eta vs tors. theta energy: 0.327 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: 6 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -815.598100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.598100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.598100 (E_RNA) where: Base-Base interactions energy: -560.078 where: short stacking energy: -241.535 Base-Backbone interact. energy: -0.560 local terms energy: -254.960144 where: bonds (distance) C4'-P energy: -40.606 bonds (distance) P-C4' energy: -49.054 flat angles C4'-P-C4' energy: -51.431 flat angles P-C4'-P energy: -40.513 tors. eta vs tors. theta energy: -73.356 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: 2, replica: 10 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -724.996647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.996647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.996647 (E_RNA) where: Base-Base interactions energy: -491.223 where: short stacking energy: -218.971 Base-Backbone interact. energy: -0.579 local terms energy: -233.194855 where: bonds (distance) C4'-P energy: -47.758 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -28.990 tors. eta vs tors. theta energy: -67.932 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: 3, replica: 2 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -757.559504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.559504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.559504 (E_RNA) where: Base-Base interactions energy: -514.697 where: short stacking energy: -228.133 Base-Backbone interact. energy: 0.104 local terms energy: -242.966556 where: bonds (distance) C4'-P energy: -44.171 bonds (distance) P-C4' energy: -45.525 flat angles C4'-P-C4' energy: -51.680 flat angles P-C4'-P energy: -36.030 tors. eta vs tors. theta energy: -65.561 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: 4, replica: 3 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -698.286242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.286242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.286242 (E_RNA) where: Base-Base interactions energy: -484.840 where: short stacking energy: -216.268 Base-Backbone interact. energy: -0.302 local terms energy: -213.144286 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -42.413 flat angles C4'-P-C4' energy: -48.455 flat angles P-C4'-P energy: -31.238 tors. eta vs tors. theta energy: -53.632 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: 180 Temperature: 1.100000 Total energy: -642.294744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.294744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.294744 (E_RNA) where: Base-Base interactions energy: -436.259 where: short stacking energy: -182.365 Base-Backbone interact. energy: -0.852 local terms energy: -205.183505 where: bonds (distance) C4'-P energy: -43.107 bonds (distance) P-C4' energy: -46.243 flat angles C4'-P-C4' energy: -41.772 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -50.317 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: 6, replica: 9 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -596.337797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.337797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.337797 (E_RNA) where: Base-Base interactions energy: -411.188 where: short stacking energy: -162.293 Base-Backbone interact. energy: 0.898 local terms energy: -186.047979 where: bonds (distance) C4'-P energy: -33.398 bonds (distance) P-C4' energy: -46.398 flat angles C4'-P-C4' energy: -42.595 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -33.935 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: 7, replica: 8 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -481.643669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.643669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.643669 (E_RNA) where: Base-Base interactions energy: -304.451 where: short stacking energy: -142.165 Base-Backbone interact. energy: -0.507 local terms energy: -176.686232 where: bonds (distance) C4'-P energy: -40.813 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -35.249 flat angles P-C4'-P energy: -22.966 tors. eta vs tors. theta energy: -35.844 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: 8, replica: 7 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -453.807547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.807547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.807547 (E_RNA) where: Base-Base interactions energy: -279.083 where: short stacking energy: -127.438 Base-Backbone interact. energy: 0.880 local terms energy: -175.604216 where: bonds (distance) C4'-P energy: -44.685 bonds (distance) P-C4' energy: -44.331 flat angles C4'-P-C4' energy: -39.601 flat angles P-C4'-P energy: -27.177 tors. eta vs tors. theta energy: -19.810 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 180 Temperature: 1.300000 Total energy: -271.820735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.820735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.820735 (E_RNA) where: Base-Base interactions energy: -129.767 where: short stacking energy: -72.985 Base-Backbone interact. energy: -1.231 local terms energy: -140.821881 where: bonds (distance) C4'-P energy: -41.069 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -12.084 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: 10, replica: 1 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -306.594933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.594933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.594933 (E_RNA) where: Base-Base interactions energy: -162.911 where: short stacking energy: -80.791 Base-Backbone interact. energy: -3.406 local terms energy: -140.278220 where: bonds (distance) C4'-P energy: -29.106 bonds (distance) P-C4' energy: -41.903 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -18.960 tors. eta vs tors. theta energy: -6.383 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: 6 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -814.843049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.843049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.843049 (E_RNA) where: Base-Base interactions energy: -554.014 where: short stacking energy: -241.445 Base-Backbone interact. energy: -0.163 local terms energy: -260.666847 where: bonds (distance) C4'-P energy: -47.291 bonds (distance) P-C4' energy: -43.866 flat angles C4'-P-C4' energy: -52.361 flat angles P-C4'-P energy: -37.861 tors. eta vs tors. theta energy: -79.289 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: 2 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -759.258009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.258009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.258009 (E_RNA) where: Base-Base interactions energy: -519.718 where: short stacking energy: -229.844 Base-Backbone interact. energy: -0.103 local terms energy: -239.437743 where: bonds (distance) C4'-P energy: -45.641 bonds (distance) P-C4' energy: -49.605 flat angles C4'-P-C4' energy: -47.893 flat angles P-C4'-P energy: -28.905 tors. eta vs tors. theta energy: -67.395 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: 3, replica: 10 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -709.098935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.098935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.098935 (E_RNA) where: Base-Base interactions energy: -486.864 where: short stacking energy: -220.198 Base-Backbone interact. energy: -0.126 local terms energy: -222.109053 where: bonds (distance) C4'-P energy: -47.503 bonds (distance) P-C4' energy: -30.018 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -30.601 tors. eta vs tors. theta energy: -65.712 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: 4, replica: 3 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -647.696464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.696464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.696464 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -186.720 Base-Backbone interact. energy: -0.209 local terms energy: -196.385189 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -37.647 flat angles P-C4'-P energy: -24.520 tors. eta vs tors. theta energy: -47.858 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: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -644.295725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.295725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.295725 (E_RNA) where: Base-Base interactions energy: -431.806 where: short stacking energy: -177.107 Base-Backbone interact. energy: -0.269 local terms energy: -212.219862 where: bonds (distance) C4'-P energy: -33.726 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -29.961 tors. eta vs tors. theta energy: -55.821 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: 6, replica: 8 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -522.915680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.915680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.915680 (E_RNA) where: Base-Base interactions energy: -340.781 where: short stacking energy: -140.100 Base-Backbone interact. energy: 2.028 local terms energy: -184.162409 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -44.542 flat angles C4'-P-C4' energy: -48.064 flat angles P-C4'-P energy: -24.796 tors. eta vs tors. theta energy: -31.934 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: 9 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -576.544935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.544935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.544935 (E_RNA) where: Base-Base interactions energy: -383.039 where: short stacking energy: -158.807 Base-Backbone interact. energy: 0.042 local terms energy: -193.547406 where: bonds (distance) C4'-P energy: -45.235 bonds (distance) P-C4' energy: -44.734 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -18.562 tors. eta vs tors. theta energy: -38.057 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: 8, replica: 7 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -452.780178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.780178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.780178 (E_RNA) where: Base-Base interactions energy: -283.057 where: short stacking energy: -120.715 Base-Backbone interact. energy: -1.151 local terms energy: -168.571747 where: bonds (distance) C4'-P energy: -36.661 bonds (distance) P-C4' energy: -43.942 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -26.194 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: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -276.761256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.761256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.761256 (E_RNA) where: Base-Base interactions energy: -127.404 where: short stacking energy: -85.339 Base-Backbone interact. energy: -1.325 local terms energy: -148.031457 where: bonds (distance) C4'-P energy: -37.066 bonds (distance) P-C4' energy: -38.242 flat angles C4'-P-C4' energy: -36.990 flat angles P-C4'-P energy: -28.283 tors. eta vs tors. theta energy: -7.451 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: 181 Temperature: 1.350000 Total energy: -290.340502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.340502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.340502 (E_RNA) where: Base-Base interactions energy: -149.402 where: short stacking energy: -69.223 Base-Backbone interact. energy: -1.765 local terms energy: -139.173556 where: bonds (distance) C4'-P energy: -36.964 bonds (distance) P-C4' energy: -39.511 flat angles C4'-P-C4' energy: -36.140 flat angles P-C4'-P energy: -27.678 tors. eta vs tors. theta energy: 1.118 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: 1, replica: 6 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -816.134515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.134515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.134515 (E_RNA) where: Base-Base interactions energy: -567.744 where: short stacking energy: -261.579 Base-Backbone interact. energy: -0.295 local terms energy: -248.095224 where: bonds (distance) C4'-P energy: -36.704 bonds (distance) P-C4' energy: -47.020 flat angles C4'-P-C4' energy: -52.571 flat angles P-C4'-P energy: -33.167 tors. eta vs tors. theta energy: -78.633 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: 2, replica: 2 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -773.466979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.466979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.466979 (E_RNA) where: Base-Base interactions energy: -518.279 where: short stacking energy: -226.735 Base-Backbone interact. energy: -1.660 local terms energy: -253.528902 where: bonds (distance) C4'-P energy: -45.419 bonds (distance) P-C4' energy: -49.742 flat angles C4'-P-C4' energy: -50.848 flat angles P-C4'-P energy: -34.197 tors. eta vs tors. theta energy: -73.323 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: 3, replica: 10 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -725.548865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.548865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.548865 (E_RNA) where: Base-Base interactions energy: -485.881 where: short stacking energy: -232.006 Base-Backbone interact. energy: -0.064 local terms energy: -239.604593 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -39.470 flat angles C4'-P-C4' energy: -49.289 flat angles P-C4'-P energy: -33.575 tors. eta vs tors. theta energy: -73.231 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: 4, replica: 3 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -680.819773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.819773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.819773 (E_RNA) where: Base-Base interactions energy: -470.897 where: short stacking energy: -210.527 Base-Backbone interact. energy: -0.199 local terms energy: -209.723282 where: bonds (distance) C4'-P energy: -37.266 bonds (distance) P-C4' energy: -47.156 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -23.840 tors. eta vs tors. theta energy: -58.353 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: 182 Temperature: 1.100000 Total energy: -638.607295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.607295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.607295 (E_RNA) where: Base-Base interactions energy: -442.215 where: short stacking energy: -203.555 Base-Backbone interact. energy: -1.587 local terms energy: -194.806115 where: bonds (distance) C4'-P energy: -36.239 bonds (distance) P-C4' energy: -31.728 flat angles C4'-P-C4' energy: -44.102 flat angles P-C4'-P energy: -28.307 tors. eta vs tors. theta energy: -54.430 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: 6, replica: 8 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -523.264578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.264578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.264578 (E_RNA) where: Base-Base interactions energy: -332.685 where: short stacking energy: -146.448 Base-Backbone interact. energy: -1.102 local terms energy: -189.477307 where: bonds (distance) C4'-P energy: -37.002 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -43.339 flat angles P-C4'-P energy: -27.718 tors. eta vs tors. theta energy: -43.495 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: 7, replica: 9 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -565.930332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.930332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.930332 (E_RNA) where: Base-Base interactions energy: -368.687 where: short stacking energy: -162.103 Base-Backbone interact. energy: -1.244 local terms energy: -195.999454 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -38.196 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -30.828 tors. eta vs tors. theta energy: -40.247 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: 7 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -431.545332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.545332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.545332 (E_RNA) where: Base-Base interactions energy: -277.680 where: short stacking energy: -126.368 Base-Backbone interact. energy: -0.373 local terms energy: -153.492410 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -38.669 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -25.754 tors. eta vs tors. theta energy: -18.239 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: 9, replica: 1 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -323.679837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.679837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.679837 (E_RNA) where: Base-Base interactions energy: -172.077 where: short stacking energy: -102.355 Base-Backbone interact. energy: -0.488 local terms energy: -151.114096 where: bonds (distance) C4'-P energy: -40.831 bonds (distance) P-C4' energy: -42.487 flat angles C4'-P-C4' energy: -27.394 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -19.748 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: 10, replica: 5 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -285.955359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.955359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.955359 (E_RNA) where: Base-Base interactions energy: -145.450 where: short stacking energy: -84.578 Base-Backbone interact. energy: 4.158 local terms energy: -144.663059 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -31.131 flat angles P-C4'-P energy: -20.637 tors. eta vs tors. theta energy: -6.125 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: 1, replica: 6 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -821.273511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.273511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.273511 (E_RNA) where: Base-Base interactions energy: -579.520 where: short stacking energy: -246.776 Base-Backbone interact. energy: -0.226 local terms energy: -241.526857 where: bonds (distance) C4'-P energy: -40.745 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -75.131 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: 2, replica: 2 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -788.304476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.304476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.304476 (E_RNA) where: Base-Base interactions energy: -551.800 where: short stacking energy: -231.828 Base-Backbone interact. energy: -0.056 local terms energy: -236.447674 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -43.655 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -69.765 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: 3, replica: 10 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -728.276966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.276966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.276966 (E_RNA) where: Base-Base interactions energy: -488.376 where: short stacking energy: -217.526 Base-Backbone interact. energy: -2.505 local terms energy: -237.396179 where: bonds (distance) C4'-P energy: -42.361 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -48.724 flat angles P-C4'-P energy: -34.495 tors. eta vs tors. theta energy: -67.459 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: 4, replica: 3 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -708.277455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.277455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.277455 (E_RNA) where: Base-Base interactions energy: -480.757 where: short stacking energy: -209.634 Base-Backbone interact. energy: 1.173 local terms energy: -228.692752 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -41.366 flat angles C4'-P-C4' energy: -51.930 flat angles P-C4'-P energy: -33.021 tors. eta vs tors. theta energy: -64.254 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -632.274282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.274282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.274282 (E_RNA) where: Base-Base interactions energy: -417.533 where: short stacking energy: -189.563 Base-Backbone interact. energy: -0.432 local terms energy: -214.309164 where: bonds (distance) C4'-P energy: -42.736 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -45.391 flat angles P-C4'-P energy: -28.752 tors. eta vs tors. theta energy: -51.354 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: 6, replica: 9 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -557.387457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.387457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.387457 (E_RNA) where: Base-Base interactions energy: -371.020 where: short stacking energy: -158.613 Base-Backbone interact. energy: 1.436 local terms energy: -187.803279 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -31.255 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: 8 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -511.325937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.325937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.325937 (E_RNA) where: Base-Base interactions energy: -334.177 where: short stacking energy: -152.549 Base-Backbone interact. energy: -0.892 local terms energy: -176.257060 where: bonds (distance) C4'-P energy: -36.182 bonds (distance) P-C4' energy: -45.652 flat angles C4'-P-C4' energy: -34.902 flat angles P-C4'-P energy: -24.304 tors. eta vs tors. theta energy: -35.217 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: 7 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -453.062842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.062842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.062842 (E_RNA) where: Base-Base interactions energy: -283.641 where: short stacking energy: -132.668 Base-Backbone interact. energy: -0.146 local terms energy: -169.276203 where: bonds (distance) C4'-P energy: -33.428 bonds (distance) P-C4' energy: -38.979 flat angles C4'-P-C4' energy: -39.293 flat angles P-C4'-P energy: -34.256 tors. eta vs tors. theta energy: -23.320 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: 9, replica: 1 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -336.629976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.629976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.629976 (E_RNA) where: Base-Base interactions energy: -199.526 where: short stacking energy: -87.769 Base-Backbone interact. energy: -1.837 local terms energy: -135.266524 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -36.098 flat angles P-C4'-P energy: -20.648 tors. eta vs tors. theta energy: -3.297 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: 5 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -289.761649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.761649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.761649 (E_RNA) where: Base-Base interactions energy: -130.219 where: short stacking energy: -72.265 Base-Backbone interact. energy: -0.499 local terms energy: -159.043595 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -28.631 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -10.451 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: 1, replica: 2 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -804.012798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.012798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.012798 (E_RNA) where: Base-Base interactions energy: -561.873 where: short stacking energy: -226.033 Base-Backbone interact. energy: -1.570 local terms energy: -240.569354 where: bonds (distance) C4'-P energy: -43.390 bonds (distance) P-C4' energy: -39.213 flat angles C4'-P-C4' energy: -55.797 flat angles P-C4'-P energy: -37.908 tors. eta vs tors. theta energy: -64.262 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: 2, replica: 6 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -809.255309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.255309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.255309 (E_RNA) where: Base-Base interactions energy: -559.515 where: short stacking energy: -248.904 Base-Backbone interact. energy: -0.086 local terms energy: -249.653482 where: bonds (distance) C4'-P energy: -44.752 bonds (distance) P-C4' energy: -46.495 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -28.875 tors. eta vs tors. theta energy: -76.301 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: 3, replica: 10 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -729.133808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.133808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.133808 (E_RNA) where: Base-Base interactions energy: -496.928 where: short stacking energy: -225.252 Base-Backbone interact. energy: -0.406 local terms energy: -231.799863 where: bonds (distance) C4'-P energy: -43.522 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -49.127 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -71.040 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: 4, replica: 3 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -696.070764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.070764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.070764 (E_RNA) where: Base-Base interactions energy: -469.719 where: short stacking energy: -210.429 Base-Backbone interact. energy: -1.407 local terms energy: -224.944639 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -47.704 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -61.739 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: 5, replica: 4 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -625.134543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.134543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.134543 (E_RNA) where: Base-Base interactions energy: -422.293 where: short stacking energy: -198.598 Base-Backbone interact. energy: -0.830 local terms energy: -202.012061 where: bonds (distance) C4'-P energy: -29.069 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -39.085 flat angles P-C4'-P energy: -26.714 tors. eta vs tors. theta energy: -60.083 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: 9 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -579.937350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.937350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.937350 (E_RNA) where: Base-Base interactions energy: -389.203 where: short stacking energy: -164.252 Base-Backbone interact. energy: -0.319 local terms energy: -190.415683 where: bonds (distance) C4'-P energy: -34.391 bonds (distance) P-C4' energy: -46.064 flat angles C4'-P-C4' energy: -44.572 flat angles P-C4'-P energy: -26.669 tors. eta vs tors. theta energy: -38.720 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: 7 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -482.671771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.671771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.671771 (E_RNA) where: Base-Base interactions energy: -306.618 where: short stacking energy: -155.835 Base-Backbone interact. energy: -1.322 local terms energy: -174.731617 where: bonds (distance) C4'-P energy: -40.511 bonds (distance) P-C4' energy: -44.391 flat angles C4'-P-C4' energy: -41.162 flat angles P-C4'-P energy: -23.220 tors. eta vs tors. theta energy: -25.447 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: 8, replica: 8 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -481.713376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.713376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.713376 (E_RNA) where: Base-Base interactions energy: -302.889 where: short stacking energy: -133.368 Base-Backbone interact. energy: -2.189 local terms energy: -176.635294 where: bonds (distance) C4'-P energy: -43.165 bonds (distance) P-C4' energy: -39.947 flat angles C4'-P-C4' energy: -39.391 flat angles P-C4'-P energy: -29.459 tors. eta vs tors. theta energy: -24.673 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: 9, replica: 1 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -360.875029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.875029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.875029 (E_RNA) where: Base-Base interactions energy: -219.379 where: short stacking energy: -93.459 Base-Backbone interact. energy: -2.200 local terms energy: -139.295809 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -33.884 flat angles P-C4'-P energy: -25.162 tors. eta vs tors. theta energy: -7.693 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: 5 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -271.700189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.700189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.700189 (E_RNA) where: Base-Base interactions energy: -128.011 where: short stacking energy: -78.867 Base-Backbone interact. energy: 0.454 local terms energy: -144.142661 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -41.666 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -6.074 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: 2 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -799.888847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.888847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.888847 (E_RNA) where: Base-Base interactions energy: -542.635 where: short stacking energy: -218.843 Base-Backbone interact. energy: -1.043 local terms energy: -256.211128 where: bonds (distance) C4'-P energy: -47.508 bonds (distance) P-C4' energy: -48.093 flat angles C4'-P-C4' energy: -54.308 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -69.727 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: 2, replica: 6 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -800.402899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.402899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.402899 (E_RNA) where: Base-Base interactions energy: -556.655 where: short stacking energy: -238.468 Base-Backbone interact. energy: -0.280 local terms energy: -243.467734 where: bonds (distance) C4'-P energy: -45.763 bonds (distance) P-C4' energy: -34.633 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -36.437 tors. eta vs tors. theta energy: -74.883 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: 3, replica: 10 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -732.187137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.187137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.187137 (E_RNA) where: Base-Base interactions energy: -493.604 where: short stacking energy: -216.724 Base-Backbone interact. energy: 1.624 local terms energy: -240.207032 where: bonds (distance) C4'-P energy: -42.169 bonds (distance) P-C4' energy: -40.214 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -33.762 tors. eta vs tors. theta energy: -71.653 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: 4, replica: 3 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -699.414213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.414213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.414213 (E_RNA) where: Base-Base interactions energy: -477.754 where: short stacking energy: -198.735 Base-Backbone interact. energy: -1.116 local terms energy: -220.543777 where: bonds (distance) C4'-P energy: -47.438 bonds (distance) P-C4' energy: -43.058 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -27.865 tors. eta vs tors. theta energy: -55.946 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: 5, replica: 4 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -659.065938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.065938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.065938 (E_RNA) where: Base-Base interactions energy: -448.996 where: short stacking energy: -204.402 Base-Backbone interact. energy: 1.909 local terms energy: -211.978392 where: bonds (distance) C4'-P energy: -32.402 bonds (distance) P-C4' energy: -44.035 flat angles C4'-P-C4' energy: -50.095 flat angles P-C4'-P energy: -34.669 tors. eta vs tors. theta energy: -50.777 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: 6, replica: 9 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -600.970783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.970783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.970783 (E_RNA) where: Base-Base interactions energy: -406.313 where: short stacking energy: -161.259 Base-Backbone interact. energy: -0.687 local terms energy: -193.970822 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -42.360 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -41.438 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: 7 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -497.606287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.606287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.606287 (E_RNA) where: Base-Base interactions energy: -310.781 where: short stacking energy: -153.346 Base-Backbone interact. energy: 0.431 local terms energy: -187.256126 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -46.504 flat angles C4'-P-C4' energy: -41.077 flat angles P-C4'-P energy: -22.636 tors. eta vs tors. theta energy: -38.060 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: 8 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -463.031348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.031348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.031348 (E_RNA) where: Base-Base interactions energy: -285.636 where: short stacking energy: -132.664 Base-Backbone interact. energy: 0.589 local terms energy: -177.984543 where: bonds (distance) C4'-P energy: -46.427 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -32.524 flat angles P-C4'-P energy: -22.112 tors. eta vs tors. theta energy: -36.580 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: 9, replica: 1 ===================================== Write number: 185 Temperature: 1.300000 Total energy: -284.936914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.936914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.936914 (E_RNA) where: Base-Base interactions energy: -149.778 where: short stacking energy: -74.498 Base-Backbone interact. energy: -0.361 local terms energy: -134.797376 where: bonds (distance) C4'-P energy: -31.433 bonds (distance) P-C4' energy: -36.565 flat angles C4'-P-C4' energy: -38.826 flat angles P-C4'-P energy: -25.143 tors. eta vs tors. theta energy: -2.830 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: 10, replica: 5 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -282.289198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.289198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.289198 (E_RNA) where: Base-Base interactions energy: -154.213 where: short stacking energy: -83.168 Base-Backbone interact. energy: -1.399 local terms energy: -126.676978 where: bonds (distance) C4'-P energy: -34.536 bonds (distance) P-C4' energy: -36.949 flat angles C4'-P-C4' energy: -28.868 flat angles P-C4'-P energy: -17.393 tors. eta vs tors. theta energy: -8.929 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: 6 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -815.377992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.377992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.377992 (E_RNA) where: Base-Base interactions energy: -559.909 where: short stacking energy: -242.956 Base-Backbone interact. energy: -2.324 local terms energy: -253.144941 where: bonds (distance) C4'-P energy: -48.391 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -52.744 flat angles P-C4'-P energy: -34.858 tors. eta vs tors. theta energy: -70.796 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: 2 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -786.392564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.392564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.392564 (E_RNA) where: Base-Base interactions energy: -526.112 where: short stacking energy: -249.672 Base-Backbone interact. energy: -0.124 local terms energy: -260.157040 where: bonds (distance) C4'-P energy: -44.721 bonds (distance) P-C4' energy: -45.717 flat angles C4'-P-C4' energy: -49.235 flat angles P-C4'-P energy: -41.990 tors. eta vs tors. theta energy: -78.494 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: 10 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -738.985391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.985391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.985391 (E_RNA) where: Base-Base interactions energy: -499.888 where: short stacking energy: -215.643 Base-Backbone interact. energy: -0.971 local terms energy: -238.126536 where: bonds (distance) C4'-P energy: -32.371 bonds (distance) P-C4' energy: -51.967 flat angles C4'-P-C4' energy: -47.055 flat angles P-C4'-P energy: -38.161 tors. eta vs tors. theta energy: -68.573 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: 4, replica: 3 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -731.941985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.941985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.941985 (E_RNA) where: Base-Base interactions energy: -495.258 where: short stacking energy: -213.239 Base-Backbone interact. energy: -1.664 local terms energy: -235.019859 where: bonds (distance) C4'-P energy: -39.128 bonds (distance) P-C4' energy: -49.805 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -27.857 tors. eta vs tors. theta energy: -67.134 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -647.762684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.762684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.762684 (E_RNA) where: Base-Base interactions energy: -430.878 where: short stacking energy: -194.567 Base-Backbone interact. energy: -0.314 local terms energy: -216.571288 where: bonds (distance) C4'-P energy: -43.394 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -45.526 flat angles P-C4'-P energy: -26.489 tors. eta vs tors. theta energy: -60.574 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: 6, replica: 9 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -621.364587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.364587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.364587 (E_RNA) where: Base-Base interactions energy: -422.667 where: short stacking energy: -179.461 Base-Backbone interact. energy: -0.806 local terms energy: -197.891254 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -39.365 flat angles C4'-P-C4' energy: -43.132 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -47.628 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: 7, replica: 8 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -443.682844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.682844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.682844 (E_RNA) where: Base-Base interactions energy: -280.579 where: short stacking energy: -137.732 Base-Backbone interact. energy: -1.615 local terms energy: -161.489071 where: bonds (distance) C4'-P energy: -40.041 bonds (distance) P-C4' energy: -38.678 flat angles C4'-P-C4' energy: -34.108 flat angles P-C4'-P energy: -18.933 tors. eta vs tors. theta energy: -29.729 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: 7 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -444.872896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.872896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.872896 (E_RNA) where: Base-Base interactions energy: -273.087 where: short stacking energy: -127.462 Base-Backbone interact. energy: 0.111 local terms energy: -171.896672 where: bonds (distance) C4'-P energy: -35.550 bonds (distance) P-C4' energy: -36.947 flat angles C4'-P-C4' energy: -35.630 flat angles P-C4'-P energy: -29.508 tors. eta vs tors. theta energy: -34.262 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: 9, replica: 5 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -302.261265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.261265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.261265 (E_RNA) where: Base-Base interactions energy: -155.856 where: short stacking energy: -74.836 Base-Backbone interact. energy: -0.448 local terms energy: -145.957513 where: bonds (distance) C4'-P energy: -35.660 bonds (distance) P-C4' energy: -41.323 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -22.329 tors. eta vs tors. theta energy: -6.391 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: 186 Temperature: 1.350000 Total energy: -310.914065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.914065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.914065 (E_RNA) where: Base-Base interactions energy: -187.826 where: short stacking energy: -100.833 Base-Backbone interact. energy: -0.607 local terms energy: -122.481355 where: bonds (distance) C4'-P energy: -18.780 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -31.718 flat angles P-C4'-P energy: -23.636 tors. eta vs tors. theta energy: -9.172 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: 6 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -817.279692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.279692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.279692 (E_RNA) where: Base-Base interactions energy: -569.203 where: short stacking energy: -238.281 Base-Backbone interact. energy: -0.269 local terms energy: -247.808210 where: bonds (distance) C4'-P energy: -49.514 bonds (distance) P-C4' energy: -40.166 flat angles C4'-P-C4' energy: -49.603 flat angles P-C4'-P energy: -34.797 tors. eta vs tors. theta energy: -73.729 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: 2, replica: 2 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -763.682187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.682187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.682187 (E_RNA) where: Base-Base interactions energy: -519.977 where: short stacking energy: -240.007 Base-Backbone interact. energy: -1.036 local terms energy: -242.669043 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -44.968 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -72.232 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: 3, replica: 10 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -727.213156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.213156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.213156 (E_RNA) where: Base-Base interactions energy: -485.701 where: short stacking energy: -222.354 Base-Backbone interact. energy: -0.148 local terms energy: -241.364037 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -43.986 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -35.113 tors. eta vs tors. theta energy: -68.675 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: 4, replica: 3 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -717.801958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.801958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.801958 (E_RNA) where: Base-Base interactions energy: -488.460 where: short stacking energy: -211.412 Base-Backbone interact. energy: -0.183 local terms energy: -229.159404 where: bonds (distance) C4'-P energy: -40.924 bonds (distance) P-C4' energy: -46.848 flat angles C4'-P-C4' energy: -45.554 flat angles P-C4'-P energy: -35.773 tors. eta vs tors. theta energy: -60.060 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: 5, replica: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -631.045426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.045426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.045426 (E_RNA) where: Base-Base interactions energy: -425.174 where: short stacking energy: -193.720 Base-Backbone interact. energy: -0.608 local terms energy: -205.263694 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -39.243 flat angles C4'-P-C4' energy: -41.351 flat angles P-C4'-P energy: -27.286 tors. eta vs tors. theta energy: -52.099 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: 6, replica: 9 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -628.142479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.142479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.142479 (E_RNA) where: Base-Base interactions energy: -417.132 where: short stacking energy: -185.468 Base-Backbone interact. energy: -0.819 local terms energy: -210.191526 where: bonds (distance) C4'-P energy: -44.427 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -44.235 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: 7, replica: 8 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -483.011981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.011981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.011981 (E_RNA) where: Base-Base interactions energy: -323.691 where: short stacking energy: -149.172 Base-Backbone interact. energy: -0.060 local terms energy: -159.261048 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -22.911 flat angles P-C4'-P energy: -21.771 tors. eta vs tors. theta energy: -34.858 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: 8, replica: 7 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -482.282689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.282689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.282689 (E_RNA) where: Base-Base interactions energy: -286.865 where: short stacking energy: -126.575 Base-Backbone interact. energy: -0.435 local terms energy: -194.982340 where: bonds (distance) C4'-P energy: -46.984 bonds (distance) P-C4' energy: -35.619 flat angles C4'-P-C4' energy: -47.387 flat angles P-C4'-P energy: -27.471 tors. eta vs tors. theta energy: -37.522 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: 9, replica: 5 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -299.771975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.771975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.771975 (E_RNA) where: Base-Base interactions energy: -151.542 where: short stacking energy: -82.847 Base-Backbone interact. energy: 1.263 local terms energy: -149.493190 where: bonds (distance) C4'-P energy: -41.455 bonds (distance) P-C4' energy: -34.912 flat angles C4'-P-C4' energy: -41.536 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -12.021 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: 10, replica: 1 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -281.041224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.041224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.041224 (E_RNA) where: Base-Base interactions energy: -138.142 where: short stacking energy: -77.849 Base-Backbone interact. energy: 3.181 local terms energy: -146.079669 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -49.279 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -24.801 tors. eta vs tors. theta energy: 2.680 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: 2 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -788.793307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.793307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.793307 (E_RNA) where: Base-Base interactions energy: -525.000 where: short stacking energy: -236.711 Base-Backbone interact. energy: 0.349 local terms energy: -264.142311 where: bonds (distance) C4'-P energy: -50.464 bonds (distance) P-C4' energy: -47.928 flat angles C4'-P-C4' energy: -57.181 flat angles P-C4'-P energy: -37.541 tors. eta vs tors. theta energy: -71.028 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: 2, replica: 6 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -794.991304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.991304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.991304 (E_RNA) where: Base-Base interactions energy: -547.805 where: short stacking energy: -242.322 Base-Backbone interact. energy: 1.027 local terms energy: -248.212875 where: bonds (distance) C4'-P energy: -47.100 bonds (distance) P-C4' energy: -38.739 flat angles C4'-P-C4' energy: -52.801 flat angles P-C4'-P energy: -38.765 tors. eta vs tors. theta energy: -70.807 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: 3 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -744.406348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.406348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.406348 (E_RNA) where: Base-Base interactions energy: -512.672 where: short stacking energy: -219.530 Base-Backbone interact. energy: 0.067 local terms energy: -231.801236 where: bonds (distance) C4'-P energy: -45.358 bonds (distance) P-C4' energy: -45.582 flat angles C4'-P-C4' energy: -46.268 flat angles P-C4'-P energy: -32.899 tors. eta vs tors. theta energy: -61.695 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: 4, replica: 10 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -706.448261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.448261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.448261 (E_RNA) where: Base-Base interactions energy: -470.414 where: short stacking energy: -219.372 Base-Backbone interact. energy: -0.343 local terms energy: -235.691983 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -49.488 flat angles C4'-P-C4' energy: -45.272 flat angles P-C4'-P energy: -29.812 tors. eta vs tors. theta energy: -73.397 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: 5, replica: 4 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -616.760605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.760605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.760605 (E_RNA) where: Base-Base interactions energy: -404.977 where: short stacking energy: -189.812 Base-Backbone interact. energy: -0.073 local terms energy: -211.710169 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -41.638 flat angles C4'-P-C4' energy: -46.960 flat angles P-C4'-P energy: -36.152 tors. eta vs tors. theta energy: -51.996 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: 6, replica: 9 ===================================== Write number: 188 Temperature: 1.150000 Total energy: -584.185690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.185690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.185690 (E_RNA) where: Base-Base interactions energy: -396.374 where: short stacking energy: -164.645 Base-Backbone interact. energy: 0.788 local terms energy: -188.599644 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -38.414 flat angles C4'-P-C4' energy: -42.235 flat angles P-C4'-P energy: -24.642 tors. eta vs tors. theta energy: -41.423 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: 7, replica: 7 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -491.554083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.554083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.554083 (E_RNA) where: Base-Base interactions energy: -300.653 where: short stacking energy: -140.495 Base-Backbone interact. energy: 0.406 local terms energy: -191.307258 where: bonds (distance) C4'-P energy: -38.081 bonds (distance) P-C4' energy: -47.178 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -32.476 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: 8, replica: 8 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -460.498220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.498220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.498220 (E_RNA) where: Base-Base interactions energy: -286.796 where: short stacking energy: -124.653 Base-Backbone interact. energy: 0.969 local terms energy: -174.670664 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -43.594 flat angles C4'-P-C4' energy: -37.470 flat angles P-C4'-P energy: -28.015 tors. eta vs tors. theta energy: -31.018 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: 9, replica: 1 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -313.305189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.305189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.305189 (E_RNA) where: Base-Base interactions energy: -160.857 where: short stacking energy: -91.304 Base-Backbone interact. energy: 1.453 local terms energy: -153.901287 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -43.593 flat angles C4'-P-C4' energy: -29.583 flat angles P-C4'-P energy: -23.290 tors. eta vs tors. theta energy: -16.124 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: 10, replica: 5 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -285.226556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.226556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.226556 (E_RNA) where: Base-Base interactions energy: -168.105 where: short stacking energy: -102.474 Base-Backbone interact. energy: -0.358 local terms energy: -116.763201 where: bonds (distance) C4'-P energy: -32.242 bonds (distance) P-C4' energy: -39.481 flat angles C4'-P-C4' energy: -25.102 flat angles P-C4'-P energy: -20.723 tors. eta vs tors. theta energy: 0.784 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: 1, replica: 2 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -796.860137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.860137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.860137 (E_RNA) where: Base-Base interactions energy: -562.349 where: short stacking energy: -244.992 Base-Backbone interact. energy: -0.204 local terms energy: -234.307372 where: bonds (distance) C4'-P energy: -28.184 bonds (distance) P-C4' energy: -48.487 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -37.397 tors. eta vs tors. theta energy: -69.883 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: 189 Temperature: 0.950000 Total energy: -801.872549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.872549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.872549 (E_RNA) where: Base-Base interactions energy: -551.613 where: short stacking energy: -241.331 Base-Backbone interact. energy: -1.393 local terms energy: -248.867145 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -47.080 flat angles C4'-P-C4' energy: -52.169 flat angles P-C4'-P energy: -33.929 tors. eta vs tors. theta energy: -73.782 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: 3, replica: 3 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -730.505838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.505838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.505838 (E_RNA) where: Base-Base interactions energy: -501.814 where: short stacking energy: -214.573 Base-Backbone interact. energy: -0.472 local terms energy: -228.219489 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -50.281 flat angles P-C4'-P energy: -29.610 tors. eta vs tors. theta energy: -64.159 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: 10 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -716.445143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.445143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.445143 (E_RNA) where: Base-Base interactions energy: -484.586 where: short stacking energy: -219.249 Base-Backbone interact. energy: -0.290 local terms energy: -231.569517 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -40.245 flat angles C4'-P-C4' energy: -48.841 flat angles P-C4'-P energy: -33.273 tors. eta vs tors. theta energy: -62.914 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: 4 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -622.631386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.631386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.631386 (E_RNA) where: Base-Base interactions energy: -408.665 where: short stacking energy: -184.247 Base-Backbone interact. energy: -0.664 local terms energy: -213.301497 where: bonds (distance) C4'-P energy: -40.613 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -50.568 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: 6, replica: 9 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -606.694930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.694930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.694930 (E_RNA) where: Base-Base interactions energy: -412.439 where: short stacking energy: -170.921 Base-Backbone interact. energy: -1.895 local terms energy: -192.361181 where: bonds (distance) C4'-P energy: -36.322 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -39.658 flat angles P-C4'-P energy: -25.470 tors. eta vs tors. theta energy: -39.545 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: 7, replica: 7 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -474.475072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.475072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.475072 (E_RNA) where: Base-Base interactions energy: -291.236 where: short stacking energy: -134.901 Base-Backbone interact. energy: -0.808 local terms energy: -182.430465 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -47.543 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -26.598 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: 8 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -502.409141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.409141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.409141 (E_RNA) where: Base-Base interactions energy: -308.534 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.199 local terms energy: -193.675763 where: bonds (distance) C4'-P energy: -41.484 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -46.201 flat angles P-C4'-P energy: -30.409 tors. eta vs tors. theta energy: -30.647 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: 9, replica: 1 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -308.757578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.757578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.757578 (E_RNA) where: Base-Base interactions energy: -158.786 where: short stacking energy: -89.833 Base-Backbone interact. energy: -0.921 local terms energy: -149.051342 where: bonds (distance) C4'-P energy: -34.660 bonds (distance) P-C4' energy: -35.797 flat angles C4'-P-C4' energy: -43.420 flat angles P-C4'-P energy: -22.928 tors. eta vs tors. theta energy: -12.245 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: 10, replica: 5 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -251.866986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.866986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.866986 (E_RNA) where: Base-Base interactions energy: -116.771 where: short stacking energy: -76.116 Base-Backbone interact. energy: -0.583 local terms energy: -134.513221 where: bonds (distance) C4'-P energy: -32.781 bonds (distance) P-C4' energy: -41.832 flat angles C4'-P-C4' energy: -35.468 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: 0.659 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: 6 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -813.554013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.554013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.554013 (E_RNA) where: Base-Base interactions energy: -554.116 where: short stacking energy: -239.161 Base-Backbone interact. energy: 0.035 local terms energy: -259.473057 where: bonds (distance) C4'-P energy: -45.116 bonds (distance) P-C4' energy: -49.010 flat angles C4'-P-C4' energy: -51.730 flat angles P-C4'-P energy: -36.800 tors. eta vs tors. theta energy: -76.817 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: 2 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -756.927104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.927104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.927104 (E_RNA) where: Base-Base interactions energy: -517.591 where: short stacking energy: -220.918 Base-Backbone interact. energy: 0.440 local terms energy: -239.776519 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -36.706 tors. eta vs tors. theta energy: -63.169 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: 3, replica: 10 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -731.377507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.377507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.377507 (E_RNA) where: Base-Base interactions energy: -492.999 where: short stacking energy: -233.741 Base-Backbone interact. energy: -0.103 local terms energy: -238.275722 where: bonds (distance) C4'-P energy: -38.861 bonds (distance) P-C4' energy: -48.276 flat angles C4'-P-C4' energy: -49.123 flat angles P-C4'-P energy: -28.941 tors. eta vs tors. theta energy: -73.075 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -703.226170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.226170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.226170 (E_RNA) where: Base-Base interactions energy: -509.621 where: short stacking energy: -203.244 Base-Backbone interact. energy: -0.253 local terms energy: -193.352041 where: bonds (distance) C4'-P energy: -34.932 bonds (distance) P-C4' energy: -34.729 flat angles C4'-P-C4' energy: -36.139 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -62.529 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: 9 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -615.273820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.273820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.273820 (E_RNA) where: Base-Base interactions energy: -410.372 where: short stacking energy: -168.437 Base-Backbone interact. energy: -0.870 local terms energy: -204.032438 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -51.467 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -35.810 Dist. restrs. and SS energy: 0.000 (S_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: 190 Temperature: 1.150000 Total energy: -581.598178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.598178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.598178 (E_RNA) where: Base-Base interactions energy: -370.793 where: short stacking energy: -163.479 Base-Backbone interact. energy: -0.652 local terms energy: -210.153574 where: bonds (distance) C4'-P energy: -40.933 bonds (distance) P-C4' energy: -43.642 flat angles C4'-P-C4' energy: -42.013 flat angles P-C4'-P energy: -37.829 tors. eta vs tors. theta energy: -45.737 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: 7, replica: 7 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -472.533707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.533707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.533707 (E_RNA) where: Base-Base interactions energy: -294.631 where: short stacking energy: -132.199 Base-Backbone interact. energy: 1.714 local terms energy: -179.616648 where: bonds (distance) C4'-P energy: -37.730 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -43.605 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -30.044 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: 8 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -461.309363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.309363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.309363 (E_RNA) where: Base-Base interactions energy: -292.125 where: short stacking energy: -119.825 Base-Backbone interact. energy: -0.733 local terms energy: -168.451617 where: bonds (distance) C4'-P energy: -38.239 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -24.085 tors. eta vs tors. theta energy: -27.268 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: 9, replica: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -262.239329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.239329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.239329 (E_RNA) where: Base-Base interactions energy: -142.201 where: short stacking energy: -80.756 Base-Backbone interact. energy: -1.304 local terms energy: -118.733660 where: bonds (distance) C4'-P energy: -32.519 bonds (distance) P-C4' energy: -29.829 flat angles C4'-P-C4' energy: -35.542 flat angles P-C4'-P energy: -18.033 tors. eta vs tors. theta energy: -2.811 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: 10, replica: 1 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -297.695423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.695423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.695423 (E_RNA) where: Base-Base interactions energy: -156.623 where: short stacking energy: -90.105 Base-Backbone interact. energy: 2.578 local terms energy: -143.650780 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -32.367 flat angles C4'-P-C4' energy: -32.892 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -10.295 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: 6 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -821.220260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.220260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.220260 (E_RNA) where: Base-Base interactions energy: -569.449 where: short stacking energy: -243.808 Base-Backbone interact. energy: -0.445 local terms energy: -251.326738 where: bonds (distance) C4'-P energy: -49.052 bonds (distance) P-C4' energy: -47.965 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -31.184 tors. eta vs tors. theta energy: -71.877 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: 2, replica: 10 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -730.611737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.611737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.611737 (E_RNA) where: Base-Base interactions energy: -499.963 where: short stacking energy: -225.471 Base-Backbone interact. energy: 0.749 local terms energy: -231.397329 where: bonds (distance) C4'-P energy: -44.746 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -49.280 flat angles P-C4'-P energy: -35.966 tors. eta vs tors. theta energy: -60.197 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: 3, replica: 2 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -747.353814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.353814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.353814 (E_RNA) where: Base-Base interactions energy: -516.788 where: short stacking energy: -228.228 Base-Backbone interact. energy: 0.170 local terms energy: -230.734961 where: bonds (distance) C4'-P energy: -40.438 bonds (distance) P-C4' energy: -48.907 flat angles C4'-P-C4' energy: -50.896 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -67.883 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: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -725.726828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.726828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.726828 (E_RNA) where: Base-Base interactions energy: -504.082 where: short stacking energy: -216.808 Base-Backbone interact. energy: -0.120 local terms energy: -221.525595 where: bonds (distance) C4'-P energy: -38.392 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -43.901 flat angles P-C4'-P energy: -31.954 tors. eta vs tors. theta energy: -62.526 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: 5, replica: 9 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -609.917073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.917073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.917073 (E_RNA) where: Base-Base interactions energy: -409.820 where: short stacking energy: -172.659 Base-Backbone interact. energy: -0.405 local terms energy: -199.692937 where: bonds (distance) C4'-P energy: -37.222 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -41.371 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -42.823 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: 6, replica: 4 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -570.545298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.545298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.545298 (E_RNA) where: Base-Base interactions energy: -363.670 where: short stacking energy: -170.435 Base-Backbone interact. energy: -0.895 local terms energy: -205.979453 where: bonds (distance) C4'-P energy: -41.191 bonds (distance) P-C4' energy: -40.695 flat angles C4'-P-C4' energy: -47.252 flat angles P-C4'-P energy: -32.108 tors. eta vs tors. theta energy: -44.734 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: 7 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -463.406006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.406006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.406006 (E_RNA) where: Base-Base interactions energy: -287.794 where: short stacking energy: -133.669 Base-Backbone interact. energy: 2.462 local terms energy: -178.073678 where: bonds (distance) C4'-P energy: -35.847 bonds (distance) P-C4' energy: -39.122 flat angles C4'-P-C4' energy: -43.923 flat angles P-C4'-P energy: -27.100 tors. eta vs tors. theta energy: -32.082 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: 8 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -470.044298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.044298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.044298 (E_RNA) where: Base-Base interactions energy: -311.510 where: short stacking energy: -125.316 Base-Backbone interact. energy: -0.347 local terms energy: -158.187085 where: bonds (distance) C4'-P energy: -28.908 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -35.804 flat angles P-C4'-P energy: -24.413 tors. eta vs tors. theta energy: -28.497 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: 5 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -268.924747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.924747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.924747 (E_RNA) where: Base-Base interactions energy: -129.079 where: short stacking energy: -78.788 Base-Backbone interact. energy: 0.963 local terms energy: -140.808672 where: bonds (distance) C4'-P energy: -39.242 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -18.717 tors. eta vs tors. theta energy: 0.600 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: 10, replica: 1 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -290.217265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.217265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.217265 (E_RNA) where: Base-Base interactions energy: -149.417 where: short stacking energy: -90.048 Base-Backbone interact. energy: 1.300 local terms energy: -142.100052 where: bonds (distance) C4'-P energy: -24.473 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -43.304 flat angles P-C4'-P energy: -17.430 tors. eta vs tors. theta energy: -9.997 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: 1, replica: 6 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -809.111865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.111865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.111865 (E_RNA) where: Base-Base interactions energy: -564.238 where: short stacking energy: -237.015 Base-Backbone interact. energy: -0.588 local terms energy: -244.286249 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -49.084 flat angles C4'-P-C4' energy: -49.836 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -70.235 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: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -731.166520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.166520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.166520 (E_RNA) where: Base-Base interactions energy: -483.765 where: short stacking energy: -221.095 Base-Backbone interact. energy: -0.025 local terms energy: -247.376361 where: bonds (distance) C4'-P energy: -43.333 bonds (distance) P-C4' energy: -48.867 flat angles C4'-P-C4' energy: -56.934 flat angles P-C4'-P energy: -31.557 tors. eta vs tors. theta energy: -66.684 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: 3 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -734.567269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.567269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.567269 (E_RNA) where: Base-Base interactions energy: -484.343 where: short stacking energy: -220.212 Base-Backbone interact. energy: -0.109 local terms energy: -250.115119 where: bonds (distance) C4'-P energy: -45.393 bonds (distance) P-C4' energy: -46.258 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -36.588 tors. eta vs tors. theta energy: -69.119 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: 4, replica: 2 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -724.151073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.151073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.151073 (E_RNA) where: Base-Base interactions energy: -489.165 where: short stacking energy: -220.240 Base-Backbone interact. energy: -1.330 local terms energy: -233.656462 where: bonds (distance) C4'-P energy: -45.085 bonds (distance) P-C4' energy: -43.496 flat angles C4'-P-C4' energy: -45.933 flat angles P-C4'-P energy: -34.975 tors. eta vs tors. theta energy: -64.168 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: 9 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -642.285955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.285955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.285955 (E_RNA) where: Base-Base interactions energy: -437.819 where: short stacking energy: -198.596 Base-Backbone interact. energy: -1.388 local terms energy: -203.079003 where: bonds (distance) C4'-P energy: -40.717 bonds (distance) P-C4' energy: -33.146 flat angles C4'-P-C4' energy: -40.129 flat angles P-C4'-P energy: -34.763 tors. eta vs tors. theta energy: -54.323 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: 6, replica: 4 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -550.769739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.769739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.769739 (E_RNA) where: Base-Base interactions energy: -346.169 where: short stacking energy: -163.315 Base-Backbone interact. energy: -2.045 local terms energy: -202.555607 where: bonds (distance) C4'-P energy: -37.805 bonds (distance) P-C4' energy: -47.338 flat angles C4'-P-C4' energy: -49.727 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -36.986 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: 7, replica: 8 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -530.522985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.522985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.522985 (E_RNA) where: Base-Base interactions energy: -354.097 where: short stacking energy: -157.414 Base-Backbone interact. energy: -0.314 local terms energy: -176.112547 where: bonds (distance) C4'-P energy: -36.764 bonds (distance) P-C4' energy: -42.625 flat angles C4'-P-C4' energy: -40.563 flat angles P-C4'-P energy: -19.541 tors. eta vs tors. theta energy: -36.620 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: 8, replica: 7 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -422.595021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.595021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.595021 (E_RNA) where: Base-Base interactions energy: -265.598 where: short stacking energy: -112.643 Base-Backbone interact. energy: 3.406 local terms energy: -160.403762 where: bonds (distance) C4'-P energy: -34.697 bonds (distance) P-C4' energy: -41.214 flat angles C4'-P-C4' energy: -44.299 flat angles P-C4'-P energy: -14.275 tors. eta vs tors. theta energy: -25.919 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: 5 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -311.205720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.205720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.205720 (E_RNA) where: Base-Base interactions energy: -170.059 where: short stacking energy: -77.471 Base-Backbone interact. energy: -1.396 local terms energy: -139.750740 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -34.871 flat angles C4'-P-C4' energy: -27.469 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -5.233 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: 192 Temperature: 1.350000 Total energy: -194.624719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.624719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.624719 (E_RNA) where: Base-Base interactions energy: -73.840 where: short stacking energy: -56.778 Base-Backbone interact. energy: -0.394 local terms energy: -120.389911 where: bonds (distance) C4'-P energy: -44.186 bonds (distance) P-C4' energy: -31.909 flat angles C4'-P-C4' energy: -37.331 flat angles P-C4'-P energy: -20.843 tors. eta vs tors. theta energy: 13.879 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: 1, replica: 6 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -812.283875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.283875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.283875 (E_RNA) where: Base-Base interactions energy: -552.572 where: short stacking energy: -232.201 Base-Backbone interact. energy: 0.659 local terms energy: -260.371148 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -52.745 flat angles C4'-P-C4' energy: -52.593 flat angles P-C4'-P energy: -37.554 tors. eta vs tors. theta energy: -69.015 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: 3 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -749.556265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.556265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.556265 (E_RNA) where: Base-Base interactions energy: -511.665 where: short stacking energy: -228.762 Base-Backbone interact. energy: -0.551 local terms energy: -237.339781 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -51.227 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -67.343 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: 3, replica: 10 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -736.225597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.225597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.225597 (E_RNA) where: Base-Base interactions energy: -492.134 where: short stacking energy: -236.354 Base-Backbone interact. energy: 0.942 local terms energy: -245.033917 where: bonds (distance) C4'-P energy: -45.512 bonds (distance) P-C4' energy: -41.659 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -38.676 tors. eta vs tors. theta energy: -67.680 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: 4, replica: 2 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -733.730355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.730355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.730355 (E_RNA) where: Base-Base interactions energy: -504.128 where: short stacking energy: -224.532 Base-Backbone interact. energy: 1.212 local terms energy: -230.814517 where: bonds (distance) C4'-P energy: -40.873 bonds (distance) P-C4' energy: -41.294 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -33.192 tors. eta vs tors. theta energy: -64.282 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: 9 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -638.654877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.654877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.654877 (E_RNA) where: Base-Base interactions energy: -426.426 where: short stacking energy: -188.817 Base-Backbone interact. energy: -1.119 local terms energy: -211.109780 where: bonds (distance) C4'-P energy: -43.375 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -45.903 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -52.662 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: 6, replica: 8 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -585.062200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.062200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.062200 (E_RNA) where: Base-Base interactions energy: -369.913 where: short stacking energy: -170.626 Base-Backbone interact. energy: -0.205 local terms energy: -214.943680 where: bonds (distance) C4'-P energy: -42.694 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -47.398 flat angles P-C4'-P energy: -32.890 tors. eta vs tors. theta energy: -44.075 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: 4 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -531.908881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.908881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.908881 (E_RNA) where: Base-Base interactions energy: -343.131 where: short stacking energy: -154.547 Base-Backbone interact. energy: -1.759 local terms energy: -187.019039 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -45.398 flat angles C4'-P-C4' energy: -40.754 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -48.931 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: 7 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -431.898991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.898991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.898991 (E_RNA) where: Base-Base interactions energy: -264.375 where: short stacking energy: -124.711 Base-Backbone interact. energy: -1.609 local terms energy: -165.914503 where: bonds (distance) C4'-P energy: -32.574 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -38.545 flat angles P-C4'-P energy: -22.611 tors. eta vs tors. theta energy: -27.164 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: 5 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -375.660108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.660108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.660108 (E_RNA) where: Base-Base interactions energy: -219.744 where: short stacking energy: -98.693 Base-Backbone interact. energy: 0.524 local terms energy: -156.440490 where: bonds (distance) C4'-P energy: -29.476 bonds (distance) P-C4' energy: -41.518 flat angles C4'-P-C4' energy: -41.035 flat angles P-C4'-P energy: -27.087 tors. eta vs tors. theta energy: -17.325 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: 1 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -227.978477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.978477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.978477 (E_RNA) where: Base-Base interactions energy: -91.549 where: short stacking energy: -60.221 Base-Backbone interact. energy: -0.903 local terms energy: -135.526028 where: bonds (distance) C4'-P energy: -33.756 bonds (distance) P-C4' energy: -44.621 flat angles C4'-P-C4' energy: -35.605 flat angles P-C4'-P energy: -23.284 tors. eta vs tors. theta energy: 1.740 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: 1, replica: 6 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -803.255154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.255154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.255154 (E_RNA) where: Base-Base interactions energy: -553.910 where: short stacking energy: -228.537 Base-Backbone interact. energy: -0.551 local terms energy: -248.795009 where: bonds (distance) C4'-P energy: -40.291 bonds (distance) P-C4' energy: -50.444 flat angles C4'-P-C4' energy: -52.700 flat angles P-C4'-P energy: -35.880 tors. eta vs tors. theta energy: -69.481 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: 3 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -755.156453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.156453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.156453 (E_RNA) where: Base-Base interactions energy: -508.613 where: short stacking energy: -225.588 Base-Backbone interact. energy: 2.421 local terms energy: -248.964086 where: bonds (distance) C4'-P energy: -48.010 bonds (distance) P-C4' energy: -48.422 flat angles C4'-P-C4' energy: -51.442 flat angles P-C4'-P energy: -33.955 tors. eta vs tors. theta energy: -67.136 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: 3, replica: 2 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -756.445905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.445905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.445905 (E_RNA) where: Base-Base interactions energy: -518.938 where: short stacking energy: -223.344 Base-Backbone interact. energy: 0.092 local terms energy: -237.599045 where: bonds (distance) C4'-P energy: -47.375 bonds (distance) P-C4' energy: -46.159 flat angles C4'-P-C4' energy: -49.448 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -65.419 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: 4, replica: 10 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -711.285998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.285998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.285998 (E_RNA) where: Base-Base interactions energy: -493.159 where: short stacking energy: -225.017 Base-Backbone interact. energy: -0.101 local terms energy: -218.026331 where: bonds (distance) C4'-P energy: -32.999 bonds (distance) P-C4' energy: -45.648 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -28.755 tors. eta vs tors. theta energy: -66.556 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: 5, replica: 9 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -630.825257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.825257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.825257 (E_RNA) where: Base-Base interactions energy: -429.637 where: short stacking energy: -190.513 Base-Backbone interact. energy: -1.285 local terms energy: -199.903749 where: bonds (distance) C4'-P energy: -33.477 bonds (distance) P-C4' energy: -48.220 flat angles C4'-P-C4' energy: -48.084 flat angles P-C4'-P energy: -23.926 tors. eta vs tors. theta energy: -46.197 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: 8 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -578.638518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.638518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.638518 (E_RNA) where: Base-Base interactions energy: -373.599 where: short stacking energy: -170.087 Base-Backbone interact. energy: -2.958 local terms energy: -202.081483 where: bonds (distance) C4'-P energy: -45.800 bonds (distance) P-C4' energy: -41.709 flat angles C4'-P-C4' energy: -43.520 flat angles P-C4'-P energy: -30.454 tors. eta vs tors. theta energy: -40.600 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: 194 Temperature: 1.200000 Total energy: -567.518534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.518534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.518534 (E_RNA) where: Base-Base interactions energy: -381.841 where: short stacking energy: -157.762 Base-Backbone interact. energy: 0.231 local terms energy: -185.909028 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -38.919 flat angles C4'-P-C4' energy: -42.773 flat angles P-C4'-P energy: -31.173 tors. eta vs tors. theta energy: -36.135 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: 7 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -444.413838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.413838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.413838 (E_RNA) where: Base-Base interactions energy: -300.114 where: short stacking energy: -125.349 Base-Backbone interact. energy: 0.163 local terms energy: -144.462445 where: bonds (distance) C4'-P energy: -35.237 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -13.055 tors. eta vs tors. theta energy: -19.651 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: 9, replica: 5 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -360.712710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.712710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.712710 (E_RNA) where: Base-Base interactions energy: -209.360 where: short stacking energy: -111.841 Base-Backbone interact. energy: -0.667 local terms energy: -150.685342 where: bonds (distance) C4'-P energy: -43.977 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -28.773 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -11.697 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: 10, replica: 1 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -205.682119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.682119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.682119 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -51.159 Base-Backbone interact. energy: 0.242 local terms energy: -133.106115 where: bonds (distance) C4'-P energy: -47.732 bonds (distance) P-C4' energy: -35.025 flat angles C4'-P-C4' energy: -37.881 flat angles P-C4'-P energy: -18.050 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: 6 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -805.371472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.371472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.371472 (E_RNA) where: Base-Base interactions energy: -559.961 where: short stacking energy: -233.440 Base-Backbone interact. energy: -0.634 local terms energy: -244.776252 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -47.055 flat angles C4'-P-C4' energy: -54.955 flat angles P-C4'-P energy: -32.474 tors. eta vs tors. theta energy: -66.983 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: 2, replica: 2 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -788.316160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.316160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.316160 (E_RNA) where: Base-Base interactions energy: -550.451 where: short stacking energy: -239.335 Base-Backbone interact. energy: -0.886 local terms energy: -236.978389 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -45.677 flat angles C4'-P-C4' energy: -50.097 flat angles P-C4'-P energy: -31.820 tors. eta vs tors. theta energy: -69.126 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: 195 Temperature: 1.000000 Total energy: -733.579253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.579253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.579253 (E_RNA) where: Base-Base interactions energy: -503.529 where: short stacking energy: -226.253 Base-Backbone interact. energy: 0.093 local terms energy: -230.143461 where: bonds (distance) C4'-P energy: -41.895 bonds (distance) P-C4' energy: -44.091 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -30.824 tors. eta vs tors. theta energy: -68.193 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: 4, replica: 10 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -700.708182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.708182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.708182 (E_RNA) where: Base-Base interactions energy: -480.032 where: short stacking energy: -204.377 Base-Backbone interact. energy: -1.046 local terms energy: -219.630307 where: bonds (distance) C4'-P energy: -42.576 bonds (distance) P-C4' energy: -33.472 flat angles C4'-P-C4' energy: -49.211 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -68.137 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: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -632.961224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.961224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.961224 (E_RNA) where: Base-Base interactions energy: -411.822 where: short stacking energy: -179.272 Base-Backbone interact. energy: 0.086 local terms energy: -221.225126 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -49.117 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -41.972 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: 6, replica: 4 ===================================== Write number: 195 Temperature: 1.150000 Total energy: -579.736376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.736376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.736376 (E_RNA) where: Base-Base interactions energy: -389.967 where: short stacking energy: -170.716 Base-Backbone interact. energy: -0.985 local terms energy: -188.785093 where: bonds (distance) C4'-P energy: -37.244 bonds (distance) P-C4' energy: -44.320 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -23.004 tors. eta vs tors. theta energy: -43.405 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: 8 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -559.193688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.193688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.193688 (E_RNA) where: Base-Base interactions energy: -365.530 where: short stacking energy: -155.701 Base-Backbone interact. energy: -0.579 local terms energy: -193.084634 where: bonds (distance) C4'-P energy: -45.004 bonds (distance) P-C4' energy: -36.904 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -30.629 tors. eta vs tors. theta energy: -39.349 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: 7 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -444.194050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.194050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.194050 (E_RNA) where: Base-Base interactions energy: -288.149 where: short stacking energy: -128.433 Base-Backbone interact. energy: -0.926 local terms energy: -155.119485 where: bonds (distance) C4'-P energy: -35.219 bonds (distance) P-C4' energy: -34.081 flat angles C4'-P-C4' energy: -43.357 flat angles P-C4'-P energy: -17.347 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: 9, replica: 5 ===================================== Write number: 195 Temperature: 1.300000 Total energy: -385.617271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.617271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.617271 (E_RNA) where: Base-Base interactions energy: -225.080 where: short stacking energy: -96.245 Base-Backbone interact. energy: 0.123 local terms energy: -160.660237 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -44.498 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -18.100 tors. eta vs tors. theta energy: -13.682 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: 10, replica: 1 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -202.551677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.551677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.551677 (E_RNA) where: Base-Base interactions energy: -63.077 where: short stacking energy: -57.196 Base-Backbone interact. energy: -1.205 local terms energy: -138.270175 where: bonds (distance) C4'-P energy: -39.057 bonds (distance) P-C4' energy: -46.587 flat angles C4'-P-C4' energy: -32.784 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: 7.207 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: 1, replica: 6 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -813.597130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.597130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.597130 (E_RNA) where: Base-Base interactions energy: -558.675 where: short stacking energy: -227.720 Base-Backbone interact. energy: -0.614 local terms energy: -254.308616 where: bonds (distance) C4'-P energy: -48.700 bonds (distance) P-C4' energy: -50.017 flat angles C4'-P-C4' energy: -51.312 flat angles P-C4'-P energy: -34.408 tors. eta vs tors. theta energy: -69.872 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: 2 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -778.396233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.396233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.396233 (E_RNA) where: Base-Base interactions energy: -544.699 where: short stacking energy: -242.077 Base-Backbone interact. energy: -1.511 local terms energy: -232.186529 where: bonds (distance) C4'-P energy: -38.613 bonds (distance) P-C4' energy: -43.990 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -34.692 tors. eta vs tors. theta energy: -68.633 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: 3, replica: 10 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -715.554209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.554209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.554209 (E_RNA) where: Base-Base interactions energy: -461.210 where: short stacking energy: -209.000 Base-Backbone interact. energy: -1.511 local terms energy: -252.833200 where: bonds (distance) C4'-P energy: -52.347 bonds (distance) P-C4' energy: -47.989 flat angles C4'-P-C4' energy: -53.596 flat angles P-C4'-P energy: -36.592 tors. eta vs tors. theta energy: -62.310 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: 4, replica: 3 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -733.825521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.825521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.825521 (E_RNA) where: Base-Base interactions energy: -497.903 where: short stacking energy: -222.357 Base-Backbone interact. energy: 0.465 local terms energy: -236.388174 where: bonds (distance) C4'-P energy: -41.058 bonds (distance) P-C4' energy: -38.502 flat angles C4'-P-C4' energy: -52.191 flat angles P-C4'-P energy: -32.252 tors. eta vs tors. theta energy: -72.385 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: 5, replica: 4 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -614.698142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.698142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.698142 (E_RNA) where: Base-Base interactions energy: -398.313 where: short stacking energy: -189.259 Base-Backbone interact. energy: -0.182 local terms energy: -216.203171 where: bonds (distance) C4'-P energy: -43.614 bonds (distance) P-C4' energy: -35.856 flat angles C4'-P-C4' energy: -50.938 flat angles P-C4'-P energy: -33.580 tors. eta vs tors. theta energy: -52.215 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: 6, replica: 9 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -608.383223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.383223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.383223 (E_RNA) where: Base-Base interactions energy: -422.882 where: short stacking energy: -169.853 Base-Backbone interact. energy: -1.466 local terms energy: -184.035705 where: bonds (distance) C4'-P energy: -35.171 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -46.640 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -35.923 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: 8 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -567.541358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.541358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.541358 (E_RNA) where: Base-Base interactions energy: -369.945 where: short stacking energy: -179.071 Base-Backbone interact. energy: -1.065 local terms energy: -196.531546 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -34.839 flat angles C4'-P-C4' energy: -39.956 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -51.624 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: 8, replica: 7 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -481.683784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.683784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.683784 (E_RNA) where: Base-Base interactions energy: -307.116 where: short stacking energy: -140.378 Base-Backbone interact. energy: 4.165 local terms energy: -178.732136 where: bonds (distance) C4'-P energy: -37.949 bonds (distance) P-C4' energy: -45.018 flat angles C4'-P-C4' energy: -46.384 flat angles P-C4'-P energy: -21.039 tors. eta vs tors. theta energy: -28.342 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: 9, replica: 5 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -391.515438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.515438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.515438 (E_RNA) where: Base-Base interactions energy: -225.087 where: short stacking energy: -104.929 Base-Backbone interact. energy: -0.526 local terms energy: -165.902527 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -36.975 flat angles P-C4'-P energy: -22.273 tors. eta vs tors. theta energy: -21.873 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: 196 Temperature: 1.350000 Total energy: -211.771805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.771805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.771805 (E_RNA) where: Base-Base interactions energy: -87.494 where: short stacking energy: -42.176 Base-Backbone interact. energy: -0.846 local terms energy: -123.432266 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -31.147 flat angles C4'-P-C4' energy: -41.584 flat angles P-C4'-P energy: -23.629 tors. eta vs tors. theta energy: 8.102 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: 1, replica: 6 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -814.319791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.319791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.319791 (E_RNA) where: Base-Base interactions energy: -552.554 where: short stacking energy: -241.745 Base-Backbone interact. energy: -0.143 local terms energy: -261.623089 where: bonds (distance) C4'-P energy: -43.529 bonds (distance) P-C4' energy: -53.579 flat angles C4'-P-C4' energy: -54.627 flat angles P-C4'-P energy: -37.538 tors. eta vs tors. theta energy: -72.350 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: 2 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -776.537106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.537106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.537106 (E_RNA) where: Base-Base interactions energy: -530.271 where: short stacking energy: -231.760 Base-Backbone interact. energy: -1.012 local terms energy: -245.254106 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -46.801 flat angles C4'-P-C4' energy: -49.808 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -66.984 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: 3, replica: 10 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -725.254323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.254323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.254323 (E_RNA) where: Base-Base interactions energy: -486.966 where: short stacking energy: -222.742 Base-Backbone interact. energy: -0.386 local terms energy: -237.903078 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -50.922 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -71.325 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: 4, replica: 3 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -725.379631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.379631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.379631 (E_RNA) where: Base-Base interactions energy: -486.477 where: short stacking energy: -199.895 Base-Backbone interact. energy: -0.395 local terms energy: -238.507522 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -42.005 flat angles P-C4'-P energy: -37.257 tors. eta vs tors. theta energy: -72.252 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: 5, replica: 4 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -626.436460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.436460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.436460 (E_RNA) where: Base-Base interactions energy: -423.274 where: short stacking energy: -186.734 Base-Backbone interact. energy: -1.431 local terms energy: -201.731789 where: bonds (distance) C4'-P energy: -36.945 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -49.449 flat angles P-C4'-P energy: -22.969 tors. eta vs tors. theta energy: -52.598 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: 6, replica: 8 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -601.539271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.539271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.539271 (E_RNA) where: Base-Base interactions energy: -389.558 where: short stacking energy: -170.077 Base-Backbone interact. energy: -0.481 local terms energy: -211.501203 where: bonds (distance) C4'-P energy: -41.805 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -42.418 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -56.105 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: 7, replica: 9 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -570.403037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.403037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.403037 (E_RNA) where: Base-Base interactions energy: -390.733 where: short stacking energy: -165.862 Base-Backbone interact. energy: -1.077 local terms energy: -178.592943 where: bonds (distance) C4'-P energy: -32.401 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -34.562 flat angles P-C4'-P energy: -28.742 tors. eta vs tors. theta energy: -41.336 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: 8, replica: 7 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -427.712372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.712372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.712372 (E_RNA) where: Base-Base interactions energy: -290.613 where: short stacking energy: -134.955 Base-Backbone interact. energy: -0.195 local terms energy: -136.904727 where: bonds (distance) C4'-P energy: -30.771 bonds (distance) P-C4' energy: -25.900 flat angles C4'-P-C4' energy: -33.419 flat angles P-C4'-P energy: -21.679 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: 9, replica: 5 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -367.743619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.743619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.743619 (E_RNA) where: Base-Base interactions energy: -228.518 where: short stacking energy: -112.906 Base-Backbone interact. energy: -2.342 local terms energy: -136.883688 where: bonds (distance) C4'-P energy: -30.403 bonds (distance) P-C4' energy: -34.844 flat angles C4'-P-C4' energy: -28.496 flat angles P-C4'-P energy: -21.303 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: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -189.153424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.153424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.153424 (E_RNA) where: Base-Base interactions energy: -63.797 where: short stacking energy: -63.535 Base-Backbone interact. energy: -0.922 local terms energy: -124.434385 where: bonds (distance) C4'-P energy: -33.364 bonds (distance) P-C4' energy: -40.581 flat angles C4'-P-C4' energy: -33.031 flat angles P-C4'-P energy: -16.132 tors. eta vs tors. theta energy: -1.326 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: 198 Temperature: 0.900000 Total energy: -813.093104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.093104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.093104 (E_RNA) where: Base-Base interactions energy: -563.535 where: short stacking energy: -241.586 Base-Backbone interact. energy: -0.396 local terms energy: -249.162348 where: bonds (distance) C4'-P energy: -51.576 bonds (distance) P-C4' energy: -45.828 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -74.941 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: 2, replica: 2 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -769.559157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.559157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.559157 (E_RNA) where: Base-Base interactions energy: -528.270 where: short stacking energy: -227.953 Base-Backbone interact. energy: -1.670 local terms energy: -239.619697 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -50.815 flat angles C4'-P-C4' energy: -51.935 flat angles P-C4'-P energy: -28.819 tors. eta vs tors. theta energy: -69.850 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: 3, replica: 3 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -732.210446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.210446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.210446 (E_RNA) where: Base-Base interactions energy: -505.684 where: short stacking energy: -216.640 Base-Backbone interact. energy: -1.025 local terms energy: -225.501925 where: bonds (distance) C4'-P energy: -45.215 bonds (distance) P-C4' energy: -43.444 flat angles C4'-P-C4' energy: -48.494 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -58.804 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: 10 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -724.426001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.426001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.426001 (E_RNA) where: Base-Base interactions energy: -508.619 where: short stacking energy: -231.503 Base-Backbone interact. energy: -0.084 local terms energy: -215.722413 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -31.671 flat angles C4'-P-C4' energy: -47.772 flat angles P-C4'-P energy: -22.330 tors. eta vs tors. theta energy: -68.541 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: 5, replica: 8 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -590.969013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.969013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.969013 (E_RNA) where: Base-Base interactions energy: -370.080 where: short stacking energy: -172.349 Base-Backbone interact. energy: -2.521 local terms energy: -218.368674 where: bonds (distance) C4'-P energy: -47.415 bonds (distance) P-C4' energy: -37.711 flat angles C4'-P-C4' energy: -49.551 flat angles P-C4'-P energy: -35.855 tors. eta vs tors. theta energy: -47.836 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: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -592.945931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.945931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.945931 (E_RNA) where: Base-Base interactions energy: -391.073 where: short stacking energy: -160.315 Base-Backbone interact. energy: -0.121 local terms energy: -201.752225 where: bonds (distance) C4'-P energy: -45.746 bonds (distance) P-C4' energy: -41.461 flat angles C4'-P-C4' energy: -41.171 flat angles P-C4'-P energy: -25.031 tors. eta vs tors. theta energy: -48.344 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: 7, replica: 9 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -550.305873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.305873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.305873 (E_RNA) where: Base-Base interactions energy: -360.534 where: short stacking energy: -158.131 Base-Backbone interact. energy: -0.633 local terms energy: -189.138705 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -27.470 tors. eta vs tors. theta energy: -38.255 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: 7 ===================================== Write number: 198 Temperature: 1.250000 Total energy: -437.640713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.640713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.640713 (E_RNA) where: Base-Base interactions energy: -279.745 where: short stacking energy: -129.068 Base-Backbone interact. energy: -0.574 local terms energy: -157.321591 where: bonds (distance) C4'-P energy: -36.458 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -32.163 flat angles P-C4'-P energy: -19.025 tors. eta vs tors. theta energy: -30.512 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: 9, replica: 5 ===================================== Write number: 198 Temperature: 1.300000 Total energy: -376.954712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.954712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.954712 (E_RNA) where: Base-Base interactions energy: -223.329 where: short stacking energy: -111.933 Base-Backbone interact. energy: -1.089 local terms energy: -152.535928 where: bonds (distance) C4'-P energy: -41.124 bonds (distance) P-C4' energy: -37.984 flat angles C4'-P-C4' energy: -34.109 flat angles P-C4'-P energy: -24.251 tors. eta vs tors. theta energy: -15.067 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: 1 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -191.643006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.643006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.643006 (E_RNA) where: Base-Base interactions energy: -74.084 where: short stacking energy: -61.536 Base-Backbone interact. energy: -0.931 local terms energy: -116.628821 where: bonds (distance) C4'-P energy: -35.446 bonds (distance) P-C4' energy: -37.039 flat angles C4'-P-C4' energy: -28.395 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: 4.104 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: 1, replica: 6 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -816.311286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.311286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.311286 (E_RNA) where: Base-Base interactions energy: -569.157 where: short stacking energy: -243.121 Base-Backbone interact. energy: -0.878 local terms energy: -246.276594 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -51.105 flat angles C4'-P-C4' energy: -43.978 flat angles P-C4'-P energy: -36.902 tors. eta vs tors. theta energy: -73.702 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: 2, replica: 2 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -762.524279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.524279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.524279 (E_RNA) where: Base-Base interactions energy: -531.943 where: short stacking energy: -237.881 Base-Backbone interact. energy: -0.263 local terms energy: -230.317958 where: bonds (distance) C4'-P energy: -38.826 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -31.413 tors. eta vs tors. theta energy: -66.403 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -753.187830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.187830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.187830 (E_RNA) where: Base-Base interactions energy: -519.000 where: short stacking energy: -217.040 Base-Backbone interact. energy: -1.173 local terms energy: -233.014152 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -48.500 flat angles P-C4'-P energy: -30.466 tors. eta vs tors. theta energy: -65.973 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: 4, replica: 10 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -708.881266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.881266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.881266 (E_RNA) where: Base-Base interactions energy: -491.963 where: short stacking energy: -217.299 Base-Backbone interact. energy: -1.596 local terms energy: -215.322222 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -32.392 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -65.074 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: 5, replica: 8 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -618.483198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.483198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.483198 (E_RNA) where: Base-Base interactions energy: -397.334 where: short stacking energy: -182.117 Base-Backbone interact. energy: -0.285 local terms energy: -220.864626 where: bonds (distance) C4'-P energy: -36.853 bonds (distance) P-C4' energy: -49.724 flat angles C4'-P-C4' energy: -44.096 flat angles P-C4'-P energy: -32.188 tors. eta vs tors. theta energy: -58.003 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: 199 Temperature: 1.150000 Total energy: -588.574706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.574706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.574706 (E_RNA) where: Base-Base interactions energy: -393.237 where: short stacking energy: -165.286 Base-Backbone interact. energy: -1.323 local terms energy: -194.015306 where: bonds (distance) C4'-P energy: -38.082 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -37.279 flat angles P-C4'-P energy: -31.414 tors. eta vs tors. theta energy: -40.654 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: 7, replica: 4 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -564.322598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.322598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.322598 (E_RNA) where: Base-Base interactions energy: -359.829 where: short stacking energy: -185.444 Base-Backbone interact. energy: -0.609 local terms energy: -203.884376 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -46.258 flat angles P-C4'-P energy: -30.345 tors. eta vs tors. theta energy: -49.381 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: 8, replica: 7 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -418.802431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.802431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.802431 (E_RNA) where: Base-Base interactions energy: -253.479 where: short stacking energy: -111.966 Base-Backbone interact. energy: 0.704 local terms energy: -166.027439 where: bonds (distance) C4'-P energy: -41.353 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -34.900 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -20.388 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: 9, replica: 5 ===================================== Write number: 199 Temperature: 1.300000 Total energy: -349.781969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.781969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.781969 (E_RNA) where: Base-Base interactions energy: -214.179 where: short stacking energy: -104.051 Base-Backbone interact. energy: 0.228 local terms energy: -135.831264 where: bonds (distance) C4'-P energy: -30.655 bonds (distance) P-C4' energy: -39.089 flat angles C4'-P-C4' energy: -28.334 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -11.934 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: 10, replica: 1 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -242.957164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.957164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.957164 (E_RNA) where: Base-Base interactions energy: -112.539 where: short stacking energy: -70.926 Base-Backbone interact. energy: -1.615 local terms energy: -128.803443 where: bonds (distance) C4'-P energy: -36.298 bonds (distance) P-C4' energy: -42.156 flat angles C4'-P-C4' energy: -31.863 flat angles P-C4'-P energy: -24.943 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: 1, replica: 6 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -818.589654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.589654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.589654 (E_RNA) where: Base-Base interactions energy: -558.435 where: short stacking energy: -236.175 Base-Backbone interact. energy: -0.291 local terms energy: -259.863802 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -49.340 flat angles C4'-P-C4' energy: -51.131 flat angles P-C4'-P energy: -37.304 tors. eta vs tors. theta energy: -75.078 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: 2 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -776.471400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.471400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.471400 (E_RNA) where: Base-Base interactions energy: -540.266 where: short stacking energy: -230.737 Base-Backbone interact. energy: -2.051 local terms energy: -234.153675 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -43.285 flat angles C4'-P-C4' energy: -51.072 flat angles P-C4'-P energy: -29.101 tors. eta vs tors. theta energy: -67.589 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: 10 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -727.274613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.274613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.274613 (E_RNA) where: Base-Base interactions energy: -489.064 where: short stacking energy: -231.458 Base-Backbone interact. energy: -0.404 local terms energy: -237.806151 where: bonds (distance) C4'-P energy: -49.962 bonds (distance) P-C4' energy: -32.818 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -73.305 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: 3 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -697.083122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.083122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.083122 (E_RNA) where: Base-Base interactions energy: -466.005 where: short stacking energy: -215.333 Base-Backbone interact. energy: -1.079 local terms energy: -229.999157 where: bonds (distance) C4'-P energy: -41.600 bonds (distance) P-C4' energy: -42.330 flat angles C4'-P-C4' energy: -50.460 flat angles P-C4'-P energy: -27.854 tors. eta vs tors. theta energy: -67.756 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: 9 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -618.572610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.572610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.572610 (E_RNA) where: Base-Base interactions energy: -418.707 where: short stacking energy: -168.911 Base-Backbone interact. energy: -0.406 local terms energy: -199.460215 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -42.461 flat angles C4'-P-C4' energy: -44.825 flat angles P-C4'-P energy: -24.173 tors. eta vs tors. theta energy: -46.890 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: 8 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -578.012158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.012158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.012158 (E_RNA) where: Base-Base interactions energy: -369.837 where: short stacking energy: -182.566 Base-Backbone interact. energy: -0.095 local terms energy: -208.080480 where: bonds (distance) C4'-P energy: -39.625 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -49.974 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -43.124 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: 7, replica: 4 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -542.357198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.357198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.357198 (E_RNA) where: Base-Base interactions energy: -348.296 where: short stacking energy: -156.519 Base-Backbone interact. energy: -1.206 local terms energy: -192.855187 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -44.605 flat angles C4'-P-C4' energy: -36.643 flat angles P-C4'-P energy: -25.313 tors. eta vs tors. theta energy: -47.523 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: 8, replica: 7 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -393.483064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.483064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.483064 (E_RNA) where: Base-Base interactions energy: -238.384 where: short stacking energy: -119.582 Base-Backbone interact. energy: 1.777 local terms energy: -156.876690 where: bonds (distance) C4'-P energy: -35.875 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -17.325 tors. eta vs tors. theta energy: -22.493 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: 5 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -364.254769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.254769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.254769 (E_RNA) where: Base-Base interactions energy: -204.947 where: short stacking energy: -113.330 Base-Backbone interact. energy: -0.910 local terms energy: -158.397359 where: bonds (distance) C4'-P energy: -41.054 bonds (distance) P-C4' energy: -42.282 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -14.746 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -195.164519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.164519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.164519 (E_RNA) where: Base-Base interactions energy: -74.501 where: short stacking energy: -64.665 Base-Backbone interact. energy: 1.643 local terms energy: -122.306209 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -23.526 tors. eta vs tors. theta energy: 16.426 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: 6 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -825.455270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.455270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.455270 (E_RNA) where: Base-Base interactions energy: -565.251 where: short stacking energy: -241.253 Base-Backbone interact. energy: -0.578 local terms energy: -259.626215 where: bonds (distance) C4'-P energy: -44.538 bonds (distance) P-C4' energy: -48.711 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -37.790 tors. eta vs tors. theta energy: -77.657 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: 2, replica: 10 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -738.877206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.877206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.877206 (E_RNA) where: Base-Base interactions energy: -490.210 where: short stacking energy: -236.318 Base-Backbone interact. energy: -0.120 local terms energy: -248.547128 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -45.256 flat angles C4'-P-C4' energy: -51.817 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -76.458 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: 3, replica: 2 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -761.821756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.821756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.821756 (E_RNA) where: Base-Base interactions energy: -523.701 where: short stacking energy: -231.562 Base-Backbone interact. energy: -0.525 local terms energy: -237.595334 where: bonds (distance) C4'-P energy: -39.698 bonds (distance) P-C4' energy: -51.234 flat angles C4'-P-C4' energy: -51.606 flat angles P-C4'-P energy: -27.861 tors. eta vs tors. theta energy: -67.197 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: 4, replica: 3 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -744.677591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.677591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.677591 (E_RNA) where: Base-Base interactions energy: -518.705 where: short stacking energy: -220.433 Base-Backbone interact. energy: -1.166 local terms energy: -224.806976 where: bonds (distance) C4'-P energy: -44.104 bonds (distance) P-C4' energy: -34.850 flat angles C4'-P-C4' energy: -45.653 flat angles P-C4'-P energy: -34.807 tors. eta vs tors. theta energy: -65.392 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: 5, replica: 9 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -622.605111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.605111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.605111 (E_RNA) where: Base-Base interactions energy: -423.809 where: short stacking energy: -178.085 Base-Backbone interact. energy: -0.716 local terms energy: -198.080088 where: bonds (distance) C4'-P energy: -37.531 bonds (distance) P-C4' energy: -49.304 flat angles C4'-P-C4' energy: -39.468 flat angles P-C4'-P energy: -32.211 tors. eta vs tors. theta energy: -39.566 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: 6, replica: 4 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -617.424231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.424231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.424231 (E_RNA) where: Base-Base interactions energy: -406.268 where: short stacking energy: -175.912 Base-Backbone interact. energy: -0.608 local terms energy: -210.548365 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -42.018 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -51.080 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: 7, replica: 8 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -533.871952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.871952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.871952 (E_RNA) where: Base-Base interactions energy: -341.659 where: short stacking energy: -157.919 Base-Backbone interact. energy: 0.614 local terms energy: -192.827147 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -36.828 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -27.365 tors. eta vs tors. theta energy: -41.686 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: 7 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -369.713730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.713730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.713730 (E_RNA) where: Base-Base interactions energy: -214.579 where: short stacking energy: -106.704 Base-Backbone interact. energy: -1.183 local terms energy: -153.952164 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -45.165 flat angles C4'-P-C4' energy: -34.587 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -18.955 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: 5 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -349.019430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.019430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.019430 (E_RNA) where: Base-Base interactions energy: -189.607 where: short stacking energy: -100.650 Base-Backbone interact. energy: -0.454 local terms energy: -158.957664 where: bonds (distance) C4'-P energy: -32.484 bonds (distance) P-C4' energy: -45.809 flat angles C4'-P-C4' energy: -35.533 flat angles P-C4'-P energy: -30.501 tors. eta vs tors. theta energy: -14.630 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: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -199.340577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.340577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.340577 (E_RNA) where: Base-Base interactions energy: -82.233 where: short stacking energy: -58.278 Base-Backbone interact. energy: 1.936 local terms energy: -119.044330 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -35.569 flat angles C4'-P-C4' energy: -27.009 flat angles P-C4'-P energy: -25.458 tors. eta vs tors. theta energy: 3.118 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: 1, replica: 6 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -811.505140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.505140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.505140 (E_RNA) where: Base-Base interactions energy: -560.275 where: short stacking energy: -247.533 Base-Backbone interact. energy: -0.325 local terms energy: -250.904474 where: bonds (distance) C4'-P energy: -38.262 bonds (distance) P-C4' energy: -50.189 flat angles C4'-P-C4' energy: -55.301 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -76.281 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: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -736.706366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.706366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.706366 (E_RNA) where: Base-Base interactions energy: -502.704 where: short stacking energy: -234.952 Base-Backbone interact. energy: -0.536 local terms energy: -233.466454 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -27.000 tors. eta vs tors. theta energy: -71.093 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: 2 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -751.823518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.823518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.823518 (E_RNA) where: Base-Base interactions energy: -510.869 where: short stacking energy: -233.157 Base-Backbone interact. energy: -0.116 local terms energy: -240.837817 where: bonds (distance) C4'-P energy: -43.447 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -35.536 tors. eta vs tors. theta energy: -69.079 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: 4, replica: 3 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -738.562028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.562028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.562028 (E_RNA) where: Base-Base interactions energy: -518.554 where: short stacking energy: -211.984 Base-Backbone interact. energy: 1.599 local terms energy: -221.607213 where: bonds (distance) C4'-P energy: -36.909 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -49.429 flat angles P-C4'-P energy: -25.659 tors. eta vs tors. theta energy: -65.500 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: 5, replica: 4 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -610.500798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.500798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.500798 (E_RNA) where: Base-Base interactions energy: -405.979 where: short stacking energy: -172.641 Base-Backbone interact. energy: -0.299 local terms energy: -204.222688 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -21.133 tors. eta vs tors. theta energy: -45.163 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: 6, replica: 9 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -610.914940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.914940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.914940 (E_RNA) where: Base-Base interactions energy: -426.204 where: short stacking energy: -170.683 Base-Backbone interact. energy: -1.174 local terms energy: -183.537221 where: bonds (distance) C4'-P energy: -33.264 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -37.903 flat angles P-C4'-P energy: -33.980 tors. eta vs tors. theta energy: -40.742 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: 7, replica: 8 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -560.900125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.900125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.900125 (E_RNA) where: Base-Base interactions energy: -369.130 where: short stacking energy: -160.738 Base-Backbone interact. energy: -0.361 local terms energy: -191.409863 where: bonds (distance) C4'-P energy: -43.177 bonds (distance) P-C4' energy: -33.710 flat angles C4'-P-C4' energy: -36.113 flat angles P-C4'-P energy: -33.959 tors. eta vs tors. theta energy: -44.450 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: 8, replica: 7 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -385.104175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.104175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.104175 (E_RNA) where: Base-Base interactions energy: -225.373 where: short stacking energy: -110.536 Base-Backbone interact. energy: -0.330 local terms energy: -159.401095 where: bonds (distance) C4'-P energy: -40.672 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -36.810 flat angles P-C4'-P energy: -25.910 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: 5 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -327.767555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.767555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.767555 (E_RNA) where: Base-Base interactions energy: -190.257 where: short stacking energy: -99.176 Base-Backbone interact. energy: -0.387 local terms energy: -137.123774 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -31.167 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -11.206 tors. eta vs tors. theta energy: -13.087 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: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -193.612427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.612427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.612427 (E_RNA) where: Base-Base interactions energy: -58.971 where: short stacking energy: -51.629 Base-Backbone interact. energy: -0.954 local terms energy: -133.687317 where: bonds (distance) C4'-P energy: -33.889 bonds (distance) P-C4' energy: -52.416 flat angles C4'-P-C4' energy: -29.151 flat angles P-C4'-P energy: -14.851 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: 6 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -817.433361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.433361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.433361 (E_RNA) where: Base-Base interactions energy: -561.961 where: short stacking energy: -238.552 Base-Backbone interact. energy: -0.828 local terms energy: -254.643953 where: bonds (distance) C4'-P energy: -46.471 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -36.971 tors. eta vs tors. theta energy: -72.764 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: 2, replica: 2 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -766.635614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.635614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.635614 (E_RNA) where: Base-Base interactions energy: -532.166 where: short stacking energy: -231.940 Base-Backbone interact. energy: 2.234 local terms energy: -236.704175 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -47.751 flat angles C4'-P-C4' energy: -47.568 flat angles P-C4'-P energy: -35.054 tors. eta vs tors. theta energy: -70.547 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: 10 ===================================== Write number: 203 Temperature: 1.000000 Total energy: -732.216812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.216812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.216812 (E_RNA) where: Base-Base interactions energy: -492.410 where: short stacking energy: -224.787 Base-Backbone interact. energy: -0.872 local terms energy: -238.935052 where: bonds (distance) C4'-P energy: -44.562 bonds (distance) P-C4' energy: -43.000 flat angles C4'-P-C4' energy: -49.324 flat angles P-C4'-P energy: -35.457 tors. eta vs tors. theta energy: -66.592 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: 4, replica: 3 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -724.104552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.104552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.104552 (E_RNA) where: Base-Base interactions energy: -487.654 where: short stacking energy: -216.820 Base-Backbone interact. energy: -1.271 local terms energy: -235.180156 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -31.973 tors. eta vs tors. theta energy: -65.480 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: 4 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -630.991726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.991726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.991726 (E_RNA) where: Base-Base interactions energy: -432.361 where: short stacking energy: -189.209 Base-Backbone interact. energy: -0.463 local terms energy: -198.168076 where: bonds (distance) C4'-P energy: -27.775 bonds (distance) P-C4' energy: -45.916 flat angles C4'-P-C4' energy: -48.482 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.303 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: 6, replica: 9 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -598.941995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.941995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.941995 (E_RNA) where: Base-Base interactions energy: -412.184 where: short stacking energy: -167.878 Base-Backbone interact. energy: -1.207 local terms energy: -185.550654 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -49.923 flat angles C4'-P-C4' energy: -37.255 flat angles P-C4'-P energy: -23.234 tors. eta vs tors. theta energy: -38.505 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: 7, replica: 8 ===================================== Write number: 203 Temperature: 1.200000 Total energy: -552.261588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.261588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.261588 (E_RNA) where: Base-Base interactions energy: -354.551 where: short stacking energy: -166.692 Base-Backbone interact. energy: 3.762 local terms energy: -201.472983 where: bonds (distance) C4'-P energy: -40.119 bonds (distance) P-C4' energy: -44.112 flat angles C4'-P-C4' energy: -43.528 flat angles P-C4'-P energy: -24.579 tors. eta vs tors. theta energy: -49.135 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: 7 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -394.250823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.250823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.250823 (E_RNA) where: Base-Base interactions energy: -243.708 where: short stacking energy: -120.945 Base-Backbone interact. energy: -0.948 local terms energy: -149.594858 where: bonds (distance) C4'-P energy: -32.934 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -38.386 flat angles P-C4'-P energy: -19.251 tors. eta vs tors. theta energy: -18.913 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -334.271386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.271386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.271386 (E_RNA) where: Base-Base interactions energy: -176.017 where: short stacking energy: -100.625 Base-Backbone interact. energy: -1.096 local terms energy: -157.158660 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -34.392 flat angles P-C4'-P energy: -17.661 tors. eta vs tors. theta energy: -24.835 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -226.323609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.323609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.323609 (E_RNA) where: Base-Base interactions energy: -122.051 where: short stacking energy: -60.339 Base-Backbone interact. energy: 0.776 local terms energy: -105.048776 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -31.082 flat angles C4'-P-C4' energy: -29.415 flat angles P-C4'-P energy: -13.530 tors. eta vs tors. theta energy: 7.431 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: 1, replica: 6 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -810.501540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.501540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.501540 (E_RNA) where: Base-Base interactions energy: -562.383 where: short stacking energy: -237.856 Base-Backbone interact. energy: -0.304 local terms energy: -247.813880 where: bonds (distance) C4'-P energy: -45.971 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -52.930 flat angles P-C4'-P energy: -33.489 tors. eta vs tors. theta energy: -68.055 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: 204 Temperature: 0.950000 Total energy: -776.176535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.176535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.176535 (E_RNA) where: Base-Base interactions energy: -524.795 where: short stacking energy: -235.009 Base-Backbone interact. energy: 0.037 local terms energy: -251.417834 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -53.011 flat angles C4'-P-C4' energy: -51.937 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -66.275 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: 204 Temperature: 1.000000 Total energy: -737.096786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.096786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.096786 (E_RNA) where: Base-Base interactions energy: -497.740 where: short stacking energy: -232.589 Base-Backbone interact. energy: -0.132 local terms energy: -239.224608 where: bonds (distance) C4'-P energy: -38.472 bonds (distance) P-C4' energy: -46.803 flat angles C4'-P-C4' energy: -46.699 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -76.144 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: 4, replica: 3 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -686.582867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.582867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.582867 (E_RNA) where: Base-Base interactions energy: -461.643 where: short stacking energy: -199.565 Base-Backbone interact. energy: -0.417 local terms energy: -224.522850 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -38.726 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -32.101 tors. eta vs tors. theta energy: -63.818 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: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -626.205409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.205409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.205409 (E_RNA) where: Base-Base interactions energy: -451.531 where: short stacking energy: -182.841 Base-Backbone interact. energy: 0.462 local terms energy: -175.136722 where: bonds (distance) C4'-P energy: -33.578 bonds (distance) P-C4' energy: -34.545 flat angles C4'-P-C4' energy: -36.680 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -38.250 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: 4 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -662.234280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.234280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.234280 (E_RNA) where: Base-Base interactions energy: -440.392 where: short stacking energy: -194.971 Base-Backbone interact. energy: -0.647 local terms energy: -221.195445 where: bonds (distance) C4'-P energy: -43.336 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -50.874 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -54.871 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: 8 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -562.162092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.162092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.162092 (E_RNA) where: Base-Base interactions energy: -362.424 where: short stacking energy: -165.823 Base-Backbone interact. energy: -0.459 local terms energy: -199.279499 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -38.749 flat angles C4'-P-C4' energy: -46.260 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: -48.483 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: 8, replica: 7 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -411.741499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.741499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.741499 (E_RNA) where: Base-Base interactions energy: -243.372 where: short stacking energy: -126.148 Base-Backbone interact. energy: -1.764 local terms energy: -166.605841 where: bonds (distance) C4'-P energy: -40.381 bonds (distance) P-C4' energy: -41.098 flat angles C4'-P-C4' energy: -38.969 flat angles P-C4'-P energy: -18.711 tors. eta vs tors. theta energy: -27.446 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: 5 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -368.314488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.314488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.314488 (E_RNA) where: Base-Base interactions energy: -204.366 where: short stacking energy: -107.299 Base-Backbone interact. energy: -0.237 local terms energy: -163.711349 where: bonds (distance) C4'-P energy: -37.813 bonds (distance) P-C4' energy: -38.576 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -23.147 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: 1 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -192.528339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.528339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.528339 (E_RNA) where: Base-Base interactions energy: -64.824 where: short stacking energy: -63.128 Base-Backbone interact. energy: 1.113 local terms energy: -128.817127 where: bonds (distance) C4'-P energy: -45.997 bonds (distance) P-C4' energy: -24.948 flat angles C4'-P-C4' energy: -42.402 flat angles P-C4'-P energy: -18.073 tors. eta vs tors. theta energy: 2.603 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: 6 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -829.933086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.933086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.933086 (E_RNA) where: Base-Base interactions energy: -570.485 where: short stacking energy: -251.696 Base-Backbone interact. energy: 0.452 local terms energy: -259.900255 where: bonds (distance) C4'-P energy: -50.964 bonds (distance) P-C4' energy: -44.223 flat angles C4'-P-C4' energy: -56.831 flat angles P-C4'-P energy: -32.722 tors. eta vs tors. theta energy: -75.160 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: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -740.903178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.903178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.903178 (E_RNA) where: Base-Base interactions energy: -505.520 where: short stacking energy: -227.122 Base-Backbone interact. energy: -1.290 local terms energy: -234.093248 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -47.301 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -69.218 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: 3, replica: 2 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -755.769840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.769840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.769840 (E_RNA) where: Base-Base interactions energy: -520.912 where: short stacking energy: -234.516 Base-Backbone interact. energy: 0.412 local terms energy: -235.270602 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -38.342 tors. eta vs tors. theta energy: -66.380 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: 3 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -719.540404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.540404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.540404 (E_RNA) where: Base-Base interactions energy: -490.921 where: short stacking energy: -196.528 Base-Backbone interact. energy: -2.289 local terms energy: -226.331216 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -36.367 flat angles C4'-P-C4' energy: -50.595 flat angles P-C4'-P energy: -33.262 tors. eta vs tors. theta energy: -62.738 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: 5, replica: 9 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -643.902171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.902171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.902171 (E_RNA) where: Base-Base interactions energy: -449.923 where: short stacking energy: -184.286 Base-Backbone interact. energy: 1.496 local terms energy: -195.475029 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -46.295 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: 6, replica: 4 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -645.849529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.849529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.849529 (E_RNA) where: Base-Base interactions energy: -437.175 where: short stacking energy: -184.535 Base-Backbone interact. energy: -1.786 local terms energy: -206.888603 where: bonds (distance) C4'-P energy: -44.411 bonds (distance) P-C4' energy: -41.241 flat angles C4'-P-C4' energy: -41.288 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -56.869 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: 8 ===================================== Write number: 205 Temperature: 1.200000 Total energy: -573.270588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.270588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.270588 (E_RNA) where: Base-Base interactions energy: -384.931 where: short stacking energy: -166.883 Base-Backbone interact. energy: 0.144 local terms energy: -188.483679 where: bonds (distance) C4'-P energy: -24.231 bonds (distance) P-C4' energy: -35.255 flat angles C4'-P-C4' energy: -41.411 flat angles P-C4'-P energy: -31.296 tors. eta vs tors. theta energy: -56.291 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: 8, replica: 7 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -387.131135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.131135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.131135 (E_RNA) where: Base-Base interactions energy: -228.979 where: short stacking energy: -117.175 Base-Backbone interact. energy: -0.360 local terms energy: -157.792235 where: bonds (distance) C4'-P energy: -25.225 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -43.393 flat angles P-C4'-P energy: -17.142 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: 9, replica: 5 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -352.035934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.035934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.035934 (E_RNA) where: Base-Base interactions energy: -182.510 where: short stacking energy: -88.774 Base-Backbone interact. energy: -0.414 local terms energy: -169.112292 where: bonds (distance) C4'-P energy: -29.498 bonds (distance) P-C4' energy: -45.387 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -21.382 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: 205 Temperature: 1.350000 Total energy: -237.392683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.392683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.392683 (E_RNA) where: Base-Base interactions energy: -105.884 where: short stacking energy: -70.425 Base-Backbone interact. energy: 2.492 local terms energy: -134.000667 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -26.986 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -22.858 tors. eta vs tors. theta energy: -6.973 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: 1, replica: 6 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -818.018118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.018118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.018118 (E_RNA) where: Base-Base interactions energy: -558.239 where: short stacking energy: -249.085 Base-Backbone interact. energy: -0.361 local terms energy: -259.418281 where: bonds (distance) C4'-P energy: -48.869 bonds (distance) P-C4' energy: -48.162 flat angles C4'-P-C4' energy: -56.523 flat angles P-C4'-P energy: -31.714 tors. eta vs tors. theta energy: -74.150 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: 2, replica: 10 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -741.206979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.206979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.206979 (E_RNA) where: Base-Base interactions energy: -493.328 where: short stacking energy: -225.902 Base-Backbone interact. energy: -0.028 local terms energy: -247.851335 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -50.732 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -71.369 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: 3, replica: 2 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -771.656209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.656209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.656209 (E_RNA) where: Base-Base interactions energy: -530.017 where: short stacking energy: -227.297 Base-Backbone interact. energy: -0.310 local terms energy: -241.329062 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -44.200 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -72.179 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: 4, replica: 3 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -721.707808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.707808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.707808 (E_RNA) where: Base-Base interactions energy: -496.300 where: short stacking energy: -217.286 Base-Backbone interact. energy: -1.531 local terms energy: -223.876746 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -44.041 flat angles C4'-P-C4' energy: -40.551 flat angles P-C4'-P energy: -32.625 tors. eta vs tors. theta energy: -64.017 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: 9 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -645.332899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.332899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.332899 (E_RNA) where: Base-Base interactions energy: -438.817 where: short stacking energy: -179.355 Base-Backbone interact. energy: 1.578 local terms energy: -208.093619 where: bonds (distance) C4'-P energy: -37.216 bonds (distance) P-C4' energy: -39.921 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -51.067 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: 6, replica: 4 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -630.130343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.130343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.130343 (E_RNA) where: Base-Base interactions energy: -431.563 where: short stacking energy: -204.773 Base-Backbone interact. energy: -0.202 local terms energy: -198.364747 where: bonds (distance) C4'-P energy: -30.523 bonds (distance) P-C4' energy: -36.363 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -29.485 tors. eta vs tors. theta energy: -59.039 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: 7, replica: 8 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -574.947401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.947401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.947401 (E_RNA) where: Base-Base interactions energy: -382.599 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.265 local terms energy: -192.084001 where: bonds (distance) C4'-P energy: -43.658 bonds (distance) P-C4' energy: -48.217 flat angles C4'-P-C4' energy: -38.459 flat angles P-C4'-P energy: -24.764 tors. eta vs tors. theta energy: -36.987 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: 8, replica: 7 ===================================== Write number: 206 Temperature: 1.250000 Total energy: -402.112016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.112016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.112016 (E_RNA) where: Base-Base interactions energy: -257.770 where: short stacking energy: -119.111 Base-Backbone interact. energy: 1.175 local terms energy: -145.516943 where: bonds (distance) C4'-P energy: -35.146 bonds (distance) P-C4' energy: -27.257 flat angles C4'-P-C4' energy: -33.708 flat angles P-C4'-P energy: -21.738 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: 9, replica: 5 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -358.048210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.048210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.048210 (E_RNA) where: Base-Base interactions energy: -197.113 where: short stacking energy: -105.160 Base-Backbone interact. energy: 0.389 local terms energy: -161.324637 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -34.608 flat angles C4'-P-C4' energy: -30.824 flat angles P-C4'-P energy: -29.582 tors. eta vs tors. theta energy: -25.555 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -214.881108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.881108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.881108 (E_RNA) where: Base-Base interactions energy: -100.514 where: short stacking energy: -60.618 Base-Backbone interact. energy: 0.310 local terms energy: -114.677867 where: bonds (distance) C4'-P energy: -34.596 bonds (distance) P-C4' energy: -44.705 flat angles C4'-P-C4' energy: -29.585 flat angles P-C4'-P energy: -17.087 tors. eta vs tors. theta energy: 11.295 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: 6 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -821.259062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.259062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.259062 (E_RNA) where: Base-Base interactions energy: -556.638 where: short stacking energy: -242.922 Base-Backbone interact. energy: -0.574 local terms energy: -264.047046 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -49.719 flat angles C4'-P-C4' energy: -58.282 flat angles P-C4'-P energy: -33.950 tors. eta vs tors. theta energy: -78.619 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: 2 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -760.984655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.984655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.984655 (E_RNA) where: Base-Base interactions energy: -538.510 where: short stacking energy: -236.696 Base-Backbone interact. energy: 0.115 local terms energy: -222.589949 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -42.316 flat angles P-C4'-P energy: -29.232 tors. eta vs tors. theta energy: -64.772 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: 3, replica: 10 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -743.885436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.885436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.885436 (E_RNA) where: Base-Base interactions energy: -492.027 where: short stacking energy: -231.004 Base-Backbone interact. energy: -0.389 local terms energy: -251.468903 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -49.852 flat angles C4'-P-C4' energy: -50.724 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -72.333 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: 4, replica: 3 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -709.987886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.987886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.987886 (E_RNA) where: Base-Base interactions energy: -481.749 where: short stacking energy: -215.478 Base-Backbone interact. energy: 0.530 local terms energy: -228.768357 where: bonds (distance) C4'-P energy: -40.271 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -52.060 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -60.255 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: 5, replica: 9 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -627.796242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.796242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.796242 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -174.280 Base-Backbone interact. energy: 0.185 local terms energy: -192.883185 where: bonds (distance) C4'-P energy: -35.944 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -49.494 flat angles P-C4'-P energy: -29.299 tors. eta vs tors. theta energy: -37.897 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -614.022495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.022495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.022495 (E_RNA) where: Base-Base interactions energy: -408.447 where: short stacking energy: -177.302 Base-Backbone interact. energy: -0.414 local terms energy: -205.160694 where: bonds (distance) C4'-P energy: -36.110 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -41.000 flat angles P-C4'-P energy: -28.935 tors. eta vs tors. theta energy: -53.788 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: 8 ===================================== Write number: 207 Temperature: 1.200000 Total energy: -556.765473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.765473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.765473 (E_RNA) where: Base-Base interactions energy: -375.794 where: short stacking energy: -171.075 Base-Backbone interact. energy: 1.362 local terms energy: -182.332777 where: bonds (distance) C4'-P energy: -29.488 bonds (distance) P-C4' energy: -41.990 flat angles C4'-P-C4' energy: -45.832 flat angles P-C4'-P energy: -21.071 tors. eta vs tors. theta energy: -43.953 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: 7 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -432.980054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.980054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.980054 (E_RNA) where: Base-Base interactions energy: -252.039 where: short stacking energy: -122.557 Base-Backbone interact. energy: -1.304 local terms energy: -179.637438 where: bonds (distance) C4'-P energy: -40.792 bonds (distance) P-C4' energy: -43.748 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -29.232 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: 9, replica: 5 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -367.462066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.462066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.462066 (E_RNA) where: Base-Base interactions energy: -215.897 where: short stacking energy: -102.429 Base-Backbone interact. energy: 0.147 local terms energy: -151.711952 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -42.688 flat angles C4'-P-C4' energy: -35.033 flat angles P-C4'-P energy: -26.048 tors. eta vs tors. theta energy: -10.193 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: 10, replica: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -201.373137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.373137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.373137 (E_RNA) where: Base-Base interactions energy: -83.954 where: short stacking energy: -58.338 Base-Backbone interact. energy: -0.755 local terms energy: -116.664496 where: bonds (distance) C4'-P energy: -31.181 bonds (distance) P-C4' energy: -34.747 flat angles C4'-P-C4' energy: -25.757 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: 6.949 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: 6 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -817.541474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.541474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.541474 (E_RNA) where: Base-Base interactions energy: -559.981 where: short stacking energy: -240.506 Base-Backbone interact. energy: -0.287 local terms energy: -257.273218 where: bonds (distance) C4'-P energy: -47.763 bonds (distance) P-C4' energy: -50.243 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -74.434 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: 2, replica: 2 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -764.645290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.645290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.645290 (E_RNA) where: Base-Base interactions energy: -525.074 where: short stacking energy: -235.046 Base-Backbone interact. energy: -0.605 local terms energy: -238.966146 where: bonds (distance) C4'-P energy: -41.127 bonds (distance) P-C4' energy: -46.207 flat angles C4'-P-C4' energy: -49.748 flat angles P-C4'-P energy: -30.481 tors. eta vs tors. theta energy: -71.403 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: 10 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -728.358182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.358182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.358182 (E_RNA) where: Base-Base interactions energy: -483.939 where: short stacking energy: -220.943 Base-Backbone interact. energy: 1.887 local terms energy: -246.305460 where: bonds (distance) C4'-P energy: -47.615 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -45.486 flat angles P-C4'-P energy: -29.725 tors. eta vs tors. theta energy: -73.904 Dist. restrs. and SS energy: 0.000 (S_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: 208 Temperature: 1.050000 Total energy: -684.026440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.026440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.026440 (E_RNA) where: Base-Base interactions energy: -476.736 where: short stacking energy: -207.266 Base-Backbone interact. energy: 0.288 local terms energy: -207.578572 where: bonds (distance) C4'-P energy: -44.866 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -44.542 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -55.537 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: 9 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -604.965394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.965394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.965394 (E_RNA) where: Base-Base interactions energy: -410.093 where: short stacking energy: -157.012 Base-Backbone interact. energy: -0.945 local terms energy: -193.927284 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -42.377 flat angles C4'-P-C4' energy: -41.101 flat angles P-C4'-P energy: -22.988 tors. eta vs tors. theta energy: -44.632 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: 208 Temperature: 1.150000 Total energy: -575.600757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.600757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.600757 (E_RNA) where: Base-Base interactions energy: -392.113 where: short stacking energy: -165.458 Base-Backbone interact. energy: 1.077 local terms energy: -184.564226 where: bonds (distance) C4'-P energy: -42.642 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -42.326 flat angles P-C4'-P energy: -21.126 tors. eta vs tors. theta energy: -40.959 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: 7, replica: 8 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -568.990673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.990673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.990673 (E_RNA) where: Base-Base interactions energy: -383.620 where: short stacking energy: -182.030 Base-Backbone interact. energy: -0.248 local terms energy: -185.122683 where: bonds (distance) C4'-P energy: -37.556 bonds (distance) P-C4' energy: -40.993 flat angles C4'-P-C4' energy: -40.468 flat angles P-C4'-P energy: -16.875 tors. eta vs tors. theta energy: -49.232 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: 8, replica: 7 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -436.953357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.953357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.953357 (E_RNA) where: Base-Base interactions energy: -268.032 where: short stacking energy: -131.880 Base-Backbone interact. energy: -0.112 local terms energy: -168.809557 where: bonds (distance) C4'-P energy: -34.179 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -39.450 flat angles P-C4'-P energy: -21.374 tors. eta vs tors. theta energy: -35.273 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: 9, replica: 5 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -372.044440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.044440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.044440 (E_RNA) where: Base-Base interactions energy: -220.210 where: short stacking energy: -110.596 Base-Backbone interact. energy: 2.632 local terms energy: -154.466447 where: bonds (distance) C4'-P energy: -37.154 bonds (distance) P-C4' energy: -35.747 flat angles C4'-P-C4' energy: -35.883 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -20.625 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: 10, replica: 1 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -216.731419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.731419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.731419 (E_RNA) where: Base-Base interactions energy: -72.292 where: short stacking energy: -52.482 Base-Backbone interact. energy: -1.221 local terms energy: -143.218206 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -35.803 flat angles P-C4'-P energy: -23.066 tors. eta vs tors. theta energy: -10.176 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: 1, replica: 6 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -812.611815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.611815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.611815 (E_RNA) where: Base-Base interactions energy: -557.928 where: short stacking energy: -241.648 Base-Backbone interact. energy: -0.438 local terms energy: -254.245419 where: bonds (distance) C4'-P energy: -49.847 bonds (distance) P-C4' energy: -46.963 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -31.314 tors. eta vs tors. theta energy: -73.282 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: 2, replica: 2 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -748.353896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.353896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.353896 (E_RNA) where: Base-Base interactions energy: -500.590 where: short stacking energy: -218.173 Base-Backbone interact. energy: -0.260 local terms energy: -247.503305 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -53.051 flat angles C4'-P-C4' energy: -49.094 flat angles P-C4'-P energy: -34.928 tors. eta vs tors. theta energy: -63.524 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: 3, replica: 10 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -730.579688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.579688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.579688 (E_RNA) where: Base-Base interactions energy: -489.503 where: short stacking energy: -233.168 Base-Backbone interact. energy: -0.051 local terms energy: -241.026456 where: bonds (distance) C4'-P energy: -50.416 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -51.595 flat angles P-C4'-P energy: -27.287 tors. eta vs tors. theta energy: -76.041 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: 3 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -690.090883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.090883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.090883 (E_RNA) where: Base-Base interactions energy: -477.675 where: short stacking energy: -204.997 Base-Backbone interact. energy: 1.391 local terms energy: -213.807437 where: bonds (distance) C4'-P energy: -35.791 bonds (distance) P-C4' energy: -40.453 flat angles C4'-P-C4' energy: -51.271 flat angles P-C4'-P energy: -28.498 tors. eta vs tors. theta energy: -57.795 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: 5, replica: 9 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -630.511113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.511113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.511113 (E_RNA) where: Base-Base interactions energy: -439.172 where: short stacking energy: -193.756 Base-Backbone interact. energy: -1.059 local terms energy: -190.279588 where: bonds (distance) C4'-P energy: -34.107 bonds (distance) P-C4' energy: -36.847 flat angles C4'-P-C4' energy: -43.440 flat angles P-C4'-P energy: -24.234 tors. eta vs tors. theta energy: -51.651 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: 8 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -582.261350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.261350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.261350 (E_RNA) where: Base-Base interactions energy: -377.409 where: short stacking energy: -177.638 Base-Backbone interact. energy: 0.935 local terms energy: -205.787871 where: bonds (distance) C4'-P energy: -36.111 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -31.831 tors. eta vs tors. theta energy: -57.930 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -566.586313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.586313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.586313 (E_RNA) where: Base-Base interactions energy: -378.539 where: short stacking energy: -180.556 Base-Backbone interact. energy: 2.896 local terms energy: -190.943334 where: bonds (distance) C4'-P energy: -44.890 bonds (distance) P-C4' energy: -27.606 flat angles C4'-P-C4' energy: -42.333 flat angles P-C4'-P energy: -29.187 tors. eta vs tors. theta energy: -46.928 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: 8, replica: 7 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -436.986343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.986343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.986343 (E_RNA) where: Base-Base interactions energy: -280.702 where: short stacking energy: -142.559 Base-Backbone interact. energy: -0.340 local terms energy: -155.944776 where: bonds (distance) C4'-P energy: -34.388 bonds (distance) P-C4' energy: -27.433 flat angles C4'-P-C4' energy: -42.537 flat angles P-C4'-P energy: -19.946 tors. eta vs tors. theta energy: -31.640 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: 5 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -380.264038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.264038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.264038 (E_RNA) where: Base-Base interactions energy: -227.764 where: short stacking energy: -112.007 Base-Backbone interact. energy: 0.013 local terms energy: -152.513045 where: bonds (distance) C4'-P energy: -39.193 bonds (distance) P-C4' energy: -36.593 flat angles C4'-P-C4' energy: -31.385 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -16.485 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: 10, replica: 1 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -180.571394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -180.571394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -180.571394 (E_RNA) where: Base-Base interactions energy: -56.346 where: short stacking energy: -52.942 Base-Backbone interact. energy: 1.333 local terms energy: -125.558484 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -42.239 flat angles C4'-P-C4' energy: -32.640 flat angles P-C4'-P energy: -14.070 tors. eta vs tors. theta energy: 4.330 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: 1, replica: 6 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -818.319831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.319831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.319831 (E_RNA) where: Base-Base interactions energy: -555.323 where: short stacking energy: -246.012 Base-Backbone interact. energy: -0.405 local terms energy: -262.591980 where: bonds (distance) C4'-P energy: -47.186 bonds (distance) P-C4' energy: -47.670 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -35.610 tors. eta vs tors. theta energy: -78.374 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: 2, replica: 2 ===================================== Write number: 210 Temperature: 0.950000 Total energy: -771.699688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.699688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.699688 (E_RNA) where: Base-Base interactions energy: -522.201 where: short stacking energy: -228.765 Base-Backbone interact. energy: -0.182 local terms energy: -249.317168 where: bonds (distance) C4'-P energy: -52.139 bonds (distance) P-C4' energy: -47.252 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -31.798 tors. eta vs tors. theta energy: -69.692 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: 3 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -746.940477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.940477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.940477 (E_RNA) where: Base-Base interactions energy: -523.324 where: short stacking energy: -238.239 Base-Backbone interact. energy: -0.071 local terms energy: -223.545826 where: bonds (distance) C4'-P energy: -36.005 bonds (distance) P-C4' energy: -38.434 flat angles C4'-P-C4' energy: -47.780 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -69.155 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: 4, replica: 10 ===================================== Write number: 210 Temperature: 1.050000 Total energy: -708.720211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.720211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.720211 (E_RNA) where: Base-Base interactions energy: -462.156 where: short stacking energy: -216.664 Base-Backbone interact. energy: -0.160 local terms energy: -246.403921 where: bonds (distance) C4'-P energy: -46.634 bonds (distance) P-C4' energy: -45.927 flat angles C4'-P-C4' energy: -54.601 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -66.982 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: 5, replica: 9 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -659.446174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.446174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.446174 (E_RNA) where: Base-Base interactions energy: -437.921 where: short stacking energy: -183.877 Base-Backbone interact. energy: -1.237 local terms energy: -220.288353 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -38.352 flat angles P-C4'-P energy: -34.744 tors. eta vs tors. theta energy: -54.218 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: 6, replica: 8 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -539.756409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.756409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.756409 (E_RNA) where: Base-Base interactions energy: -369.778 where: short stacking energy: -172.537 Base-Backbone interact. energy: -1.087 local terms energy: -168.891241 where: bonds (distance) C4'-P energy: -37.203 bonds (distance) P-C4' energy: -33.332 flat angles C4'-P-C4' energy: -35.953 flat angles P-C4'-P energy: -17.577 tors. eta vs tors. theta energy: -44.826 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: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -571.106037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106037 (E_RNA) where: Base-Base interactions energy: -368.033 where: short stacking energy: -153.307 Base-Backbone interact. energy: -0.522 local terms energy: -202.551864 where: bonds (distance) C4'-P energy: -47.377 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -25.418 tors. eta vs tors. theta energy: -38.083 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: 8, replica: 7 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -418.314775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.314775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.314775 (E_RNA) where: Base-Base interactions energy: -258.999 where: short stacking energy: -118.725 Base-Backbone interact. energy: 0.203 local terms energy: -159.518902 where: bonds (distance) C4'-P energy: -44.400 bonds (distance) P-C4' energy: -41.973 flat angles C4'-P-C4' energy: -22.783 flat angles P-C4'-P energy: -21.907 tors. eta vs tors. theta energy: -28.456 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: 5 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -350.696968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.696968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.696968 (E_RNA) where: Base-Base interactions energy: -201.379 where: short stacking energy: -104.432 Base-Backbone interact. energy: 1.262 local terms energy: -150.579597 where: bonds (distance) C4'-P energy: -42.810 bonds (distance) P-C4' energy: -42.845 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -16.274 tors. eta vs tors. theta energy: -9.161 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: 10, replica: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -211.616813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.616813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.616813 (E_RNA) where: Base-Base interactions energy: -60.843 where: short stacking energy: -51.472 Base-Backbone interact. energy: -1.136 local terms energy: -149.638476 where: bonds (distance) C4'-P energy: -33.062 bonds (distance) P-C4' energy: -44.418 flat angles C4'-P-C4' energy: -34.815 flat angles P-C4'-P energy: -27.997 tors. eta vs tors. theta energy: -9.346 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: 1, replica: 6 ===================================== Write number: 211 Temperature: 0.900000 Total energy: -827.030217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.030217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.030217 (E_RNA) where: Base-Base interactions energy: -577.117 where: short stacking energy: -243.434 Base-Backbone interact. energy: -0.256 local terms energy: -249.657142 where: bonds (distance) C4'-P energy: -47.717 bonds (distance) P-C4' energy: -48.497 flat angles C4'-P-C4' energy: -44.064 flat angles P-C4'-P energy: -37.902 tors. eta vs tors. theta energy: -71.476 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: 2, replica: 3 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -747.651998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.651998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.651998 (E_RNA) where: Base-Base interactions energy: -522.484 where: short stacking energy: -223.909 Base-Backbone interact. energy: -0.211 local terms energy: -224.956974 where: bonds (distance) C4'-P energy: -40.896 bonds (distance) P-C4' energy: -35.863 flat angles C4'-P-C4' energy: -49.488 flat angles P-C4'-P energy: -33.163 tors. eta vs tors. theta energy: -65.547 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: 2 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -762.900380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.900380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.900380 (E_RNA) where: Base-Base interactions energy: -527.704 where: short stacking energy: -224.161 Base-Backbone interact. energy: -1.619 local terms energy: -233.576980 where: bonds (distance) C4'-P energy: -36.955 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -51.336 flat angles P-C4'-P energy: -39.073 tors. eta vs tors. theta energy: -65.290 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: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -656.747202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.747202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.747202 (E_RNA) where: Base-Base interactions energy: -449.499 where: short stacking energy: -178.045 Base-Backbone interact. energy: -1.287 local terms energy: -205.961282 where: bonds (distance) C4'-P energy: -31.377 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -54.082 flat angles P-C4'-P energy: -29.090 tors. eta vs tors. theta energy: -50.487 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: 211 Temperature: 1.100000 Total energy: -692.451901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.451901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.451901 (E_RNA) where: Base-Base interactions energy: -460.460 where: short stacking energy: -215.298 Base-Backbone interact. energy: -0.014 local terms energy: -231.978180 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -39.602 flat angles P-C4'-P energy: -35.839 tors. eta vs tors. theta energy: -70.182 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: 8 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -548.451866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.451866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.451866 (E_RNA) where: Base-Base interactions energy: -367.039 where: short stacking energy: -164.831 Base-Backbone interact. energy: 0.296 local terms energy: -181.708153 where: bonds (distance) C4'-P energy: -33.613 bonds (distance) P-C4' energy: -38.883 flat angles C4'-P-C4' energy: -40.929 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -46.762 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -562.491070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.491070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.491070 (E_RNA) where: Base-Base interactions energy: -356.784 where: short stacking energy: -167.607 Base-Backbone interact. energy: -0.633 local terms energy: -205.074238 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -43.751 flat angles C4'-P-C4' energy: -46.262 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -46.341 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: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -375.168789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.168789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.168789 (E_RNA) where: Base-Base interactions energy: -219.308 where: short stacking energy: -111.458 Base-Backbone interact. energy: -1.014 local terms energy: -154.846438 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -35.825 flat angles C4'-P-C4' energy: -42.585 flat angles P-C4'-P energy: -25.755 tors. eta vs tors. theta energy: -15.494 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: 9, replica: 7 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -398.127470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.127470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.127470 (E_RNA) where: Base-Base interactions energy: -236.414 where: short stacking energy: -117.380 Base-Backbone interact. energy: 0.223 local terms energy: -161.935814 where: bonds (distance) C4'-P energy: -31.937 bonds (distance) P-C4' energy: -38.459 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -32.846 tors. eta vs tors. theta energy: -17.084 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -291.869688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.869688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.869688 (E_RNA) where: Base-Base interactions energy: -147.086 where: short stacking energy: -91.569 Base-Backbone interact. energy: -0.811 local terms energy: -143.972036 where: bonds (distance) C4'-P energy: -38.636 bonds (distance) P-C4' energy: -34.788 flat angles C4'-P-C4' energy: -38.522 flat angles P-C4'-P energy: -24.287 tors. eta vs tors. theta energy: -7.738 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: 6 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -815.889617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.889617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.889617 (E_RNA) where: Base-Base interactions energy: -557.889 where: short stacking energy: -244.975 Base-Backbone interact. energy: -0.051 local terms energy: -257.949424 where: bonds (distance) C4'-P energy: -45.097 bonds (distance) P-C4' energy: -41.120 flat angles C4'-P-C4' energy: -57.896 flat angles P-C4'-P energy: -36.898 tors. eta vs tors. theta energy: -76.938 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: 3 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -741.524872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.524872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.524872 (E_RNA) where: Base-Base interactions energy: -509.386 where: short stacking energy: -225.926 Base-Backbone interact. energy: -0.731 local terms energy: -231.407764 where: bonds (distance) C4'-P energy: -39.976 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -47.982 flat angles P-C4'-P energy: -36.520 tors. eta vs tors. theta energy: -65.789 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: 2 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -731.484851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.484851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.484851 (E_RNA) where: Base-Base interactions energy: -507.584 where: short stacking energy: -213.277 Base-Backbone interact. energy: 0.744 local terms energy: -224.644604 where: bonds (distance) C4'-P energy: -46.869 bonds (distance) P-C4' energy: -42.976 flat angles C4'-P-C4' energy: -51.408 flat angles P-C4'-P energy: -23.129 tors. eta vs tors. theta energy: -60.263 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: 4, replica: 9 ===================================== Write number: 212 Temperature: 1.050000 Total energy: -658.192015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.192015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.192015 (E_RNA) where: Base-Base interactions energy: -444.188 where: short stacking energy: -179.005 Base-Backbone interact. energy: -0.425 local terms energy: -213.578808 where: bonds (distance) C4'-P energy: -42.765 bonds (distance) P-C4' energy: -49.259 flat angles C4'-P-C4' energy: -44.792 flat angles P-C4'-P energy: -32.152 tors. eta vs tors. theta energy: -44.611 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: 5, replica: 10 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -699.238847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.238847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.238847 (E_RNA) where: Base-Base interactions energy: -472.236 where: short stacking energy: -229.877 Base-Backbone interact. energy: 0.131 local terms energy: -227.134047 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -43.986 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -68.977 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: 6, replica: 8 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -559.700709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.700709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.700709 (E_RNA) where: Base-Base interactions energy: -359.781 where: short stacking energy: -169.309 Base-Backbone interact. energy: -1.420 local terms energy: -198.499533 where: bonds (distance) C4'-P energy: -46.977 bonds (distance) P-C4' energy: -37.384 flat angles C4'-P-C4' energy: -33.205 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -51.165 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: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -547.295836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.295836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.295836 (E_RNA) where: Base-Base interactions energy: -349.907 where: short stacking energy: -156.599 Base-Backbone interact. energy: -0.911 local terms energy: -196.478677 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -39.786 flat angles P-C4'-P energy: -30.725 tors. eta vs tors. theta energy: -42.056 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: 8, replica: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -385.944497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.944497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.944497 (E_RNA) where: Base-Base interactions energy: -215.767 where: short stacking energy: -106.688 Base-Backbone interact. energy: 1.035 local terms energy: -171.212887 where: bonds (distance) C4'-P energy: -43.204 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -33.317 flat angles P-C4'-P energy: -25.148 tors. eta vs tors. theta energy: -22.423 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: 9, replica: 7 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -332.001226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.001226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.001226 (E_RNA) where: Base-Base interactions energy: -208.847 where: short stacking energy: -97.585 Base-Backbone interact. energy: 0.327 local terms energy: -123.481546 where: bonds (distance) C4'-P energy: -32.879 bonds (distance) P-C4' energy: -33.852 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -22.397 tors. eta vs tors. theta energy: -9.539 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: 10, replica: 1 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -258.337655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.337655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.337655 (E_RNA) where: Base-Base interactions energy: -131.878 where: short stacking energy: -67.146 Base-Backbone interact. energy: -0.576 local terms energy: -125.884187 where: bonds (distance) C4'-P energy: -50.248 bonds (distance) P-C4' energy: -35.800 flat angles C4'-P-C4' energy: -29.275 flat angles P-C4'-P energy: -9.300 tors. eta vs tors. theta energy: -1.262 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: 1, replica: 6 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -825.751226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.751226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.751226 (E_RNA) where: Base-Base interactions energy: -572.512 where: short stacking energy: -262.082 Base-Backbone interact. energy: -0.036 local terms energy: -253.203131 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -51.119 flat angles C4'-P-C4' energy: -54.410 flat angles P-C4'-P energy: -29.742 tors. eta vs tors. theta energy: -79.160 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: 213 Temperature: 0.950000 Total energy: -768.936977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.936977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.936977 (E_RNA) where: Base-Base interactions energy: -516.958 where: short stacking energy: -221.028 Base-Backbone interact. energy: -0.426 local terms energy: -251.552413 where: bonds (distance) C4'-P energy: -49.540 bonds (distance) P-C4' energy: -49.924 flat angles C4'-P-C4' energy: -51.318 flat angles P-C4'-P energy: -33.867 tors. eta vs tors. theta energy: -66.903 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: 3 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -736.321405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.321405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.321405 (E_RNA) where: Base-Base interactions energy: -505.072 where: short stacking energy: -226.181 Base-Backbone interact. energy: -0.612 local terms energy: -230.637701 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -37.400 flat angles C4'-P-C4' energy: -52.657 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -59.070 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -715.570846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.570846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.570846 (E_RNA) where: Base-Base interactions energy: -488.833 where: short stacking energy: -223.459 Base-Backbone interact. energy: -0.059 local terms energy: -226.679276 where: bonds (distance) C4'-P energy: -33.140 bonds (distance) P-C4' energy: -47.796 flat angles C4'-P-C4' energy: -43.365 flat angles P-C4'-P energy: -30.020 tors. eta vs tors. theta energy: -72.358 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: 9 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -647.682023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.682023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.682023 (E_RNA) where: Base-Base interactions energy: -445.719 where: short stacking energy: -186.490 Base-Backbone interact. energy: -0.818 local terms energy: -201.144456 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -43.061 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -32.766 tors. eta vs tors. theta energy: -44.284 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -572.107680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.107680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.107680 (E_RNA) where: Base-Base interactions energy: -381.117 where: short stacking energy: -166.177 Base-Backbone interact. energy: 1.896 local terms energy: -192.887085 where: bonds (distance) C4'-P energy: -37.251 bonds (distance) P-C4' energy: -29.178 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -32.584 tors. eta vs tors. theta energy: -45.954 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: 7, replica: 8 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -520.883506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.883506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.883506 (E_RNA) where: Base-Base interactions energy: -334.501 where: short stacking energy: -159.607 Base-Backbone interact. energy: -0.742 local terms energy: -185.640466 where: bonds (distance) C4'-P energy: -37.510 bonds (distance) P-C4' energy: -38.214 flat angles C4'-P-C4' energy: -39.049 flat angles P-C4'-P energy: -30.079 tors. eta vs tors. theta energy: -40.789 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: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -371.317865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.317865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.317865 (E_RNA) where: Base-Base interactions energy: -230.251 where: short stacking energy: -108.041 Base-Backbone interact. energy: 0.534 local terms energy: -141.600815 where: bonds (distance) C4'-P energy: -38.231 bonds (distance) P-C4' energy: -35.062 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -17.943 tors. eta vs tors. theta energy: -13.997 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: 9, replica: 7 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -259.536467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.536467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.536467 (E_RNA) where: Base-Base interactions energy: -123.452 where: short stacking energy: -85.893 Base-Backbone interact. energy: 1.271 local terms energy: -137.355481 where: bonds (distance) C4'-P energy: -31.635 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -38.597 flat angles P-C4'-P energy: -20.073 tors. eta vs tors. theta energy: -9.900 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: 10, replica: 1 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -269.724214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.724214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.724214 (E_RNA) where: Base-Base interactions energy: -147.583 where: short stacking energy: -69.525 Base-Backbone interact. energy: 2.430 local terms energy: -124.571013 where: bonds (distance) C4'-P energy: -25.753 bonds (distance) P-C4' energy: -37.543 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: 2.720 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: 2 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -781.164877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.164877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.164877 (E_RNA) where: Base-Base interactions energy: -535.853 where: short stacking energy: -226.809 Base-Backbone interact. energy: -0.853 local terms energy: -244.459563 where: bonds (distance) C4'-P energy: -47.290 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -33.487 tors. eta vs tors. theta energy: -62.549 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: 6 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -816.108815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.108815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.108815 (E_RNA) where: Base-Base interactions energy: -563.317 where: short stacking energy: -252.690 Base-Backbone interact. energy: -0.309 local terms energy: -252.482828 where: bonds (distance) C4'-P energy: -39.192 bonds (distance) P-C4' energy: -50.664 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -36.272 tors. eta vs tors. theta energy: -78.434 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -728.159296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.159296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.159296 (E_RNA) where: Base-Base interactions energy: -497.898 where: short stacking energy: -238.440 Base-Backbone interact. energy: -0.233 local terms energy: -230.028367 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -43.135 flat angles C4'-P-C4' energy: -45.538 flat angles P-C4'-P energy: -26.691 tors. eta vs tors. theta energy: -72.372 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: 3 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -697.687360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.687360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.687360 (E_RNA) where: Base-Base interactions energy: -478.685 where: short stacking energy: -217.140 Base-Backbone interact. energy: -1.094 local terms energy: -217.908914 where: bonds (distance) C4'-P energy: -41.717 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -23.797 tors. eta vs tors. theta energy: -61.554 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: 9 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -653.143724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.143724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.143724 (E_RNA) where: Base-Base interactions energy: -432.079 where: short stacking energy: -192.883 Base-Backbone interact. energy: -0.903 local terms energy: -220.161643 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -47.087 flat angles P-C4'-P energy: -31.494 tors. eta vs tors. theta energy: -51.533 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: 6, replica: 4 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -584.474440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.474440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.474440 (E_RNA) where: Base-Base interactions energy: -376.745 where: short stacking energy: -182.597 Base-Backbone interact. energy: 0.254 local terms energy: -207.983485 where: bonds (distance) C4'-P energy: -35.930 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -48.327 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: 7, replica: 8 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -520.276159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.276159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.276159 (E_RNA) where: Base-Base interactions energy: -342.097 where: short stacking energy: -154.664 Base-Backbone interact. energy: 1.752 local terms energy: -179.930724 where: bonds (distance) C4'-P energy: -41.493 bonds (distance) P-C4' energy: -29.241 flat angles C4'-P-C4' energy: -40.970 flat angles P-C4'-P energy: -30.463 tors. eta vs tors. theta energy: -37.764 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: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -365.228545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.228545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.228545 (E_RNA) where: Base-Base interactions energy: -223.515 where: short stacking energy: -105.516 Base-Backbone interact. energy: -0.728 local terms energy: -140.985778 where: bonds (distance) C4'-P energy: -28.364 bonds (distance) P-C4' energy: -29.991 flat angles C4'-P-C4' energy: -39.243 flat angles P-C4'-P energy: -25.459 tors. eta vs tors. theta energy: -17.929 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: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -278.240743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.240743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.240743 (E_RNA) where: Base-Base interactions energy: -130.267 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.598 local terms energy: -147.375716 where: bonds (distance) C4'-P energy: -38.939 bonds (distance) P-C4' energy: -30.437 flat angles C4'-P-C4' energy: -42.161 flat angles P-C4'-P energy: -33.267 tors. eta vs tors. theta energy: -2.572 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: 7 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -267.566363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.566363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.566363 (E_RNA) where: Base-Base interactions energy: -115.876 where: short stacking energy: -70.061 Base-Backbone interact. energy: -0.625 local terms energy: -151.066099 where: bonds (distance) C4'-P energy: -34.072 bonds (distance) P-C4' energy: -41.577 flat angles C4'-P-C4' energy: -38.014 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -7.590 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: 2 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -804.134263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.134263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.134263 (E_RNA) where: Base-Base interactions energy: -561.597 where: short stacking energy: -247.304 Base-Backbone interact. energy: -0.484 local terms energy: -242.052915 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -43.147 flat angles C4'-P-C4' energy: -51.291 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -68.963 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: 2, replica: 6 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -809.513894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.513894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.513894 (E_RNA) where: Base-Base interactions energy: -559.232 where: short stacking energy: -247.805 Base-Backbone interact. energy: -0.234 local terms energy: -250.048528 where: bonds (distance) C4'-P energy: -37.502 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -51.833 flat angles P-C4'-P energy: -33.308 tors. eta vs tors. theta energy: -79.290 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -723.946144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.946144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.946144 (E_RNA) where: Base-Base interactions energy: -494.374 where: short stacking energy: -232.150 Base-Backbone interact. energy: -0.315 local terms energy: -229.256393 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -38.676 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -27.102 tors. eta vs tors. theta energy: -69.644 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: 4, replica: 3 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -715.141281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.141281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.141281 (E_RNA) where: Base-Base interactions energy: -506.869 where: short stacking energy: -199.086 Base-Backbone interact. energy: -2.347 local terms energy: -205.925132 where: bonds (distance) C4'-P energy: -40.590 bonds (distance) P-C4' energy: -35.892 flat angles C4'-P-C4' energy: -37.873 flat angles P-C4'-P energy: -28.568 tors. eta vs tors. theta energy: -63.002 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: 5, replica: 9 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -622.481727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.481727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.481727 (E_RNA) where: Base-Base interactions energy: -429.384 where: short stacking energy: -185.393 Base-Backbone interact. energy: 6.922 local terms energy: -200.019142 where: bonds (distance) C4'-P energy: -31.838 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -37.230 tors. eta vs tors. theta energy: -46.232 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: 6, replica: 4 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -574.299024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.299024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.299024 (E_RNA) where: Base-Base interactions energy: -361.782 where: short stacking energy: -145.192 Base-Backbone interact. energy: -0.990 local terms energy: -211.526278 where: bonds (distance) C4'-P energy: -44.037 bonds (distance) P-C4' energy: -42.329 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -35.036 tors. eta vs tors. theta energy: -40.327 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: 7, replica: 8 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -510.660460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.660460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.660460 (E_RNA) where: Base-Base interactions energy: -313.789 where: short stacking energy: -142.272 Base-Backbone interact. energy: 0.905 local terms energy: -197.776460 where: bonds (distance) C4'-P energy: -50.217 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -44.311 flat angles P-C4'-P energy: -21.251 tors. eta vs tors. theta energy: -37.435 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: 8, replica: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -351.422286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.422286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.422286 (E_RNA) where: Base-Base interactions energy: -208.437 where: short stacking energy: -116.589 Base-Backbone interact. energy: -0.496 local terms energy: -142.488753 where: bonds (distance) C4'-P energy: -30.993 bonds (distance) P-C4' energy: -41.567 flat angles C4'-P-C4' energy: -40.873 flat angles P-C4'-P energy: -15.636 tors. eta vs tors. theta energy: -13.420 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -278.420372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.420372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.420372 (E_RNA) where: Base-Base interactions energy: -154.622 where: short stacking energy: -91.076 Base-Backbone interact. energy: 3.521 local terms energy: -127.319425 where: bonds (distance) C4'-P energy: -26.281 bonds (distance) P-C4' energy: -41.790 flat angles C4'-P-C4' energy: -33.344 flat angles P-C4'-P energy: -17.556 tors. eta vs tors. theta energy: -8.348 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: 10, replica: 7 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -258.463764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.463764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.463764 (E_RNA) where: Base-Base interactions energy: -110.723 where: short stacking energy: -64.494 Base-Backbone interact. energy: 3.839 local terms energy: -151.579270 where: bonds (distance) C4'-P energy: -37.537 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -39.687 flat angles P-C4'-P energy: -24.276 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: 1, replica: 6 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -826.228597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.228597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.228597 (E_RNA) where: Base-Base interactions energy: -568.726 where: short stacking energy: -254.899 Base-Backbone interact. energy: -0.950 local terms energy: -256.552250 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -53.406 flat angles C4'-P-C4' energy: -47.472 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -76.410 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: 2, replica: 2 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -786.347946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.347946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.347946 (E_RNA) where: Base-Base interactions energy: -536.504 where: short stacking energy: -236.185 Base-Backbone interact. energy: -0.291 local terms energy: -249.552128 where: bonds (distance) C4'-P energy: -39.504 bonds (distance) P-C4' energy: -50.365 flat angles C4'-P-C4' energy: -57.932 flat angles P-C4'-P energy: -34.911 tors. eta vs tors. theta energy: -66.840 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: 3 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -735.227333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.227333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.227333 (E_RNA) where: Base-Base interactions energy: -513.654 where: short stacking energy: -215.474 Base-Backbone interact. energy: -1.368 local terms energy: -220.205173 where: bonds (distance) C4'-P energy: -38.723 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -43.490 flat angles P-C4'-P energy: -32.309 tors. eta vs tors. theta energy: -64.467 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: 4, replica: 10 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -729.439635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.439635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.439635 (E_RNA) where: Base-Base interactions energy: -485.066 where: short stacking energy: -218.649 Base-Backbone interact. energy: -0.828 local terms energy: -243.545680 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -45.545 flat angles P-C4'-P energy: -32.583 tors. eta vs tors. theta energy: -77.779 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: 9 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -617.896549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.896549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.896549 (E_RNA) where: Base-Base interactions energy: -423.023 where: short stacking energy: -180.555 Base-Backbone interact. energy: -0.453 local terms energy: -194.420549 where: bonds (distance) C4'-P energy: -37.869 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -47.845 flat angles P-C4'-P energy: -18.548 tors. eta vs tors. theta energy: -48.000 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -557.960216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.960216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.960216 (E_RNA) where: Base-Base interactions energy: -361.865 where: short stacking energy: -174.320 Base-Backbone interact. energy: -0.988 local terms energy: -195.106736 where: bonds (distance) C4'-P energy: -26.206 bonds (distance) P-C4' energy: -50.409 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -21.955 tors. eta vs tors. theta energy: -56.083 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: 7, replica: 8 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -484.113560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.113560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.113560 (E_RNA) where: Base-Base interactions energy: -317.063 where: short stacking energy: -110.116 Base-Backbone interact. energy: 0.153 local terms energy: -167.203954 where: bonds (distance) C4'-P energy: -29.113 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -40.166 flat angles P-C4'-P energy: -23.845 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: 8, replica: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -355.238605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.238605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.238605 (E_RNA) where: Base-Base interactions energy: -200.778 where: short stacking energy: -107.988 Base-Backbone interact. energy: 0.338 local terms energy: -154.798311 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -47.346 flat angles C4'-P-C4' energy: -29.614 flat angles P-C4'-P energy: -18.240 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: 9, replica: 1 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -266.532199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.532199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.532199 (E_RNA) where: Base-Base interactions energy: -116.277 where: short stacking energy: -78.991 Base-Backbone interact. energy: -0.835 local terms energy: -149.419845 where: bonds (distance) C4'-P energy: -42.584 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -5.028 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: 10, replica: 7 ===================================== Write number: 216 Temperature: 1.350000 Total energy: -204.224309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.224309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.224309 (E_RNA) where: Base-Base interactions energy: -68.723 where: short stacking energy: -66.273 Base-Backbone interact. energy: -0.826 local terms energy: -134.675181 where: bonds (distance) C4'-P energy: -35.438 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -29.561 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -0.001 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: 1, replica: 6 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -823.199161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.199161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.199161 (E_RNA) where: Base-Base interactions energy: -559.601 where: short stacking energy: -246.975 Base-Backbone interact. energy: -0.119 local terms energy: -263.479594 where: bonds (distance) C4'-P energy: -47.444 bonds (distance) P-C4' energy: -48.903 flat angles C4'-P-C4' energy: -54.147 flat angles P-C4'-P energy: -38.499 tors. eta vs tors. theta energy: -74.486 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: 2, replica: 2 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -807.350636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.350636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.350636 (E_RNA) where: Base-Base interactions energy: -556.125 where: short stacking energy: -239.535 Base-Backbone interact. energy: -0.402 local terms energy: -250.823310 where: bonds (distance) C4'-P energy: -48.666 bonds (distance) P-C4' energy: -46.521 flat angles C4'-P-C4' energy: -52.098 flat angles P-C4'-P energy: -32.133 tors. eta vs tors. theta energy: -71.406 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: 3 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -739.212001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.212001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.212001 (E_RNA) where: Base-Base interactions energy: -520.494 where: short stacking energy: -209.598 Base-Backbone interact. energy: -1.646 local terms energy: -217.072460 where: bonds (distance) C4'-P energy: -52.812 bonds (distance) P-C4' energy: -35.782 flat angles C4'-P-C4' energy: -46.812 flat angles P-C4'-P energy: -24.697 tors. eta vs tors. theta energy: -56.969 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: 217 Temperature: 1.050000 Total energy: -721.414432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.414432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.414432 (E_RNA) where: Base-Base interactions energy: -493.869 where: short stacking energy: -232.240 Base-Backbone interact. energy: -0.243 local terms energy: -227.302060 where: bonds (distance) C4'-P energy: -35.395 bonds (distance) P-C4' energy: -50.925 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -23.561 tors. eta vs tors. theta energy: -67.229 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: 217 Temperature: 1.100000 Total energy: -598.139849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.139849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.139849 (E_RNA) where: Base-Base interactions energy: -404.033 where: short stacking energy: -158.002 Base-Backbone interact. energy: -1.537 local terms energy: -192.569734 where: bonds (distance) C4'-P energy: -44.750 bonds (distance) P-C4' energy: -37.770 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -25.524 tors. eta vs tors. theta energy: -39.824 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: 4 ===================================== Write number: 217 Temperature: 1.150000 Total energy: -557.348776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.348776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.348776 (E_RNA) where: Base-Base interactions energy: -350.239 where: short stacking energy: -181.579 Base-Backbone interact. energy: -0.182 local terms energy: -206.928067 where: bonds (distance) C4'-P energy: -41.914 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -32.272 tors. eta vs tors. theta energy: -55.378 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: 7, replica: 8 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -496.700681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.700681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.700681 (E_RNA) where: Base-Base interactions energy: -310.012 where: short stacking energy: -132.729 Base-Backbone interact. energy: 0.324 local terms energy: -187.012492 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -39.045 flat angles C4'-P-C4' energy: -47.151 flat angles P-C4'-P energy: -28.461 tors. eta vs tors. theta energy: -35.505 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -338.944371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.944371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.944371 (E_RNA) where: Base-Base interactions energy: -203.583 where: short stacking energy: -83.170 Base-Backbone interact. energy: 1.448 local terms energy: -136.809675 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -35.934 flat angles C4'-P-C4' energy: -33.132 flat angles P-C4'-P energy: -16.362 tors. eta vs tors. theta energy: -6.166 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: 1 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -280.599870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.599870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.599870 (E_RNA) where: Base-Base interactions energy: -147.234 where: short stacking energy: -72.890 Base-Backbone interact. energy: -0.868 local terms energy: -132.498835 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -40.391 flat angles P-C4'-P energy: -9.198 tors. eta vs tors. theta energy: -6.315 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: 7 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -191.945468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.945468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.945468 (E_RNA) where: Base-Base interactions energy: -65.166 where: short stacking energy: -63.520 Base-Backbone interact. energy: -1.294 local terms energy: -125.485072 where: bonds (distance) C4'-P energy: -40.942 bonds (distance) P-C4' energy: -31.064 flat angles C4'-P-C4' energy: -38.560 flat angles P-C4'-P energy: -17.134 tors. eta vs tors. theta energy: 2.216 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: 1, replica: 6 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -817.155829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.155829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.155829 (E_RNA) where: Base-Base interactions energy: -559.575 where: short stacking energy: -247.568 Base-Backbone interact. energy: -0.186 local terms energy: -257.394827 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -48.714 flat angles C4'-P-C4' energy: -53.425 flat angles P-C4'-P energy: -39.357 tors. eta vs tors. theta energy: -70.482 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: 2 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -792.664386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.664386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.664386 (E_RNA) where: Base-Base interactions energy: -545.063 where: short stacking energy: -227.665 Base-Backbone interact. energy: -0.564 local terms energy: -247.037185 where: bonds (distance) C4'-P energy: -48.422 bonds (distance) P-C4' energy: -41.080 flat angles C4'-P-C4' energy: -47.974 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -72.795 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -735.296558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.296558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.296558 (E_RNA) where: Base-Base interactions energy: -484.975 where: short stacking energy: -220.327 Base-Backbone interact. energy: 0.447 local terms energy: -250.769050 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -50.250 flat angles C4'-P-C4' energy: -49.046 flat angles P-C4'-P energy: -34.255 tors. eta vs tors. theta energy: -74.808 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: 3 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -729.517943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.517943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.517943 (E_RNA) where: Base-Base interactions energy: -510.550 where: short stacking energy: -205.835 Base-Backbone interact. energy: -0.651 local terms energy: -218.316653 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -42.569 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -28.364 tors. eta vs tors. theta energy: -59.120 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: 5, replica: 9 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -617.216604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.216604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.216604 (E_RNA) where: Base-Base interactions energy: -422.830 where: short stacking energy: -170.463 Base-Backbone interact. energy: -0.901 local terms energy: -193.485222 where: bonds (distance) C4'-P energy: -35.725 bonds (distance) P-C4' energy: -44.265 flat angles C4'-P-C4' energy: -46.113 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -40.377 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: 6, replica: 4 ===================================== Write number: 218 Temperature: 1.150000 Total energy: -544.099431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.099431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.099431 (E_RNA) where: Base-Base interactions energy: -341.716 where: short stacking energy: -155.375 Base-Backbone interact. energy: -0.517 local terms energy: -201.866833 where: bonds (distance) C4'-P energy: -41.868 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -38.285 flat angles P-C4'-P energy: -35.725 tors. eta vs tors. theta energy: -48.243 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: 7, replica: 8 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -509.379055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.379055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.379055 (E_RNA) where: Base-Base interactions energy: -325.984 where: short stacking energy: -161.886 Base-Backbone interact. energy: -2.000 local terms energy: -181.395119 where: bonds (distance) C4'-P energy: -34.568 bonds (distance) P-C4' energy: -41.677 flat angles C4'-P-C4' energy: -45.514 flat angles P-C4'-P energy: -22.854 tors. eta vs tors. theta energy: -36.782 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: 5 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -366.886897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.886897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.886897 (E_RNA) where: Base-Base interactions energy: -216.591 where: short stacking energy: -101.216 Base-Backbone interact. energy: -0.399 local terms energy: -149.897274 where: bonds (distance) C4'-P energy: -43.727 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -36.106 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -9.520 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: 9, replica: 1 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -210.858848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.858848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.858848 (E_RNA) where: Base-Base interactions energy: -82.954 where: short stacking energy: -72.970 Base-Backbone interact. energy: 0.475 local terms energy: -128.380700 where: bonds (distance) C4'-P energy: -42.411 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -30.982 flat angles P-C4'-P energy: -21.453 tors. eta vs tors. theta energy: 2.966 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: 218 Temperature: 1.350000 Total energy: -213.060802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.060802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.060802 (E_RNA) where: Base-Base interactions energy: -91.550 where: short stacking energy: -60.398 Base-Backbone interact. energy: 1.422 local terms energy: -122.932907 where: bonds (distance) C4'-P energy: -34.753 bonds (distance) P-C4' energy: -33.420 flat angles C4'-P-C4' energy: -33.020 flat angles P-C4'-P energy: -19.837 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: 1, replica: 6 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -813.305150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.305150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.305150 (E_RNA) where: Base-Base interactions energy: -560.573 where: short stacking energy: -248.025 Base-Backbone interact. energy: -0.589 local terms energy: -252.142541 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -73.483 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: 219 Temperature: 0.950000 Total energy: -754.391919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.391919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.391919 (E_RNA) where: Base-Base interactions energy: -503.496 where: short stacking energy: -233.673 Base-Backbone interact. energy: -0.007 local terms energy: -250.889534 where: bonds (distance) C4'-P energy: -46.328 bonds (distance) P-C4' energy: -49.400 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -71.108 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: 2 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -775.544789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.544789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.544789 (E_RNA) where: Base-Base interactions energy: -542.084 where: short stacking energy: -228.458 Base-Backbone interact. energy: -0.566 local terms energy: -232.895170 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -50.656 flat angles P-C4'-P energy: -29.285 tors. eta vs tors. theta energy: -71.436 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: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -671.574529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.574529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.574529 (E_RNA) where: Base-Base interactions energy: -459.145 where: short stacking energy: -192.584 Base-Backbone interact. energy: 0.267 local terms energy: -212.696244 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -40.071 flat angles P-C4'-P energy: -31.740 tors. eta vs tors. theta energy: -52.501 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: 5, replica: 3 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -713.934401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.934401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.934401 (E_RNA) where: Base-Base interactions energy: -493.031 where: short stacking energy: -208.561 Base-Backbone interact. energy: -0.448 local terms energy: -220.455809 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -43.189 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -33.374 tors. eta vs tors. theta energy: -58.141 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -589.445310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.445310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.445310 (E_RNA) where: Base-Base interactions energy: -386.461 where: short stacking energy: -173.377 Base-Backbone interact. energy: -1.616 local terms energy: -201.367944 where: bonds (distance) C4'-P energy: -44.419 bonds (distance) P-C4' energy: -39.444 flat angles C4'-P-C4' energy: -48.761 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -40.023 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: 7, replica: 8 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -528.326546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.326546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.326546 (E_RNA) where: Base-Base interactions energy: -336.516 where: short stacking energy: -155.802 Base-Backbone interact. energy: -0.912 local terms energy: -190.898688 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -39.197 flat angles C4'-P-C4' energy: -49.180 flat angles P-C4'-P energy: -20.353 tors. eta vs tors. theta energy: -41.325 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: 8, replica: 5 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -336.866237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.866237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.866237 (E_RNA) where: Base-Base interactions energy: -184.392 where: short stacking energy: -96.286 Base-Backbone interact. energy: -2.189 local terms energy: -150.284614 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -37.465 flat angles C4'-P-C4' energy: -39.474 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: -7.529 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: 9, replica: 1 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -211.041895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.041895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.041895 (E_RNA) where: Base-Base interactions energy: -93.099 where: short stacking energy: -59.879 Base-Backbone interact. energy: 0.881 local terms energy: -118.823806 where: bonds (distance) C4'-P energy: -42.833 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -25.481 flat angles P-C4'-P energy: -21.169 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: 7 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -202.870195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.870195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.870195 (E_RNA) where: Base-Base interactions energy: -57.188 where: short stacking energy: -50.897 Base-Backbone interact. energy: 0.709 local terms energy: -146.391255 where: bonds (distance) C4'-P energy: -41.845 bonds (distance) P-C4' energy: -46.445 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -24.851 tors. eta vs tors. theta energy: 6.817 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: 6 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -817.775769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.775769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.775769 (E_RNA) where: Base-Base interactions energy: -550.217 where: short stacking energy: -245.677 Base-Backbone interact. energy: -1.747 local terms energy: -265.811961 where: bonds (distance) C4'-P energy: -49.676 bonds (distance) P-C4' energy: -46.404 flat angles C4'-P-C4' energy: -55.261 flat angles P-C4'-P energy: -37.176 tors. eta vs tors. theta energy: -77.296 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: 10 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -763.244217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.244217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.244217 (E_RNA) where: Base-Base interactions energy: -517.933 where: short stacking energy: -226.468 Base-Backbone interact. energy: -0.754 local terms energy: -244.557215 where: bonds (distance) C4'-P energy: -47.671 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -51.924 flat angles P-C4'-P energy: -37.486 tors. eta vs tors. theta energy: -66.863 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: 3, replica: 2 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -748.669674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.669674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.669674 (E_RNA) where: Base-Base interactions energy: -502.958 where: short stacking energy: -231.444 Base-Backbone interact. energy: -0.816 local terms energy: -244.896208 where: bonds (distance) C4'-P energy: -47.351 bonds (distance) P-C4' energy: -49.861 flat angles C4'-P-C4' energy: -50.889 flat angles P-C4'-P energy: -30.492 tors. eta vs tors. theta energy: -66.303 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -690.643498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.643498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.643498 (E_RNA) where: Base-Base interactions energy: -475.313 where: short stacking energy: -197.666 Base-Backbone interact. energy: 1.066 local terms energy: -216.397425 where: bonds (distance) C4'-P energy: -40.532 bonds (distance) P-C4' energy: -45.649 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -54.826 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: 5, replica: 3 ===================================== Write number: 220 Temperature: 1.100000 Total energy: -704.734642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.734642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.734642 (E_RNA) where: Base-Base interactions energy: -481.868 where: short stacking energy: -211.749 Base-Backbone interact. energy: -1.257 local terms energy: -221.609505 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -45.886 flat angles C4'-P-C4' energy: -46.011 flat angles P-C4'-P energy: -30.067 tors. eta vs tors. theta energy: -63.192 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: 6, replica: 4 ===================================== Write number: 220 Temperature: 1.150000 Total energy: -585.359321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.359321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.359321 (E_RNA) where: Base-Base interactions energy: -401.116 where: short stacking energy: -168.162 Base-Backbone interact. energy: -0.848 local terms energy: -183.394885 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -26.266 flat angles C4'-P-C4' energy: -43.473 flat angles P-C4'-P energy: -30.183 tors. eta vs tors. theta energy: -47.657 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: 8 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -489.053396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.053396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.053396 (E_RNA) where: Base-Base interactions energy: -313.263 where: short stacking energy: -142.942 Base-Backbone interact. energy: -0.091 local terms energy: -175.699610 where: bonds (distance) C4'-P energy: -43.488 bonds (distance) P-C4' energy: -30.998 flat angles C4'-P-C4' energy: -40.800 flat angles P-C4'-P energy: -31.313 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: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -350.444471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.444471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.444471 (E_RNA) where: Base-Base interactions energy: -195.748 where: short stacking energy: -122.256 Base-Backbone interact. energy: -0.169 local terms energy: -154.527775 where: bonds (distance) C4'-P energy: -31.974 bonds (distance) P-C4' energy: -41.689 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -14.287 tors. eta vs tors. theta energy: -24.102 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: 9, replica: 7 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -221.539878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.539878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.539878 (E_RNA) where: Base-Base interactions energy: -66.646 where: short stacking energy: -65.946 Base-Backbone interact. energy: -0.402 local terms energy: -154.492028 where: bonds (distance) C4'-P energy: -33.143 bonds (distance) P-C4' energy: -48.594 flat angles C4'-P-C4' energy: -48.101 flat angles P-C4'-P energy: -22.863 tors. eta vs tors. theta energy: -1.791 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -195.054559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.054559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.054559 (E_RNA) where: Base-Base interactions energy: -89.000 where: short stacking energy: -68.609 Base-Backbone interact. energy: 1.260 local terms energy: -107.315161 where: bonds (distance) C4'-P energy: -33.928 bonds (distance) P-C4' energy: -39.405 flat angles C4'-P-C4' energy: -26.918 flat angles P-C4'-P energy: -14.112 tors. eta vs tors. theta energy: 7.049 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: 1, replica: 6 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -825.981415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.981415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.981415 (E_RNA) where: Base-Base interactions energy: -568.688 where: short stacking energy: -255.727 Base-Backbone interact. energy: 1.550 local terms energy: -258.843101 where: bonds (distance) C4'-P energy: -49.046 bonds (distance) P-C4' energy: -47.780 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -36.133 tors. eta vs tors. theta energy: -78.992 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: 2, replica: 10 ===================================== Write number: 221 Temperature: 0.950000 Total energy: -770.976341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.976341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.976341 (E_RNA) where: Base-Base interactions energy: -518.696 where: short stacking energy: -235.613 Base-Backbone interact. energy: -0.122 local terms energy: -252.158362 where: bonds (distance) C4'-P energy: -50.770 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -50.479 flat angles P-C4'-P energy: -31.128 tors. eta vs tors. theta energy: -69.720 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: 2 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -748.621308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.621308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.621308 (E_RNA) where: Base-Base interactions energy: -515.759 where: short stacking energy: -226.984 Base-Backbone interact. energy: -0.482 local terms energy: -232.380142 where: bonds (distance) C4'-P energy: -43.478 bonds (distance) P-C4' energy: -49.706 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -28.247 tors. eta vs tors. theta energy: -61.641 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: 4, replica: 3 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -702.691009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.691009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.691009 (E_RNA) where: Base-Base interactions energy: -480.187 where: short stacking energy: -203.830 Base-Backbone interact. energy: -1.803 local terms energy: -220.700843 where: bonds (distance) C4'-P energy: -46.316 bonds (distance) P-C4' energy: -39.087 flat angles C4'-P-C4' energy: -47.361 flat angles P-C4'-P energy: -23.762 tors. eta vs tors. theta energy: -64.176 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: 5, replica: 9 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -649.162764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.162764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.162764 (E_RNA) where: Base-Base interactions energy: -442.396 where: short stacking energy: -203.432 Base-Backbone interact. energy: -0.617 local terms energy: -206.149877 where: bonds (distance) C4'-P energy: -40.970 bonds (distance) P-C4' energy: -37.626 flat angles C4'-P-C4' energy: -46.605 flat angles P-C4'-P energy: -29.874 tors. eta vs tors. theta energy: -51.075 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -589.470963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.470963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.470963 (E_RNA) where: Base-Base interactions energy: -391.953 where: short stacking energy: -174.883 Base-Backbone interact. energy: 0.825 local terms energy: -198.342985 where: bonds (distance) C4'-P energy: -39.802 bonds (distance) P-C4' energy: -37.666 flat angles C4'-P-C4' energy: -43.022 flat angles P-C4'-P energy: -29.370 tors. eta vs tors. theta energy: -48.484 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: 7, replica: 8 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -511.621504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.621504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.621504 (E_RNA) where: Base-Base interactions energy: -322.521 where: short stacking energy: -140.278 Base-Backbone interact. energy: -1.132 local terms energy: -187.968986 where: bonds (distance) C4'-P energy: -44.083 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -39.650 flat angles P-C4'-P energy: -22.432 tors. eta vs tors. theta energy: -42.385 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: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -339.677625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.677625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.677625 (E_RNA) where: Base-Base interactions energy: -188.017 where: short stacking energy: -93.381 Base-Backbone interact. energy: -0.830 local terms energy: -150.830440 where: bonds (distance) C4'-P energy: -31.589 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -36.518 flat angles P-C4'-P energy: -16.139 tors. eta vs tors. theta energy: -16.238 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: 9, replica: 7 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -253.007768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.007768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.007768 (E_RNA) where: Base-Base interactions energy: -117.356 where: short stacking energy: -79.067 Base-Backbone interact. energy: -1.064 local terms energy: -134.587448 where: bonds (distance) C4'-P energy: -35.370 bonds (distance) P-C4' energy: -42.447 flat angles C4'-P-C4' energy: -38.336 flat angles P-C4'-P energy: -20.008 tors. eta vs tors. theta energy: 1.573 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: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -218.521216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.521216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.521216 (E_RNA) where: Base-Base interactions energy: -74.591 where: short stacking energy: -68.279 Base-Backbone interact. energy: -1.360 local terms energy: -142.570744 where: bonds (distance) C4'-P energy: -36.417 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -37.947 flat angles P-C4'-P energy: -17.967 tors. eta vs tors. theta energy: -4.496 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: 6 ===================================== Write number: 222 Temperature: 0.900000 Total energy: -810.134737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.134737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.134737 (E_RNA) where: Base-Base interactions energy: -540.906 where: short stacking energy: -242.654 Base-Backbone interact. energy: -0.072 local terms energy: -269.156451 where: bonds (distance) C4'-P energy: -49.034 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -51.837 flat angles P-C4'-P energy: -40.602 tors. eta vs tors. theta energy: -77.114 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -732.606650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.606650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.606650 (E_RNA) where: Base-Base interactions energy: -496.152 where: short stacking energy: -225.480 Base-Backbone interact. energy: -0.013 local terms energy: -236.441262 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -41.131 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -34.938 tors. eta vs tors. theta energy: -68.410 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: 3, replica: 2 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -733.885954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.885954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.885954 (E_RNA) where: Base-Base interactions energy: -490.018 where: short stacking energy: -219.057 Base-Backbone interact. energy: 0.126 local terms energy: -243.993922 where: bonds (distance) C4'-P energy: -49.396 bonds (distance) P-C4' energy: -52.002 flat angles C4'-P-C4' energy: -49.284 flat angles P-C4'-P energy: -29.786 tors. eta vs tors. theta energy: -63.526 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: 3 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -694.197302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.197302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.197302 (E_RNA) where: Base-Base interactions energy: -482.366 where: short stacking energy: -196.965 Base-Backbone interact. energy: -0.866 local terms energy: -210.965237 where: bonds (distance) C4'-P energy: -36.478 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -44.047 flat angles P-C4'-P energy: -38.628 tors. eta vs tors. theta energy: -55.062 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: 5, replica: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -580.278413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.278413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.278413 (E_RNA) where: Base-Base interactions energy: -365.285 where: short stacking energy: -167.427 Base-Backbone interact. energy: -0.238 local terms energy: -214.755274 where: bonds (distance) C4'-P energy: -36.930 bonds (distance) P-C4' energy: -46.536 flat angles C4'-P-C4' energy: -50.853 flat angles P-C4'-P energy: -32.391 tors. eta vs tors. theta energy: -48.045 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: 6, replica: 9 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -629.887510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.887510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.887510 (E_RNA) where: Base-Base interactions energy: -425.025 where: short stacking energy: -178.999 Base-Backbone interact. energy: -1.869 local terms energy: -202.994442 where: bonds (distance) C4'-P energy: -43.298 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -41.080 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -51.550 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: 7, replica: 8 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -500.236627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.236627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.236627 (E_RNA) where: Base-Base interactions energy: -336.336 where: short stacking energy: -142.752 Base-Backbone interact. energy: 1.517 local terms energy: -165.417350 where: bonds (distance) C4'-P energy: -26.456 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -30.154 tors. eta vs tors. theta energy: -24.814 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -284.206012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.206012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.206012 (E_RNA) where: Base-Base interactions energy: -150.852 where: short stacking energy: -101.272 Base-Backbone interact. energy: -0.995 local terms energy: -132.358930 where: bonds (distance) C4'-P energy: -30.597 bonds (distance) P-C4' energy: -33.490 flat angles C4'-P-C4' energy: -35.918 flat angles P-C4'-P energy: -20.774 tors. eta vs tors. theta energy: -11.579 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: 9, replica: 1 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -212.631158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.631158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.631158 (E_RNA) where: Base-Base interactions energy: -75.952 where: short stacking energy: -63.594 Base-Backbone interact. energy: -0.663 local terms energy: -136.016549 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -39.037 flat angles P-C4'-P energy: -17.787 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: 10, replica: 7 ===================================== Write number: 222 Temperature: 1.350000 Total energy: -204.942876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.942876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.942876 (E_RNA) where: Base-Base interactions energy: -73.385 where: short stacking energy: -73.385 Base-Backbone interact. energy: -0.613 local terms energy: -130.945382 where: bonds (distance) C4'-P energy: -29.519 bonds (distance) P-C4' energy: -29.197 flat angles C4'-P-C4' energy: -41.639 flat angles P-C4'-P energy: -25.343 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: 1, replica: 6 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -809.694863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.694863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.694863 (E_RNA) where: Base-Base interactions energy: -553.190 where: short stacking energy: -241.299 Base-Backbone interact. energy: 1.978 local terms energy: -258.482760 where: bonds (distance) C4'-P energy: -41.619 bonds (distance) P-C4' energy: -50.814 flat angles C4'-P-C4' energy: -52.373 flat angles P-C4'-P energy: -38.562 tors. eta vs tors. theta energy: -75.115 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: 2, replica: 2 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -749.313092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.313092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.313092 (E_RNA) where: Base-Base interactions energy: -513.255 where: short stacking energy: -226.012 Base-Backbone interact. energy: -0.278 local terms energy: -235.779950 where: bonds (distance) C4'-P energy: -45.188 bonds (distance) P-C4' energy: -44.149 flat angles C4'-P-C4' energy: -48.643 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -67.439 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: 3, replica: 10 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -727.565945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.565945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.565945 (E_RNA) where: Base-Base interactions energy: -495.850 where: short stacking energy: -224.803 Base-Backbone interact. energy: -0.000 local terms energy: -231.715732 where: bonds (distance) C4'-P energy: -42.891 bonds (distance) P-C4' energy: -37.963 flat angles C4'-P-C4' energy: -51.536 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -65.334 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: 3 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -727.272000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.272000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.272000 (E_RNA) where: Base-Base interactions energy: -502.483 where: short stacking energy: -203.883 Base-Backbone interact. energy: -0.370 local terms energy: -224.418841 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -42.536 flat angles C4'-P-C4' energy: -42.935 flat angles P-C4'-P energy: -34.360 tors. eta vs tors. theta energy: -58.816 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: 5, replica: 4 ===================================== Write number: 223 Temperature: 1.100000 Total energy: -572.163631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.163631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.163631 (E_RNA) where: Base-Base interactions energy: -379.065 where: short stacking energy: -174.595 Base-Backbone interact. energy: -0.331 local terms energy: -192.767320 where: bonds (distance) C4'-P energy: -46.708 bonds (distance) P-C4' energy: -32.998 flat angles C4'-P-C4' energy: -38.462 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -48.689 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: 223 Temperature: 1.150000 Total energy: -617.273594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.273594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.273594 (E_RNA) where: Base-Base interactions energy: -407.485 where: short stacking energy: -167.155 Base-Backbone interact. energy: -0.702 local terms energy: -209.086551 where: bonds (distance) C4'-P energy: -46.965 bonds (distance) P-C4' energy: -46.672 flat angles C4'-P-C4' energy: -40.370 flat angles P-C4'-P energy: -25.453 tors. eta vs tors. theta energy: -49.626 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: 8 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -528.213199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.213199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.213199 (E_RNA) where: Base-Base interactions energy: -336.143 where: short stacking energy: -147.432 Base-Backbone interact. energy: 0.977 local terms energy: -193.046676 where: bonds (distance) C4'-P energy: -34.827 bonds (distance) P-C4' energy: -44.915 flat angles C4'-P-C4' energy: -44.188 flat angles P-C4'-P energy: -31.434 tors. eta vs tors. theta energy: -37.682 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: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -281.487280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.487280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.487280 (E_RNA) where: Base-Base interactions energy: -146.024 where: short stacking energy: -69.680 Base-Backbone interact. energy: 0.721 local terms energy: -136.183468 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -46.564 flat angles C4'-P-C4' energy: -23.181 flat angles P-C4'-P energy: -19.117 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: 9, replica: 1 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -232.278214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.278214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.278214 (E_RNA) where: Base-Base interactions energy: -91.622 where: short stacking energy: -80.382 Base-Backbone interact. energy: -0.365 local terms energy: -140.290832 where: bonds (distance) C4'-P energy: -29.404 bonds (distance) P-C4' energy: -38.193 flat angles C4'-P-C4' energy: -37.100 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -9.750 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: 10, replica: 7 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -240.919805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.919805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.919805 (E_RNA) where: Base-Base interactions energy: -98.596 where: short stacking energy: -66.248 Base-Backbone interact. energy: -0.998 local terms energy: -141.325875 where: bonds (distance) C4'-P energy: -30.874 bonds (distance) P-C4' energy: -40.115 flat angles C4'-P-C4' energy: -40.715 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: 6.731 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: 6 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -804.532197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.532197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.532197 (E_RNA) where: Base-Base interactions energy: -559.688 where: short stacking energy: -248.144 Base-Backbone interact. energy: -0.081 local terms energy: -244.763235 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -53.130 flat angles P-C4'-P energy: -29.125 tors. eta vs tors. theta energy: -75.838 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: 2 ===================================== Write number: 224 Temperature: 0.950000 Total energy: -753.944605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.944605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.944605 (E_RNA) where: Base-Base interactions energy: -524.398 where: short stacking energy: -222.993 Base-Backbone interact. energy: -1.038 local terms energy: -228.508251 where: bonds (distance) C4'-P energy: -42.314 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -50.798 flat angles P-C4'-P energy: -28.399 tors. eta vs tors. theta energy: -61.276 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: 3, replica: 3 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -769.249892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.249892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.249892 (E_RNA) where: Base-Base interactions energy: -520.710 where: short stacking energy: -212.266 Base-Backbone interact. energy: -1.246 local terms energy: -247.293540 where: bonds (distance) C4'-P energy: -45.870 bonds (distance) P-C4' energy: -47.744 flat angles C4'-P-C4' energy: -52.244 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -68.526 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: 224 Temperature: 1.050000 Total energy: -702.973182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.973182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.973182 (E_RNA) where: Base-Base interactions energy: -473.494 where: short stacking energy: -211.818 Base-Backbone interact. energy: -1.601 local terms energy: -227.878138 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -29.574 tors. eta vs tors. theta energy: -65.778 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: 5, replica: 4 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -615.966734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.966734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.966734 (E_RNA) where: Base-Base interactions energy: -408.752 where: short stacking energy: -185.192 Base-Backbone interact. energy: -1.243 local terms energy: -205.971514 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -42.034 flat angles C4'-P-C4' energy: -41.809 flat angles P-C4'-P energy: -32.461 tors. eta vs tors. theta energy: -50.167 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: 6, replica: 9 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -598.970781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.970781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.970781 (E_RNA) where: Base-Base interactions energy: -412.360 where: short stacking energy: -178.216 Base-Backbone interact. energy: 5.614 local terms energy: -192.224849 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -50.198 flat angles P-C4'-P energy: -19.330 tors. eta vs tors. theta energy: -38.371 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: 7, replica: 8 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -519.437459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.437459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.437459 (E_RNA) where: Base-Base interactions energy: -335.657 where: short stacking energy: -134.652 Base-Backbone interact. energy: 0.252 local terms energy: -184.032759 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -23.957 tors. eta vs tors. theta energy: -37.711 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: 8, replica: 5 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -307.729749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.729749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.729749 (E_RNA) where: Base-Base interactions energy: -149.652 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.000 local terms energy: -158.077782 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -38.753 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -35.473 tors. eta vs tors. theta energy: -3.325 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: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -213.550299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.550299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.550299 (E_RNA) where: Base-Base interactions energy: -83.994 where: short stacking energy: -65.609 Base-Backbone interact. energy: -0.453 local terms energy: -129.102909 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -33.433 flat angles C4'-P-C4' energy: -33.461 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -0.779 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: 10, replica: 7 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -249.147014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.147014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.147014 (E_RNA) where: Base-Base interactions energy: -112.267 where: short stacking energy: -81.937 Base-Backbone interact. energy: -1.679 local terms energy: -135.200681 where: bonds (distance) C4'-P energy: -27.595 bonds (distance) P-C4' energy: -41.048 flat angles C4'-P-C4' energy: -39.969 flat angles P-C4'-P energy: -27.853 tors. eta vs tors. theta energy: 1.264 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: 1, replica: 6 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -818.748488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.748488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.748488 (E_RNA) where: Base-Base interactions energy: -551.386 where: short stacking energy: -250.570 Base-Backbone interact. energy: -0.114 local terms energy: -267.248626 where: bonds (distance) C4'-P energy: -46.431 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -52.817 flat angles P-C4'-P energy: -41.478 tors. eta vs tors. theta energy: -74.944 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: 2 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -764.927651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.927651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.927651 (E_RNA) where: Base-Base interactions energy: -508.554 where: short stacking energy: -227.166 Base-Backbone interact. energy: -0.854 local terms energy: -255.519213 where: bonds (distance) C4'-P energy: -48.152 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -51.489 flat angles P-C4'-P energy: -37.281 tors. eta vs tors. theta energy: -68.987 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: 3, replica: 3 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -739.240379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.240379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.240379 (E_RNA) where: Base-Base interactions energy: -524.246 where: short stacking energy: -213.283 Base-Backbone interact. energy: -0.140 local terms energy: -214.854588 where: bonds (distance) C4'-P energy: -38.303 bonds (distance) P-C4' energy: -40.277 flat angles C4'-P-C4' energy: -45.964 flat angles P-C4'-P energy: -31.764 tors. eta vs tors. theta energy: -58.547 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: 4, replica: 10 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -679.771185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.771185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.771185 (E_RNA) where: Base-Base interactions energy: -460.376 where: short stacking energy: -209.213 Base-Backbone interact. energy: 2.302 local terms energy: -221.697679 where: bonds (distance) C4'-P energy: -37.436 bonds (distance) P-C4' energy: -46.857 flat angles C4'-P-C4' energy: -41.135 flat angles P-C4'-P energy: -32.521 tors. eta vs tors. theta energy: -63.748 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: 5, replica: 4 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -631.249918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.249918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.249918 (E_RNA) where: Base-Base interactions energy: -410.201 where: short stacking energy: -195.919 Base-Backbone interact. energy: -1.416 local terms energy: -219.633510 where: bonds (distance) C4'-P energy: -40.962 bonds (distance) P-C4' energy: -44.861 flat angles C4'-P-C4' energy: -47.840 flat angles P-C4'-P energy: -30.617 tors. eta vs tors. theta energy: -55.354 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: 6, replica: 9 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -625.632843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.632843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.632843 (E_RNA) where: Base-Base interactions energy: -426.631 where: short stacking energy: -180.443 Base-Backbone interact. energy: -0.882 local terms energy: -198.119666 where: bonds (distance) C4'-P energy: -40.059 bonds (distance) P-C4' energy: -41.814 flat angles C4'-P-C4' energy: -44.644 flat angles P-C4'-P energy: -23.329 tors. eta vs tors. theta energy: -48.273 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: 7, replica: 8 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -517.395118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.395118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.395118 (E_RNA) where: Base-Base interactions energy: -330.460 where: short stacking energy: -157.171 Base-Backbone interact. energy: -1.513 local terms energy: -185.421909 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -37.151 flat angles P-C4'-P energy: -34.991 tors. eta vs tors. theta energy: -32.602 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: 8, replica: 5 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -334.970380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.970380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.970380 (E_RNA) where: Base-Base interactions energy: -198.133 where: short stacking energy: -94.325 Base-Backbone interact. energy: -0.138 local terms energy: -136.700114 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -41.901 flat angles C4'-P-C4' energy: -23.284 flat angles P-C4'-P energy: -23.968 tors. eta vs tors. theta energy: -10.850 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -212.858165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.858165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.858165 (E_RNA) where: Base-Base interactions energy: -86.225 where: short stacking energy: -71.417 Base-Backbone interact. energy: -0.765 local terms energy: -125.867821 where: bonds (distance) C4'-P energy: -34.555 bonds (distance) P-C4' energy: -35.517 flat angles C4'-P-C4' energy: -34.985 flat angles P-C4'-P energy: -12.256 tors. eta vs tors. theta energy: -8.554 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: 10, replica: 7 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -197.839104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.839104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.839104 (E_RNA) where: Base-Base interactions energy: -69.804 where: short stacking energy: -64.432 Base-Backbone interact. energy: 0.483 local terms energy: -128.518608 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -39.939 flat angles C4'-P-C4' energy: -30.161 flat angles P-C4'-P energy: -21.695 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: 226 Temperature: 0.900000 Total energy: -815.936247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.936247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.936247 (E_RNA) where: Base-Base interactions energy: -555.370 where: short stacking energy: -253.365 Base-Backbone interact. energy: -0.387 local terms energy: -260.178828 where: bonds (distance) C4'-P energy: -47.006 bonds (distance) P-C4' energy: -48.512 flat angles C4'-P-C4' energy: -53.048 flat angles P-C4'-P energy: -37.481 tors. eta vs tors. theta energy: -74.132 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: 2, replica: 2 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -756.458159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.458159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.458159 (E_RNA) where: Base-Base interactions energy: -511.627 where: short stacking energy: -218.432 Base-Backbone interact. energy: -0.208 local terms energy: -244.623353 where: bonds (distance) C4'-P energy: -53.534 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -49.136 flat angles P-C4'-P energy: -29.393 tors. eta vs tors. theta energy: -66.559 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: 3, replica: 3 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -732.115852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.115852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.115852 (E_RNA) where: Base-Base interactions energy: -492.039 where: short stacking energy: -218.980 Base-Backbone interact. energy: 1.164 local terms energy: -241.241165 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -41.190 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -37.948 tors. eta vs tors. theta energy: -68.853 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: 4, replica: 10 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -697.787102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.787102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.787102 (E_RNA) where: Base-Base interactions energy: -469.388 where: short stacking energy: -205.572 Base-Backbone interact. energy: -0.157 local terms energy: -228.242878 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -43.654 flat angles C4'-P-C4' energy: -49.357 flat angles P-C4'-P energy: -37.947 tors. eta vs tors. theta energy: -57.863 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: 5, replica: 9 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -640.958753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.958753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.958753 (E_RNA) where: Base-Base interactions energy: -423.490 where: short stacking energy: -199.209 Base-Backbone interact. energy: 1.554 local terms energy: -219.022768 where: bonds (distance) C4'-P energy: -30.057 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -53.446 flat angles P-C4'-P energy: -34.945 tors. eta vs tors. theta energy: -58.524 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: 6, replica: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -614.151946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.151946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.151946 (E_RNA) where: Base-Base interactions energy: -401.290 where: short stacking energy: -165.851 Base-Backbone interact. energy: -0.079 local terms energy: -212.782084 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -27.967 tors. eta vs tors. theta energy: -55.695 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: 7, replica: 8 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -498.457075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.457075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.457075 (E_RNA) where: Base-Base interactions energy: -313.147 where: short stacking energy: -141.517 Base-Backbone interact. energy: 1.537 local terms energy: -186.847083 where: bonds (distance) C4'-P energy: -35.836 bonds (distance) P-C4' energy: -46.251 flat angles C4'-P-C4' energy: -36.347 flat angles P-C4'-P energy: -28.596 tors. eta vs tors. theta energy: -39.816 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: 8, replica: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -271.131359 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.131359 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.131359 (E_RNA) where: Base-Base interactions energy: -128.120 where: short stacking energy: -79.488 Base-Backbone interact. energy: 3.449 local terms energy: -146.461159 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -29.668 tors. eta vs tors. theta energy: 4.135 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: 1 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -213.508398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.508398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.508398 (E_RNA) where: Base-Base interactions energy: -87.288 where: short stacking energy: -84.212 Base-Backbone interact. energy: -1.107 local terms energy: -125.113129 where: bonds (distance) C4'-P energy: -33.937 bonds (distance) P-C4' energy: -34.602 flat angles C4'-P-C4' energy: -29.887 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -2.497 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: 10, replica: 7 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -221.447356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.447356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.447356 (E_RNA) where: Base-Base interactions energy: -88.149 where: short stacking energy: -86.333 Base-Backbone interact. energy: -1.648 local terms energy: -131.651020 where: bonds (distance) C4'-P energy: -32.623 bonds (distance) P-C4' energy: -36.291 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -21.781 tors. eta vs tors. theta energy: -4.089 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: 1, replica: 6 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -826.255460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.255460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.255460 (E_RNA) where: Base-Base interactions energy: -559.365 where: short stacking energy: -252.623 Base-Backbone interact. energy: 0.096 local terms energy: -266.987201 where: bonds (distance) C4'-P energy: -45.591 bonds (distance) P-C4' energy: -54.188 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -37.884 tors. eta vs tors. theta energy: -74.608 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: 2, replica: 3 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -756.401982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.401982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.401982 (E_RNA) where: Base-Base interactions energy: -514.989 where: short stacking energy: -226.830 Base-Backbone interact. energy: -0.291 local terms energy: -241.122510 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -34.817 tors. eta vs tors. theta energy: -71.058 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: 2 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -756.764111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.764111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.764111 (E_RNA) where: Base-Base interactions energy: -514.275 where: short stacking energy: -221.799 Base-Backbone interact. energy: -1.051 local terms energy: -241.438519 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -47.095 flat angles C4'-P-C4' energy: -49.737 flat angles P-C4'-P energy: -32.552 tors. eta vs tors. theta energy: -70.392 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: 4, replica: 10 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -703.246236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.246236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.246236 (E_RNA) where: Base-Base interactions energy: -486.731 where: short stacking energy: -209.504 Base-Backbone interact. energy: -0.638 local terms energy: -215.877344 where: bonds (distance) C4'-P energy: -41.875 bonds (distance) P-C4' energy: -40.043 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -56.645 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: 5, replica: 9 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -635.442529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.442529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.442529 (E_RNA) where: Base-Base interactions energy: -436.298 where: short stacking energy: -201.927 Base-Backbone interact. energy: -0.437 local terms energy: -198.707499 where: bonds (distance) C4'-P energy: -24.413 bonds (distance) P-C4' energy: -46.619 flat angles C4'-P-C4' energy: -49.147 flat angles P-C4'-P energy: -26.053 tors. eta vs tors. theta energy: -52.475 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -584.760860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.760860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.760860 (E_RNA) where: Base-Base interactions energy: -394.549 where: short stacking energy: -186.251 Base-Backbone interact. energy: 0.679 local terms energy: -190.891391 where: bonds (distance) C4'-P energy: -37.751 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -38.171 flat angles P-C4'-P energy: -28.350 tors. eta vs tors. theta energy: -42.341 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: 7, replica: 8 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -510.347738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.347738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.347738 (E_RNA) where: Base-Base interactions energy: -315.896 where: short stacking energy: -143.035 Base-Backbone interact. energy: -0.599 local terms energy: -193.852876 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -32.714 flat angles C4'-P-C4' energy: -48.099 flat angles P-C4'-P energy: -32.537 tors. eta vs tors. theta energy: -37.230 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: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -300.604419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.604419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.604419 (E_RNA) where: Base-Base interactions energy: -145.094 where: short stacking energy: -88.618 Base-Backbone interact. energy: 0.049 local terms energy: -155.558835 where: bonds (distance) C4'-P energy: -40.771 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -34.810 flat angles P-C4'-P energy: -26.677 tors. eta vs tors. theta energy: -16.311 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: 9, replica: 1 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -219.471166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.471166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.471166 (E_RNA) where: Base-Base interactions energy: -88.795 where: short stacking energy: -82.651 Base-Backbone interact. energy: 0.803 local terms energy: -131.479175 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -34.085 flat angles C4'-P-C4' energy: -37.026 flat angles P-C4'-P energy: -14.589 tors. eta vs tors. theta energy: -10.255 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: 7 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -215.955313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.955313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.955313 (E_RNA) where: Base-Base interactions energy: -88.353 where: short stacking energy: -82.184 Base-Backbone interact. energy: -0.543 local terms energy: -127.059049 where: bonds (distance) C4'-P energy: -36.820 bonds (distance) P-C4' energy: -26.252 flat angles C4'-P-C4' energy: -31.395 flat angles P-C4'-P energy: -23.594 tors. eta vs tors. theta energy: -8.998 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: 1, replica: 6 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -809.506852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.506852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.506852 (E_RNA) where: Base-Base interactions energy: -560.680 where: short stacking energy: -250.913 Base-Backbone interact. energy: -0.258 local terms energy: -248.568701 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -53.451 flat angles C4'-P-C4' energy: -48.252 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -68.683 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: 3 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -761.749029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.749029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.749029 (E_RNA) where: Base-Base interactions energy: -515.448 where: short stacking energy: -220.533 Base-Backbone interact. energy: -0.698 local terms energy: -245.603404 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -45.731 flat angles C4'-P-C4' energy: -52.833 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -68.127 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: 2 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -757.708828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.708828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.708828 (E_RNA) where: Base-Base interactions energy: -520.442 where: short stacking energy: -222.443 Base-Backbone interact. energy: -0.610 local terms energy: -236.657480 where: bonds (distance) C4'-P energy: -42.203 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -52.615 flat angles P-C4'-P energy: -34.272 tors. eta vs tors. theta energy: -64.212 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: 10 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -692.211191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.211191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.211191 (E_RNA) where: Base-Base interactions energy: -473.494 where: short stacking energy: -200.493 Base-Backbone interact. energy: -0.488 local terms energy: -218.229012 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -43.277 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -29.357 tors. eta vs tors. theta energy: -63.857 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: 5, replica: 9 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -649.547846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.547846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.547846 (E_RNA) where: Base-Base interactions energy: -435.913 where: short stacking energy: -199.156 Base-Backbone interact. energy: 0.169 local terms energy: -213.804579 where: bonds (distance) C4'-P energy: -45.548 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -50.555 flat angles P-C4'-P energy: -25.962 tors. eta vs tors. theta energy: -52.705 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: 4 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -588.224131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.224131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.224131 (E_RNA) where: Base-Base interactions energy: -387.289 where: short stacking energy: -173.821 Base-Backbone interact. energy: -0.676 local terms energy: -200.258537 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -44.081 flat angles C4'-P-C4' energy: -44.464 flat angles P-C4'-P energy: -19.957 tors. eta vs tors. theta energy: -45.763 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: 7, replica: 8 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -514.503528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.503528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.503528 (E_RNA) where: Base-Base interactions energy: -317.154 where: short stacking energy: -151.521 Base-Backbone interact. energy: -0.812 local terms energy: -196.538076 where: bonds (distance) C4'-P energy: -37.558 bonds (distance) P-C4' energy: -33.738 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -37.571 tors. eta vs tors. theta energy: -40.245 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -312.117676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.117676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.117676 (E_RNA) where: Base-Base interactions energy: -157.723 where: short stacking energy: -105.221 Base-Backbone interact. energy: -1.202 local terms energy: -153.193026 where: bonds (distance) C4'-P energy: -33.383 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -20.149 tors. eta vs tors. theta energy: -11.669 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: 9, replica: 7 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -208.541137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.541137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.541137 (E_RNA) where: Base-Base interactions energy: -67.399 where: short stacking energy: -61.848 Base-Backbone interact. energy: -1.722 local terms energy: -139.420589 where: bonds (distance) C4'-P energy: -28.447 bonds (distance) P-C4' energy: -41.771 flat angles C4'-P-C4' energy: -36.148 flat angles P-C4'-P energy: -19.755 tors. eta vs tors. theta energy: -13.299 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: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -197.965088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.965088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.965088 (E_RNA) where: Base-Base interactions energy: -85.686 where: short stacking energy: -70.297 Base-Backbone interact. energy: 0.876 local terms energy: -113.155182 where: bonds (distance) C4'-P energy: -41.849 bonds (distance) P-C4' energy: -35.138 flat angles C4'-P-C4' energy: -23.740 flat angles P-C4'-P energy: -17.506 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: 6 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -815.901808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.901808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.901808 (E_RNA) where: Base-Base interactions energy: -554.653 where: short stacking energy: -243.873 Base-Backbone interact. energy: -1.136 local terms energy: -260.112517 where: bonds (distance) C4'-P energy: -47.646 bonds (distance) P-C4' energy: -51.175 flat angles C4'-P-C4' energy: -54.891 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -74.125 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: 3 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -771.908980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.908980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.908980 (E_RNA) where: Base-Base interactions energy: -539.864 where: short stacking energy: -229.841 Base-Backbone interact. energy: -0.826 local terms energy: -231.218824 where: bonds (distance) C4'-P energy: -37.846 bonds (distance) P-C4' energy: -34.774 flat angles C4'-P-C4' energy: -54.327 flat angles P-C4'-P energy: -38.239 tors. eta vs tors. theta energy: -66.033 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: 2 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -758.410812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.410812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.410812 (E_RNA) where: Base-Base interactions energy: -513.894 where: short stacking energy: -221.046 Base-Backbone interact. energy: -2.591 local terms energy: -241.925624 where: bonds (distance) C4'-P energy: -49.244 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -45.754 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -70.898 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: 10 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -676.651449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.651449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.651449 (E_RNA) where: Base-Base interactions energy: -459.303 where: short stacking energy: -195.882 Base-Backbone interact. energy: -2.306 local terms energy: -215.042396 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -41.425 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -25.446 tors. eta vs tors. theta energy: -56.938 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: 5, replica: 9 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -646.474158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.474158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.474158 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -179.797 Base-Backbone interact. energy: -0.652 local terms energy: -213.348688 where: bonds (distance) C4'-P energy: -38.563 bonds (distance) P-C4' energy: -41.933 flat angles C4'-P-C4' energy: -49.047 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -52.252 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: 4 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -587.061992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.061992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.061992 (E_RNA) where: Base-Base interactions energy: -387.965 where: short stacking energy: -176.686 Base-Backbone interact. energy: 0.737 local terms energy: -199.833945 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -30.901 tors. eta vs tors. theta energy: -45.184 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: 8 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -475.643512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.643512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.643512 (E_RNA) where: Base-Base interactions energy: -294.145 where: short stacking energy: -138.869 Base-Backbone interact. energy: -1.161 local terms energy: -180.337627 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -33.293 flat angles C4'-P-C4' energy: -40.152 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -36.493 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -300.558884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.558884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.558884 (E_RNA) where: Base-Base interactions energy: -163.381 where: short stacking energy: -93.213 Base-Backbone interact. energy: -0.708 local terms energy: -136.469695 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -34.617 flat angles C4'-P-C4' energy: -30.424 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -11.075 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: 9, replica: 7 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -216.398149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.398149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.398149 (E_RNA) where: Base-Base interactions energy: -89.967 where: short stacking energy: -74.945 Base-Backbone interact. energy: -0.566 local terms energy: -125.865287 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -22.324 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: 4.479 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: 10, replica: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -204.325838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.325838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.325838 (E_RNA) where: Base-Base interactions energy: -100.409 where: short stacking energy: -70.170 Base-Backbone interact. energy: -0.914 local terms energy: -103.002597 where: bonds (distance) C4'-P energy: -33.065 bonds (distance) P-C4' energy: -31.324 flat angles C4'-P-C4' energy: -22.705 flat angles P-C4'-P energy: -12.271 tors. eta vs tors. theta energy: -3.639 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: 1, replica: 6 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -809.173060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.173060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.173060 (E_RNA) where: Base-Base interactions energy: -562.352 where: short stacking energy: -247.051 Base-Backbone interact. energy: -0.243 local terms energy: -246.577977 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -37.186 tors. eta vs tors. theta energy: -69.961 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: 2, replica: 3 ===================================== Write number: 230 Temperature: 0.950000 Total energy: -747.619798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.619798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.619798 (E_RNA) where: Base-Base interactions energy: -513.689 where: short stacking energy: -217.505 Base-Backbone interact. energy: -2.153 local terms energy: -231.777698 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -65.905 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: 3, replica: 2 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -740.651747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.651747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.651747 (E_RNA) where: Base-Base interactions energy: -500.396 where: short stacking energy: -222.469 Base-Backbone interact. energy: -1.253 local terms energy: -239.001917 where: bonds (distance) C4'-P energy: -39.820 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -35.044 tors. eta vs tors. theta energy: -67.438 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: 4, replica: 10 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -684.237650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.237650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.237650 (E_RNA) where: Base-Base interactions energy: -468.159 where: short stacking energy: -202.840 Base-Backbone interact. energy: -0.390 local terms energy: -215.689073 where: bonds (distance) C4'-P energy: -28.358 bonds (distance) P-C4' energy: -49.831 flat angles C4'-P-C4' energy: -42.532 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -62.928 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: 9 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -625.670270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.670270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.670270 (E_RNA) where: Base-Base interactions energy: -422.712 where: short stacking energy: -181.039 Base-Backbone interact. energy: -0.189 local terms energy: -202.769770 where: bonds (distance) C4'-P energy: -37.191 bonds (distance) P-C4' energy: -36.068 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -30.683 tors. eta vs tors. theta energy: -53.011 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: 4 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -584.806147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.806147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.806147 (E_RNA) where: Base-Base interactions energy: -383.296 where: short stacking energy: -165.706 Base-Backbone interact. energy: -0.865 local terms energy: -200.645628 where: bonds (distance) C4'-P energy: -44.951 bonds (distance) P-C4' energy: -36.787 flat angles C4'-P-C4' energy: -47.214 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -45.001 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: 7, replica: 8 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -489.022500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.022500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.022500 (E_RNA) where: Base-Base interactions energy: -313.470 where: short stacking energy: -143.151 Base-Backbone interact. energy: -0.343 local terms energy: -175.209827 where: bonds (distance) C4'-P energy: -44.558 bonds (distance) P-C4' energy: -38.052 flat angles C4'-P-C4' energy: -38.104 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -30.174 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -309.532396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.532396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.532396 (E_RNA) where: Base-Base interactions energy: -147.378 where: short stacking energy: -104.892 Base-Backbone interact. energy: 5.251 local terms energy: -167.405190 where: bonds (distance) C4'-P energy: -34.296 bonds (distance) P-C4' energy: -43.998 flat angles C4'-P-C4' energy: -50.404 flat angles P-C4'-P energy: -22.235 tors. eta vs tors. theta energy: -16.472 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: 1 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -223.354607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.354607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.354607 (E_RNA) where: Base-Base interactions energy: -96.265 where: short stacking energy: -77.839 Base-Backbone interact. energy: 0.060 local terms energy: -127.150249 where: bonds (distance) C4'-P energy: -25.728 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -28.448 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -3.213 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: 10, replica: 7 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -190.200761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.200761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.200761 (E_RNA) where: Base-Base interactions energy: -64.098 where: short stacking energy: -62.205 Base-Backbone interact. energy: -0.214 local terms energy: -125.888765 where: bonds (distance) C4'-P energy: -35.883 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -32.677 flat angles P-C4'-P energy: -19.498 tors. eta vs tors. theta energy: 2.870 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: 1, replica: 6 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -807.975640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.975640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.975640 (E_RNA) where: Base-Base interactions energy: -546.654 where: short stacking energy: -242.697 Base-Backbone interact. energy: -0.422 local terms energy: -260.898984 where: bonds (distance) C4'-P energy: -49.361 bonds (distance) P-C4' energy: -51.535 flat angles C4'-P-C4' energy: -51.663 flat angles P-C4'-P energy: -29.993 tors. eta vs tors. theta energy: -78.348 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: 2, replica: 3 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -753.455503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.455503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.455503 (E_RNA) where: Base-Base interactions energy: -506.400 where: short stacking energy: -221.588 Base-Backbone interact. energy: -1.055 local terms energy: -246.000668 where: bonds (distance) C4'-P energy: -46.646 bonds (distance) P-C4' energy: -45.108 flat angles C4'-P-C4' energy: -52.465 flat angles P-C4'-P energy: -38.576 tors. eta vs tors. theta energy: -63.206 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: 3, replica: 2 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -756.054018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.054018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.054018 (E_RNA) where: Base-Base interactions energy: -523.683 where: short stacking energy: -205.133 Base-Backbone interact. energy: -1.986 local terms energy: -230.384225 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -48.089 flat angles C4'-P-C4' energy: -44.850 flat angles P-C4'-P energy: -31.672 tors. eta vs tors. theta energy: -59.132 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: 4, replica: 10 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -679.333564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.333564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.333564 (E_RNA) where: Base-Base interactions energy: -455.355 where: short stacking energy: -195.446 Base-Backbone interact. energy: -1.071 local terms energy: -222.908090 where: bonds (distance) C4'-P energy: -34.611 bonds (distance) P-C4' energy: -46.121 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -36.291 tors. eta vs tors. theta energy: -63.000 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: 9 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -620.852084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.852084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.852084 (E_RNA) where: Base-Base interactions energy: -413.669 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.727 local terms energy: -206.456722 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -46.910 flat angles C4'-P-C4' energy: -47.603 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -49.009 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: 4 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -596.886457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.886457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.886457 (E_RNA) where: Base-Base interactions energy: -405.356 where: short stacking energy: -182.200 Base-Backbone interact. energy: 0.832 local terms energy: -192.361968 where: bonds (distance) C4'-P energy: -32.542 bonds (distance) P-C4' energy: -33.331 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -28.045 tors. eta vs tors. theta energy: -50.561 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: 7, replica: 8 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -509.591977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.591977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.591977 (E_RNA) where: Base-Base interactions energy: -321.520 where: short stacking energy: -148.029 Base-Backbone interact. energy: -0.265 local terms energy: -187.807389 where: bonds (distance) C4'-P energy: -37.397 bonds (distance) P-C4' energy: -40.013 flat angles C4'-P-C4' energy: -41.279 flat angles P-C4'-P energy: -26.587 tors. eta vs tors. theta energy: -42.532 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -303.843847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.843847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.843847 (E_RNA) where: Base-Base interactions energy: -165.516 where: short stacking energy: -98.663 Base-Backbone interact. energy: 0.317 local terms energy: -138.645549 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -30.778 flat angles P-C4'-P energy: -17.213 tors. eta vs tors. theta energy: -12.788 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: 9, replica: 1 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -224.110581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.110581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.110581 (E_RNA) where: Base-Base interactions energy: -70.637 where: short stacking energy: -59.986 Base-Backbone interact. energy: -0.614 local terms energy: -152.859434 where: bonds (distance) C4'-P energy: -49.589 bonds (distance) P-C4' energy: -40.688 flat angles C4'-P-C4' energy: -32.578 flat angles P-C4'-P energy: -24.971 tors. eta vs tors. theta energy: -5.034 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: 10, replica: 7 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -183.311498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.311498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.311498 (E_RNA) where: Base-Base interactions energy: -54.015 where: short stacking energy: -46.578 Base-Backbone interact. energy: -1.259 local terms energy: -128.037007 where: bonds (distance) C4'-P energy: -25.447 bonds (distance) P-C4' energy: -40.114 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -19.308 tors. eta vs tors. theta energy: 0.134 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: 1, replica: 6 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -814.466089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.466089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.466089 (E_RNA) where: Base-Base interactions energy: -547.342 where: short stacking energy: -246.801 Base-Backbone interact. energy: -0.257 local terms energy: -266.867829 where: bonds (distance) C4'-P energy: -50.246 bonds (distance) P-C4' energy: -54.122 flat angles C4'-P-C4' energy: -55.464 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -74.607 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: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -765.836316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.836316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.836316 (E_RNA) where: Base-Base interactions energy: -522.606 where: short stacking energy: -230.414 Base-Backbone interact. energy: -0.678 local terms energy: -242.551802 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -49.812 flat angles P-C4'-P energy: -33.299 tors. eta vs tors. theta energy: -68.231 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: 2 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -745.746718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.746718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.746718 (E_RNA) where: Base-Base interactions energy: -496.080 where: short stacking energy: -226.364 Base-Backbone interact. energy: -0.352 local terms energy: -249.314231 where: bonds (distance) C4'-P energy: -43.667 bonds (distance) P-C4' energy: -51.573 flat angles C4'-P-C4' energy: -53.231 flat angles P-C4'-P energy: -34.206 tors. eta vs tors. theta energy: -66.637 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: 4, replica: 10 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -704.680877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.680877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.680877 (E_RNA) where: Base-Base interactions energy: -471.139 where: short stacking energy: -231.074 Base-Backbone interact. energy: -0.563 local terms energy: -232.978577 where: bonds (distance) C4'-P energy: -42.342 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -48.789 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -66.997 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: 9 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -638.821453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.821453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.821453 (E_RNA) where: Base-Base interactions energy: -439.478 where: short stacking energy: -196.319 Base-Backbone interact. energy: -1.117 local terms energy: -198.226266 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -38.881 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -27.923 tors. eta vs tors. theta energy: -46.256 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: 6, replica: 4 ===================================== Write number: 232 Temperature: 1.150000 Total energy: -612.782759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.782759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.782759 (E_RNA) where: Base-Base interactions energy: -411.023 where: short stacking energy: -198.973 Base-Backbone interact. energy: -1.274 local terms energy: -200.485846 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -36.192 flat angles C4'-P-C4' energy: -46.288 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: -52.917 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: 8 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -511.109440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.109440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.109440 (E_RNA) where: Base-Base interactions energy: -314.242 where: short stacking energy: -160.625 Base-Backbone interact. energy: -0.244 local terms energy: -196.623472 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -40.745 flat angles C4'-P-C4' energy: -45.742 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -43.158 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: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -280.010100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.010100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.010100 (E_RNA) where: Base-Base interactions energy: -125.146 where: short stacking energy: -70.533 Base-Backbone interact. energy: -1.284 local terms energy: -153.580664 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -38.025 flat angles P-C4'-P energy: -32.677 tors. eta vs tors. theta energy: -6.402 Dist. restrs. and SS energy: 0.000 (S_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: 232 Temperature: 1.300000 Total energy: -243.788978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.788978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.788978 (E_RNA) where: Base-Base interactions energy: -112.838 where: short stacking energy: -97.289 Base-Backbone interact. energy: -0.367 local terms energy: -130.584087 where: bonds (distance) C4'-P energy: -37.633 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -30.448 flat angles P-C4'-P energy: -12.587 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: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -213.044849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.044849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.044849 (E_RNA) where: Base-Base interactions energy: -74.101 where: short stacking energy: -58.205 Base-Backbone interact. energy: 1.074 local terms energy: -140.017322 where: bonds (distance) C4'-P energy: -44.390 bonds (distance) P-C4' energy: -36.497 flat angles C4'-P-C4' energy: -40.746 flat angles P-C4'-P energy: -21.843 tors. eta vs tors. theta energy: 3.458 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: 1, replica: 6 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -808.020290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.020290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.020290 (E_RNA) where: Base-Base interactions energy: -548.364 where: short stacking energy: -239.029 Base-Backbone interact. energy: -0.034 local terms energy: -259.621448 where: bonds (distance) C4'-P energy: -48.622 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -51.910 flat angles P-C4'-P energy: -40.193 tors. eta vs tors. theta energy: -77.035 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: 2 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -749.890627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.890627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.890627 (E_RNA) where: Base-Base interactions energy: -514.452 where: short stacking energy: -221.741 Base-Backbone interact. energy: -0.700 local terms energy: -234.738246 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -45.064 flat angles C4'-P-C4' energy: -52.340 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -61.371 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: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -746.313171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.313171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.313171 (E_RNA) where: Base-Base interactions energy: -514.920 where: short stacking energy: -220.766 Base-Backbone interact. energy: -2.538 local terms energy: -228.855592 where: bonds (distance) C4'-P energy: -37.370 bonds (distance) P-C4' energy: -45.125 flat angles C4'-P-C4' energy: -50.377 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -64.183 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: 4, replica: 10 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -695.268799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.268799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.268799 (E_RNA) where: Base-Base interactions energy: -483.243 where: short stacking energy: -212.831 Base-Backbone interact. energy: -0.115 local terms energy: -211.910358 where: bonds (distance) C4'-P energy: -38.192 bonds (distance) P-C4' energy: -41.376 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -54.507 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: 9 ===================================== Write number: 233 Temperature: 1.100000 Total energy: -636.263062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.263062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.263062 (E_RNA) where: Base-Base interactions energy: -451.228 where: short stacking energy: -184.944 Base-Backbone interact. energy: -0.307 local terms energy: -184.728575 where: bonds (distance) C4'-P energy: -27.545 bonds (distance) P-C4' energy: -46.278 flat angles C4'-P-C4' energy: -38.743 flat angles P-C4'-P energy: -25.944 tors. eta vs tors. theta energy: -46.219 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: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -603.657705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.657705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.657705 (E_RNA) where: Base-Base interactions energy: -390.872 where: short stacking energy: -183.433 Base-Backbone interact. energy: -0.547 local terms energy: -212.239476 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -40.130 flat angles C4'-P-C4' energy: -46.357 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: -52.637 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: 8 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -500.956471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.956471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.956471 (E_RNA) where: Base-Base interactions energy: -332.234 where: short stacking energy: -163.113 Base-Backbone interact. energy: 1.743 local terms energy: -170.465483 where: bonds (distance) C4'-P energy: -25.041 bonds (distance) P-C4' energy: -38.909 flat angles C4'-P-C4' energy: -37.127 flat angles P-C4'-P energy: -31.748 tors. eta vs tors. theta energy: -37.640 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: 8, replica: 5 ===================================== Write number: 233 Temperature: 1.250000 Total energy: -312.843046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.843046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.843046 (E_RNA) where: Base-Base interactions energy: -157.381 where: short stacking energy: -91.974 Base-Backbone interact. energy: -0.111 local terms energy: -155.350964 where: bonds (distance) C4'-P energy: -43.557 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -40.199 flat angles P-C4'-P energy: -17.266 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: 9, replica: 7 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -206.375434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.375434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.375434 (E_RNA) where: Base-Base interactions energy: -83.748 where: short stacking energy: -51.005 Base-Backbone interact. energy: 0.941 local terms energy: -123.568269 where: bonds (distance) C4'-P energy: -41.243 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -9.528 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: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -198.794110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.794110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.794110 (E_RNA) where: Base-Base interactions energy: -72.523 where: short stacking energy: -71.204 Base-Backbone interact. energy: -0.370 local terms energy: -125.901319 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -31.354 flat angles P-C4'-P energy: -9.540 tors. eta vs tors. theta energy: 0.436 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: 6 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -814.024484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.024484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.024484 (E_RNA) where: Base-Base interactions energy: -549.669 where: short stacking energy: -243.929 Base-Backbone interact. energy: -0.557 local terms energy: -263.798042 where: bonds (distance) C4'-P energy: -52.224 bonds (distance) P-C4' energy: -48.243 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -36.701 tors. eta vs tors. theta energy: -77.798 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: 2, replica: 2 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -748.388461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.388461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.388461 (E_RNA) where: Base-Base interactions energy: -504.112 where: short stacking energy: -222.365 Base-Backbone interact. energy: -0.441 local terms energy: -243.835756 where: bonds (distance) C4'-P energy: -44.082 bonds (distance) P-C4' energy: -49.494 flat angles C4'-P-C4' energy: -44.119 flat angles P-C4'-P energy: -39.741 tors. eta vs tors. theta energy: -66.400 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: 3, replica: 10 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -717.055989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.055989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.055989 (E_RNA) where: Base-Base interactions energy: -467.630 where: short stacking energy: -222.020 Base-Backbone interact. energy: 0.960 local terms energy: -250.385952 where: bonds (distance) C4'-P energy: -47.300 bonds (distance) P-C4' energy: -48.809 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -66.398 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: 3 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -705.805640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.805640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.805640 (E_RNA) where: Base-Base interactions energy: -484.226 where: short stacking energy: -197.751 Base-Backbone interact. energy: -0.530 local terms energy: -221.049527 where: bonds (distance) C4'-P energy: -35.059 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -31.527 tors. eta vs tors. theta energy: -61.284 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: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -630.265010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.265010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.265010 (E_RNA) where: Base-Base interactions energy: -428.663 where: short stacking energy: -179.899 Base-Backbone interact. energy: -0.004 local terms energy: -201.598081 where: bonds (distance) C4'-P energy: -44.139 bonds (distance) P-C4' energy: -44.245 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -28.348 tors. eta vs tors. theta energy: -44.402 Dist. restrs. and SS energy: 0.000 (S_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: 234 Temperature: 1.150000 Total energy: -589.050442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.050442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.050442 (E_RNA) where: Base-Base interactions energy: -387.106 where: short stacking energy: -184.431 Base-Backbone interact. energy: -0.076 local terms energy: -201.868197 where: bonds (distance) C4'-P energy: -36.068 bonds (distance) P-C4' energy: -40.926 flat angles C4'-P-C4' energy: -44.367 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -53.982 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: 7, replica: 8 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -524.009082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.009082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.009082 (E_RNA) where: Base-Base interactions energy: -339.927 where: short stacking energy: -166.385 Base-Backbone interact. energy: -0.764 local terms energy: -183.318647 where: bonds (distance) C4'-P energy: -31.881 bonds (distance) P-C4' energy: -37.731 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -45.084 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: 8, replica: 5 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -317.278548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.278548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.278548 (E_RNA) where: Base-Base interactions energy: -169.449 where: short stacking energy: -105.346 Base-Backbone interact. energy: 0.662 local terms energy: -148.491642 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -29.377 flat angles C4'-P-C4' energy: -42.354 flat angles P-C4'-P energy: -24.286 tors. eta vs tors. theta energy: -16.319 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: 9, replica: 1 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -272.235561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.235561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.235561 (E_RNA) where: Base-Base interactions energy: -131.095 where: short stacking energy: -81.846 Base-Backbone interact. energy: -0.732 local terms energy: -140.408896 where: bonds (distance) C4'-P energy: -27.679 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -37.419 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -16.014 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: 7 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -197.802445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.802445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.802445 (E_RNA) where: Base-Base interactions energy: -65.869 where: short stacking energy: -51.478 Base-Backbone interact. energy: -0.952 local terms energy: -130.980655 where: bonds (distance) C4'-P energy: -26.864 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -35.778 flat angles P-C4'-P energy: -27.481 tors. eta vs tors. theta energy: 0.775 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: 1, replica: 6 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -809.221579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.221579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.221579 (E_RNA) where: Base-Base interactions energy: -552.772 where: short stacking energy: -238.031 Base-Backbone interact. energy: 0.112 local terms energy: -256.562213 where: bonds (distance) C4'-P energy: -49.294 bonds (distance) P-C4' energy: -40.545 flat angles C4'-P-C4' energy: -53.408 flat angles P-C4'-P energy: -32.914 tors. eta vs tors. theta energy: -80.401 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: 2, replica: 2 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -761.280593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.280593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.280593 (E_RNA) where: Base-Base interactions energy: -514.511 where: short stacking energy: -233.280 Base-Backbone interact. energy: -0.879 local terms energy: -245.890912 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -55.834 flat angles P-C4'-P energy: -38.157 tors. eta vs tors. theta energy: -68.862 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: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -719.541505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.541505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.541505 (E_RNA) where: Base-Base interactions energy: -480.676 where: short stacking energy: -213.773 Base-Backbone interact. energy: -0.565 local terms energy: -238.300339 where: bonds (distance) C4'-P energy: -47.703 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -50.094 flat angles P-C4'-P energy: -31.337 tors. eta vs tors. theta energy: -62.789 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: 4, replica: 3 ===================================== Write number: 235 Temperature: 1.050000 Total energy: -706.506886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.506886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.506886 (E_RNA) where: Base-Base interactions energy: -482.086 where: short stacking energy: -223.244 Base-Backbone interact. energy: -0.595 local terms energy: -223.826147 where: bonds (distance) C4'-P energy: -34.127 bonds (distance) P-C4' energy: -44.249 flat angles C4'-P-C4' energy: -47.379 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -66.711 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: 5, replica: 9 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -651.362718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.362718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.362718 (E_RNA) where: Base-Base interactions energy: -449.670 where: short stacking energy: -185.286 Base-Backbone interact. energy: 0.064 local terms energy: -201.757282 where: bonds (distance) C4'-P energy: -38.743 bonds (distance) P-C4' energy: -50.908 flat angles C4'-P-C4' energy: -47.657 flat angles P-C4'-P energy: -22.289 tors. eta vs tors. theta energy: -42.160 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: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -599.462403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.462403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.462403 (E_RNA) where: Base-Base interactions energy: -395.811 where: short stacking energy: -167.655 Base-Backbone interact. energy: -1.035 local terms energy: -202.615923 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -50.504 flat angles P-C4'-P energy: -26.467 tors. eta vs tors. theta energy: -46.301 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: 8 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -538.887658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.887658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.887658 (E_RNA) where: Base-Base interactions energy: -341.136 where: short stacking energy: -159.428 Base-Backbone interact. energy: 1.320 local terms energy: -199.072185 where: bonds (distance) C4'-P energy: -39.591 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -34.715 tors. eta vs tors. theta energy: -39.251 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: 1 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -288.466205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.466205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.466205 (E_RNA) where: Base-Base interactions energy: -142.522 where: short stacking energy: -87.537 Base-Backbone interact. energy: 0.468 local terms energy: -146.412725 where: bonds (distance) C4'-P energy: -42.223 bonds (distance) P-C4' energy: -41.939 flat angles C4'-P-C4' energy: -40.274 flat angles P-C4'-P energy: -16.058 tors. eta vs tors. theta energy: -5.919 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: 5 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -307.141708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.141708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.141708 (E_RNA) where: Base-Base interactions energy: -162.665 where: short stacking energy: -99.125 Base-Backbone interact. energy: 3.475 local terms energy: -147.951528 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -42.203 flat angles C4'-P-C4' energy: -36.321 flat angles P-C4'-P energy: -20.254 tors. eta vs tors. theta energy: -9.848 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: 7 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -198.695150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.695150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.695150 (E_RNA) where: Base-Base interactions energy: -77.173 where: short stacking energy: -66.134 Base-Backbone interact. energy: -1.456 local terms energy: -120.066174 where: bonds (distance) C4'-P energy: -27.081 bonds (distance) P-C4' energy: -37.021 flat angles C4'-P-C4' energy: -27.507 flat angles P-C4'-P energy: -24.405 tors. eta vs tors. theta energy: -4.051 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: 6 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -820.733778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.733778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.733778 (E_RNA) where: Base-Base interactions energy: -555.088 where: short stacking energy: -241.051 Base-Backbone interact. energy: -0.567 local terms energy: -265.079112 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -51.487 flat angles C4'-P-C4' energy: -51.727 flat angles P-C4'-P energy: -38.185 tors. eta vs tors. theta energy: -78.674 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: 2 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -760.783660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.783660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.783660 (E_RNA) where: Base-Base interactions energy: -522.692 where: short stacking energy: -224.114 Base-Backbone interact. energy: -0.287 local terms energy: -237.804946 where: bonds (distance) C4'-P energy: -38.806 bonds (distance) P-C4' energy: -49.408 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -37.382 tors. eta vs tors. theta energy: -62.400 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: 3, replica: 3 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -717.404312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.404312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.404312 (E_RNA) where: Base-Base interactions energy: -487.655 where: short stacking energy: -202.812 Base-Backbone interact. energy: -0.741 local terms energy: -229.008073 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -46.290 flat angles P-C4'-P energy: -37.823 tors. eta vs tors. theta energy: -56.843 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: 10 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -716.713405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.713405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.713405 (E_RNA) where: Base-Base interactions energy: -492.904 where: short stacking energy: -225.608 Base-Backbone interact. energy: -1.399 local terms energy: -222.410251 where: bonds (distance) C4'-P energy: -40.118 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -56.039 flat angles P-C4'-P energy: -20.639 tors. eta vs tors. theta energy: -65.193 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: 5, replica: 9 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -637.248463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.248463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.248463 (E_RNA) where: Base-Base interactions energy: -443.881 where: short stacking energy: -185.552 Base-Backbone interact. energy: -1.005 local terms energy: -192.362135 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -40.232 flat angles C4'-P-C4' energy: -37.556 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -46.482 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: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -587.210902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.210902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.210902 (E_RNA) where: Base-Base interactions energy: -386.901 where: short stacking energy: -181.452 Base-Backbone interact. energy: -0.039 local terms energy: -200.270900 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -43.927 flat angles C4'-P-C4' energy: -44.264 flat angles P-C4'-P energy: -22.586 tors. eta vs tors. theta energy: -48.997 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: 8 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -557.821482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.821482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.821482 (E_RNA) where: Base-Base interactions energy: -379.080 where: short stacking energy: -178.660 Base-Backbone interact. energy: 0.076 local terms energy: -178.818274 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -38.559 flat angles P-C4'-P energy: -17.728 tors. eta vs tors. theta energy: -50.629 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: 8, replica: 1 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -305.095716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.095716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.095716 (E_RNA) where: Base-Base interactions energy: -146.195 where: short stacking energy: -96.853 Base-Backbone interact. energy: -0.755 local terms energy: -158.145300 where: bonds (distance) C4'-P energy: -40.280 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -12.727 tors. eta vs tors. theta energy: -20.738 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: 9, replica: 5 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -266.955277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.955277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.955277 (E_RNA) where: Base-Base interactions energy: -130.499 where: short stacking energy: -76.930 Base-Backbone interact. energy: -0.893 local terms energy: -135.562843 where: bonds (distance) C4'-P energy: -29.921 bonds (distance) P-C4' energy: -44.533 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -23.406 tors. eta vs tors. theta energy: -6.842 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: 10, replica: 7 ===================================== Write number: 236 Temperature: 1.350000 Total energy: -206.493971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.493971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.493971 (E_RNA) where: Base-Base interactions energy: -72.906 where: short stacking energy: -72.237 Base-Backbone interact. energy: 5.076 local terms energy: -138.664306 where: bonds (distance) C4'-P energy: -30.535 bonds (distance) P-C4' energy: -43.859 flat angles C4'-P-C4' energy: -34.607 flat angles P-C4'-P energy: -25.260 tors. eta vs tors. theta energy: -4.403 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: 6 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -824.347573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.347573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.347573 (E_RNA) where: Base-Base interactions energy: -558.254 where: short stacking energy: -253.924 Base-Backbone interact. energy: -0.268 local terms energy: -265.826379 where: bonds (distance) C4'-P energy: -50.698 bonds (distance) P-C4' energy: -47.442 flat angles C4'-P-C4' energy: -56.123 flat angles P-C4'-P energy: -36.671 tors. eta vs tors. theta energy: -74.891 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: 3 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -740.163862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.163862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.163862 (E_RNA) where: Base-Base interactions energy: -491.110 where: short stacking energy: -209.035 Base-Backbone interact. energy: -1.544 local terms energy: -247.509845 where: bonds (distance) C4'-P energy: -50.362 bonds (distance) P-C4' energy: -49.455 flat angles C4'-P-C4' energy: -48.315 flat angles P-C4'-P energy: -37.726 tors. eta vs tors. theta energy: -61.651 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: 2 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -738.126001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.126001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.126001 (E_RNA) where: Base-Base interactions energy: -505.941 where: short stacking energy: -219.451 Base-Backbone interact. energy: -0.795 local terms energy: -231.390023 where: bonds (distance) C4'-P energy: -31.540 bonds (distance) P-C4' energy: -46.487 flat angles C4'-P-C4' energy: -54.344 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -67.483 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: 4, replica: 10 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -696.616727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.616727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.616727 (E_RNA) where: Base-Base interactions energy: -480.290 where: short stacking energy: -206.501 Base-Backbone interact. energy: -0.718 local terms energy: -215.608661 where: bonds (distance) C4'-P energy: -49.622 bonds (distance) P-C4' energy: -39.671 flat angles C4'-P-C4' energy: -43.892 flat angles P-C4'-P energy: -29.822 tors. eta vs tors. theta energy: -52.601 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: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -631.360105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.360105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.360105 (E_RNA) where: Base-Base interactions energy: -425.417 where: short stacking energy: -182.986 Base-Backbone interact. energy: -0.146 local terms energy: -205.796645 where: bonds (distance) C4'-P energy: -48.178 bonds (distance) P-C4' energy: -42.170 flat angles C4'-P-C4' energy: -43.794 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -45.195 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: 6, replica: 8 ===================================== Write number: 237 Temperature: 1.150000 Total energy: -598.455066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.455066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.455066 (E_RNA) where: Base-Base interactions energy: -394.812 where: short stacking energy: -188.987 Base-Backbone interact. energy: -0.919 local terms energy: -202.723709 where: bonds (distance) C4'-P energy: -43.349 bonds (distance) P-C4' energy: -41.051 flat angles C4'-P-C4' energy: -40.176 flat angles P-C4'-P energy: -28.003 tors. eta vs tors. theta energy: -50.145 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: 7, replica: 4 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -573.982534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.982534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.982534 (E_RNA) where: Base-Base interactions energy: -376.632 where: short stacking energy: -170.491 Base-Backbone interact. energy: 0.044 local terms energy: -197.394481 where: bonds (distance) C4'-P energy: -40.364 bonds (distance) P-C4' energy: -40.207 flat angles C4'-P-C4' energy: -39.638 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -46.135 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: 5 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -320.955252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.955252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.955252 (E_RNA) where: Base-Base interactions energy: -160.564 where: short stacking energy: -103.605 Base-Backbone interact. energy: -0.596 local terms energy: -159.794852 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -43.450 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -25.832 tors. eta vs tors. theta energy: -22.834 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: 1 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -250.008675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.008675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.008675 (E_RNA) where: Base-Base interactions energy: -112.248 where: short stacking energy: -77.229 Base-Backbone interact. energy: 1.504 local terms energy: -139.264738 where: bonds (distance) C4'-P energy: -48.915 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -36.986 flat angles P-C4'-P energy: -26.196 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: 10, replica: 7 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -199.452284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.452284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.452284 (E_RNA) where: Base-Base interactions energy: -71.035 where: short stacking energy: -56.742 Base-Backbone interact. energy: 7.472 local terms energy: -135.888561 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -34.173 flat angles P-C4'-P energy: -23.280 tors. eta vs tors. theta energy: 2.733 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: 1, replica: 6 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -841.269453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.269453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.269453 (E_RNA) where: Base-Base interactions energy: -584.361 where: short stacking energy: -255.142 Base-Backbone interact. energy: 0.116 local terms energy: -257.024513 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -43.836 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -34.760 tors. eta vs tors. theta energy: -78.681 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: 2, replica: 3 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -761.325319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.325319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.325319 (E_RNA) where: Base-Base interactions energy: -509.623 where: short stacking energy: -221.272 Base-Backbone interact. energy: -1.224 local terms energy: -250.478196 where: bonds (distance) C4'-P energy: -46.152 bonds (distance) P-C4' energy: -46.431 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -42.635 tors. eta vs tors. theta energy: -66.283 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: 2 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -764.068297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.068297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.068297 (E_RNA) where: Base-Base interactions energy: -519.341 where: short stacking energy: -234.652 Base-Backbone interact. energy: -0.370 local terms energy: -244.357645 where: bonds (distance) C4'-P energy: -40.653 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -55.273 flat angles P-C4'-P energy: -34.546 tors. eta vs tors. theta energy: -68.111 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: 4, replica: 10 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -699.706544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.706544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.706544 (E_RNA) where: Base-Base interactions energy: -469.632 where: short stacking energy: -209.775 Base-Backbone interact. energy: -0.268 local terms energy: -229.806458 where: bonds (distance) C4'-P energy: -38.777 bonds (distance) P-C4' energy: -42.848 flat angles C4'-P-C4' energy: -48.963 flat angles P-C4'-P energy: -34.187 tors. eta vs tors. theta energy: -65.032 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: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -632.707277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.707277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.707277 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -190.243 Base-Backbone interact. energy: 3.796 local terms energy: -206.046985 where: bonds (distance) C4'-P energy: -45.799 bonds (distance) P-C4' energy: -45.831 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -43.569 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: 8 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -602.872455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.872455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.872455 (E_RNA) where: Base-Base interactions energy: -385.346 where: short stacking energy: -174.174 Base-Backbone interact. energy: -0.645 local terms energy: -216.880595 where: bonds (distance) C4'-P energy: -35.563 bonds (distance) P-C4' energy: -46.200 flat angles C4'-P-C4' energy: -49.110 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -53.141 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: 7, replica: 4 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -552.160204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160204 (E_RNA) where: Base-Base interactions energy: -368.182 where: short stacking energy: -160.946 Base-Backbone interact. energy: -0.782 local terms energy: -183.196431 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -44.385 flat angles C4'-P-C4' energy: -43.130 flat angles P-C4'-P energy: -23.962 tors. eta vs tors. theta energy: -36.309 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: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -304.308808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.308808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.308808 (E_RNA) where: Base-Base interactions energy: -153.864 where: short stacking energy: -89.060 Base-Backbone interact. energy: -0.511 local terms energy: -149.934337 where: bonds (distance) C4'-P energy: -39.797 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -28.534 flat angles P-C4'-P energy: -35.132 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: 1 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -222.408741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.408741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.408741 (E_RNA) where: Base-Base interactions energy: -87.316 where: short stacking energy: -71.671 Base-Backbone interact. energy: 0.503 local terms energy: -135.595348 where: bonds (distance) C4'-P energy: -35.521 bonds (distance) P-C4' energy: -35.548 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -3.352 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: 10, replica: 7 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -198.351611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.351611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.351611 (E_RNA) where: Base-Base interactions energy: -63.625 where: short stacking energy: -57.066 Base-Backbone interact. energy: -0.312 local terms energy: -134.414689 where: bonds (distance) C4'-P energy: -37.361 bonds (distance) P-C4' energy: -32.105 flat angles C4'-P-C4' energy: -46.336 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: 4.241 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: 6 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -828.144113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.144113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.144113 (E_RNA) where: Base-Base interactions energy: -569.455 where: short stacking energy: -244.141 Base-Backbone interact. energy: -0.279 local terms energy: -258.409610 where: bonds (distance) C4'-P energy: -44.198 bonds (distance) P-C4' energy: -46.956 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -38.929 tors. eta vs tors. theta energy: -78.957 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: 2, replica: 2 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -770.868248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.868248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.868248 (E_RNA) where: Base-Base interactions energy: -533.383 where: short stacking energy: -229.192 Base-Backbone interact. energy: -0.488 local terms energy: -236.997325 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -43.767 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -32.762 tors. eta vs tors. theta energy: -63.150 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: 239 Temperature: 1.000000 Total energy: -759.221806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.221806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.221806 (E_RNA) where: Base-Base interactions energy: -507.955 where: short stacking energy: -224.552 Base-Backbone interact. energy: -0.376 local terms energy: -250.891021 where: bonds (distance) C4'-P energy: -43.273 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -52.239 flat angles P-C4'-P energy: -37.914 tors. eta vs tors. theta energy: -71.349 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: 4, replica: 10 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -697.112473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.112473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.112473 (E_RNA) where: Base-Base interactions energy: -458.239 where: short stacking energy: -208.547 Base-Backbone interact. energy: -0.195 local terms energy: -238.679235 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -32.993 tors. eta vs tors. theta energy: -67.270 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: 5, replica: 9 ===================================== Write number: 239 Temperature: 1.100000 Total energy: -612.821663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.821663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.821663 (E_RNA) where: Base-Base interactions energy: -413.217 where: short stacking energy: -178.273 Base-Backbone interact. energy: 0.386 local terms energy: -199.990556 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -40.465 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -29.948 tors. eta vs tors. theta energy: -38.211 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: 4 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -588.046899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.046899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.046899 (E_RNA) where: Base-Base interactions energy: -378.971 where: short stacking energy: -168.865 Base-Backbone interact. energy: -0.643 local terms energy: -208.432968 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -45.746 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -48.932 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: 8 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -526.875034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.875034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.875034 (E_RNA) where: Base-Base interactions energy: -338.642 where: short stacking energy: -139.120 Base-Backbone interact. energy: 1.235 local terms energy: -189.467783 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -44.920 flat angles P-C4'-P energy: -24.612 tors. eta vs tors. theta energy: -40.521 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: 8, replica: 5 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -287.305184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.305184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.305184 (E_RNA) where: Base-Base interactions energy: -145.834 where: short stacking energy: -88.363 Base-Backbone interact. energy: -0.959 local terms energy: -140.512780 where: bonds (distance) C4'-P energy: -27.580 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -31.710 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -15.825 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: 1 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -233.715294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.715294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.715294 (E_RNA) where: Base-Base interactions energy: -83.365 where: short stacking energy: -55.442 Base-Backbone interact. energy: -1.176 local terms energy: -149.174541 where: bonds (distance) C4'-P energy: -39.905 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -26.600 tors. eta vs tors. theta energy: -6.070 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: 7 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -218.495038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.495038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.495038 (E_RNA) where: Base-Base interactions energy: -82.950 where: short stacking energy: -70.829 Base-Backbone interact. energy: -0.037 local terms energy: -135.508280 where: bonds (distance) C4'-P energy: -34.648 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -32.010 flat angles P-C4'-P energy: -30.346 tors. eta vs tors. theta energy: -0.945 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: 1, replica: 6 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -818.141943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.141943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.141943 (E_RNA) where: Base-Base interactions energy: -561.682 where: short stacking energy: -258.680 Base-Backbone interact. energy: -0.101 local terms energy: -256.359403 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -50.672 flat angles C4'-P-C4' energy: -52.658 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -74.096 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: 2, replica: 2 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -759.219034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.219034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.219034 (E_RNA) where: Base-Base interactions energy: -518.675 where: short stacking energy: -219.971 Base-Backbone interact. energy: -0.902 local terms energy: -239.642883 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -43.857 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -31.627 tors. eta vs tors. theta energy: -67.131 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -753.177525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.177525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.177525 (E_RNA) where: Base-Base interactions energy: -512.781 where: short stacking energy: -218.333 Base-Backbone interact. energy: -0.927 local terms energy: -239.469631 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -50.525 flat angles P-C4'-P energy: -30.809 tors. eta vs tors. theta energy: -63.978 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: 4, replica: 10 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -702.370460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.370460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.370460 (E_RNA) where: Base-Base interactions energy: -486.913 where: short stacking energy: -219.339 Base-Backbone interact. energy: -0.570 local terms energy: -214.887992 where: bonds (distance) C4'-P energy: -46.324 bonds (distance) P-C4' energy: -34.890 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -24.917 tors. eta vs tors. theta energy: -65.140 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: 240 Temperature: 1.100000 Total energy: -610.070654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.070654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.070654 (E_RNA) where: Base-Base interactions energy: -401.632 where: short stacking energy: -199.290 Base-Backbone interact. energy: -1.522 local terms energy: -206.916054 where: bonds (distance) C4'-P energy: -47.995 bonds (distance) P-C4' energy: -38.851 flat angles C4'-P-C4' energy: -43.722 flat angles P-C4'-P energy: -23.183 tors. eta vs tors. theta energy: -53.165 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: 6, replica: 9 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -594.000842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.000842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.000842 (E_RNA) where: Base-Base interactions energy: -409.139 where: short stacking energy: -168.592 Base-Backbone interact. energy: 0.278 local terms energy: -185.139114 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -39.187 flat angles C4'-P-C4' energy: -45.338 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -35.517 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: 8 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -490.820764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.820764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.820764 (E_RNA) where: Base-Base interactions energy: -319.927 where: short stacking energy: -141.884 Base-Backbone interact. energy: -0.467 local terms energy: -170.427179 where: bonds (distance) C4'-P energy: -42.503 bonds (distance) P-C4' energy: -40.367 flat angles C4'-P-C4' energy: -35.433 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -24.490 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: 5 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -315.249437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.249437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.249437 (E_RNA) where: Base-Base interactions energy: -175.218 where: short stacking energy: -107.357 Base-Backbone interact. energy: 3.359 local terms energy: -143.390148 where: bonds (distance) C4'-P energy: -29.846 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -21.582 tors. eta vs tors. theta energy: -15.308 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: 9, replica: 1 ===================================== Write number: 240 Temperature: 1.300000 Total energy: -216.390948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.390948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.390948 (E_RNA) where: Base-Base interactions energy: -69.084 where: short stacking energy: -58.205 Base-Backbone interact. energy: 1.282 local terms energy: -148.589127 where: bonds (distance) C4'-P energy: -36.513 bonds (distance) P-C4' energy: -50.585 flat angles C4'-P-C4' energy: -36.697 flat angles P-C4'-P energy: -23.721 tors. eta vs tors. theta energy: -1.073 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: 10, replica: 7 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -220.757701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.757701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.757701 (E_RNA) where: Base-Base interactions energy: -75.356 where: short stacking energy: -59.553 Base-Backbone interact. energy: 0.639 local terms energy: -146.041382 where: bonds (distance) C4'-P energy: -35.616 bonds (distance) P-C4' energy: -41.557 flat angles C4'-P-C4' energy: -38.728 flat angles P-C4'-P energy: -29.262 tors. eta vs tors. theta energy: -0.878 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: 6 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -833.984863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.984863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.984863 (E_RNA) where: Base-Base interactions energy: -576.273 where: short stacking energy: -258.789 Base-Backbone interact. energy: -0.208 local terms energy: -257.504693 where: bonds (distance) C4'-P energy: -47.268 bonds (distance) P-C4' energy: -45.593 flat angles C4'-P-C4' energy: -54.848 flat angles P-C4'-P energy: -33.104 tors. eta vs tors. theta energy: -76.691 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: 2, replica: 2 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -761.807475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.807475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.807475 (E_RNA) where: Base-Base interactions energy: -518.370 where: short stacking energy: -222.324 Base-Backbone interact. energy: -1.154 local terms energy: -242.283268 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -51.063 flat angles P-C4'-P energy: -35.518 tors. eta vs tors. theta energy: -65.779 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: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -713.766312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.766312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.766312 (E_RNA) where: Base-Base interactions energy: -491.256 where: short stacking energy: -213.703 Base-Backbone interact. energy: -1.065 local terms energy: -221.445714 where: bonds (distance) C4'-P energy: -37.708 bonds (distance) P-C4' energy: -44.354 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -25.673 tors. eta vs tors. theta energy: -64.819 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: 4, replica: 10 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -698.186533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.186533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.186533 (E_RNA) where: Base-Base interactions energy: -470.123 where: short stacking energy: -211.895 Base-Backbone interact. energy: -0.133 local terms energy: -227.930918 where: bonds (distance) C4'-P energy: -39.274 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -53.761 flat angles P-C4'-P energy: -27.702 tors. eta vs tors. theta energy: -61.622 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: 5, replica: 4 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -619.655666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.655666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.655666 (E_RNA) where: Base-Base interactions energy: -411.797 where: short stacking energy: -176.905 Base-Backbone interact. energy: -0.779 local terms energy: -207.078769 where: bonds (distance) C4'-P energy: -40.105 bonds (distance) P-C4' energy: -37.639 flat angles C4'-P-C4' energy: -45.481 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -52.637 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: 6, replica: 9 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -607.334534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.334534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.334534 (E_RNA) where: Base-Base interactions energy: -420.564 where: short stacking energy: -174.194 Base-Backbone interact. energy: 0.568 local terms energy: -187.338791 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -36.694 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -30.978 tors. eta vs tors. theta energy: -43.958 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: 7, replica: 8 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -501.237801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.237801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.237801 (E_RNA) where: Base-Base interactions energy: -320.187 where: short stacking energy: -143.022 Base-Backbone interact. energy: -0.621 local terms energy: -180.429156 where: bonds (distance) C4'-P energy: -36.397 bonds (distance) P-C4' energy: -48.402 flat angles C4'-P-C4' energy: -42.823 flat angles P-C4'-P energy: -19.086 tors. eta vs tors. theta energy: -33.721 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -310.867182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.867182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.867182 (E_RNA) where: Base-Base interactions energy: -167.719 where: short stacking energy: -98.821 Base-Backbone interact. energy: -1.849 local terms energy: -141.298935 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -36.404 flat angles C4'-P-C4' energy: -36.712 flat angles P-C4'-P energy: -20.083 tors. eta vs tors. theta energy: -8.958 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: 1 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -216.333345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.333345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.333345 (E_RNA) where: Base-Base interactions energy: -78.262 where: short stacking energy: -64.634 Base-Backbone interact. energy: -0.176 local terms energy: -137.895351 where: bonds (distance) C4'-P energy: -38.337 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -39.883 flat angles P-C4'-P energy: -16.119 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: 10, replica: 7 ===================================== Write number: 241 Temperature: 1.350000 Total energy: -237.492247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.492247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.492247 (E_RNA) where: Base-Base interactions energy: -115.301 where: short stacking energy: -65.548 Base-Backbone interact. energy: -0.802 local terms energy: -121.390064 where: bonds (distance) C4'-P energy: -35.160 bonds (distance) P-C4' energy: -34.749 flat angles C4'-P-C4' energy: -24.225 flat angles P-C4'-P energy: -26.865 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: 6 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -811.370554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.370554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.370554 (E_RNA) where: Base-Base interactions energy: -549.955 where: short stacking energy: -248.799 Base-Backbone interact. energy: -0.334 local terms energy: -261.081412 where: bonds (distance) C4'-P energy: -49.058 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -58.211 flat angles P-C4'-P energy: -28.676 tors. eta vs tors. theta energy: -77.132 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: 2, replica: 2 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -760.656750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.656750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.656750 (E_RNA) where: Base-Base interactions energy: -520.783 where: short stacking energy: -239.871 Base-Backbone interact. energy: -1.054 local terms energy: -238.820078 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -53.501 flat angles P-C4'-P energy: -30.316 tors. eta vs tors. theta energy: -71.627 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: 242 Temperature: 1.000000 Total energy: -722.382903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.382903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.382903 (E_RNA) where: Base-Base interactions energy: -498.202 where: short stacking energy: -227.495 Base-Backbone interact. energy: -0.664 local terms energy: -223.516914 where: bonds (distance) C4'-P energy: -49.929 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -47.297 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -61.264 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: 4, replica: 10 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -707.507327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.507327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.507327 (E_RNA) where: Base-Base interactions energy: -479.988 where: short stacking energy: -219.545 Base-Backbone interact. energy: 0.274 local terms energy: -227.793418 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -34.016 tors. eta vs tors. theta energy: -63.788 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: 9 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -638.402856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.402856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.402856 (E_RNA) where: Base-Base interactions energy: -428.026 where: short stacking energy: -186.466 Base-Backbone interact. energy: -1.889 local terms energy: -208.487956 where: bonds (distance) C4'-P energy: -37.927 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -48.731 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: 6, replica: 4 ===================================== Write number: 242 Temperature: 1.150000 Total energy: -614.008477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.008477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.008477 (E_RNA) where: Base-Base interactions energy: -391.214 where: short stacking energy: -182.630 Base-Backbone interact. energy: -0.709 local terms energy: -222.085450 where: bonds (distance) C4'-P energy: -44.000 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -28.736 tors. eta vs tors. theta energy: -55.263 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: 7, replica: 8 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -469.169481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.169481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.169481 (E_RNA) where: Base-Base interactions energy: -288.816 where: short stacking energy: -128.462 Base-Backbone interact. energy: -1.145 local terms energy: -179.208214 where: bonds (distance) C4'-P energy: -45.740 bonds (distance) P-C4' energy: -39.701 flat angles C4'-P-C4' energy: -37.770 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -26.147 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -297.409766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.409766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.409766 (E_RNA) where: Base-Base interactions energy: -138.803 where: short stacking energy: -73.390 Base-Backbone interact. energy: -1.335 local terms energy: -157.271687 where: bonds (distance) C4'-P energy: -35.050 bonds (distance) P-C4' energy: -43.797 flat angles C4'-P-C4' energy: -43.382 flat angles P-C4'-P energy: -26.166 tors. eta vs tors. theta energy: -8.877 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: 9, replica: 7 ===================================== Write number: 242 Temperature: 1.300000 Total energy: -242.988217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.988217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.988217 (E_RNA) where: Base-Base interactions energy: -123.266 where: short stacking energy: -84.817 Base-Backbone interact. energy: -0.270 local terms energy: -119.452448 where: bonds (distance) C4'-P energy: -30.274 bonds (distance) P-C4' energy: -29.963 flat angles C4'-P-C4' energy: -40.427 flat angles P-C4'-P energy: -7.960 tors. eta vs tors. theta energy: -10.828 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: 242 Temperature: 1.350000 Total energy: -193.201140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.201140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.201140 (E_RNA) where: Base-Base interactions energy: -71.109 where: short stacking energy: -46.373 Base-Backbone interact. energy: -0.208 local terms energy: -121.884072 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -38.813 flat angles C4'-P-C4' energy: -23.078 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: 1.318 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: 1, replica: 6 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -817.326092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.326092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.326092 (E_RNA) where: Base-Base interactions energy: -559.251 where: short stacking energy: -239.427 Base-Backbone interact. energy: -0.668 local terms energy: -257.406624 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -75.353 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: 2, replica: 3 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -752.760931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.760931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.760931 (E_RNA) where: Base-Base interactions energy: -503.271 where: short stacking energy: -219.583 Base-Backbone interact. energy: -1.407 local terms energy: -248.082812 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -52.478 flat angles P-C4'-P energy: -35.890 tors. eta vs tors. theta energy: -69.768 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: 2 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -758.981282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.981282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.981282 (E_RNA) where: Base-Base interactions energy: -502.658 where: short stacking energy: -216.588 Base-Backbone interact. energy: -1.759 local terms energy: -254.564726 where: bonds (distance) C4'-P energy: -49.077 bonds (distance) P-C4' energy: -49.689 flat angles C4'-P-C4' energy: -54.582 flat angles P-C4'-P energy: -36.763 tors. eta vs tors. theta energy: -64.454 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: 4, replica: 10 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -716.421442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.421442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.421442 (E_RNA) where: Base-Base interactions energy: -482.003 where: short stacking energy: -220.916 Base-Backbone interact. energy: -0.185 local terms energy: -234.234020 where: bonds (distance) C4'-P energy: -35.626 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -52.938 flat angles P-C4'-P energy: -30.375 tors. eta vs tors. theta energy: -71.505 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: 9 ===================================== Write number: 243 Temperature: 1.100000 Total energy: -618.439054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.439054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.439054 (E_RNA) where: Base-Base interactions energy: -413.942 where: short stacking energy: -168.081 Base-Backbone interact. energy: -0.734 local terms energy: -203.762241 where: bonds (distance) C4'-P energy: -47.683 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -38.004 flat angles P-C4'-P energy: -36.819 tors. eta vs tors. theta energy: -41.471 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: 243 Temperature: 1.150000 Total energy: -578.078568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.078568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.078568 (E_RNA) where: Base-Base interactions energy: -392.714 where: short stacking energy: -162.283 Base-Backbone interact. energy: 0.257 local terms energy: -185.621132 where: bonds (distance) C4'-P energy: -41.018 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -41.614 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -40.565 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: 7, replica: 8 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -492.493842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.493842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.493842 (E_RNA) where: Base-Base interactions energy: -302.460 where: short stacking energy: -137.612 Base-Backbone interact. energy: -1.436 local terms energy: -188.597923 where: bonds (distance) C4'-P energy: -37.534 bonds (distance) P-C4' energy: -43.079 flat angles C4'-P-C4' energy: -38.396 flat angles P-C4'-P energy: -33.027 tors. eta vs tors. theta energy: -36.561 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -293.641389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.641389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.641389 (E_RNA) where: Base-Base interactions energy: -155.346 where: short stacking energy: -103.793 Base-Backbone interact. energy: -0.663 local terms energy: -137.632843 where: bonds (distance) C4'-P energy: -29.996 bonds (distance) P-C4' energy: -35.550 flat angles C4'-P-C4' energy: -37.491 flat angles P-C4'-P energy: -24.849 tors. eta vs tors. theta energy: -9.746 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: 7 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -274.180150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.180150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.180150 (E_RNA) where: Base-Base interactions energy: -132.704 where: short stacking energy: -83.691 Base-Backbone interact. energy: -0.709 local terms energy: -140.766434 where: bonds (distance) C4'-P energy: -31.098 bonds (distance) P-C4' energy: -42.931 flat angles C4'-P-C4' energy: -34.073 flat angles P-C4'-P energy: -20.005 tors. eta vs tors. theta energy: -12.659 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: 243 Temperature: 1.350000 Total energy: -188.323755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.323755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.323755 (E_RNA) where: Base-Base interactions energy: -76.036 where: short stacking energy: -59.116 Base-Backbone interact. energy: 0.501 local terms energy: -112.788196 where: bonds (distance) C4'-P energy: -30.426 bonds (distance) P-C4' energy: -41.269 flat angles C4'-P-C4' energy: -40.105 flat angles P-C4'-P energy: -8.064 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: 1, replica: 6 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -813.879323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.879323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.879323 (E_RNA) where: Base-Base interactions energy: -561.759 where: short stacking energy: -255.751 Base-Backbone interact. energy: 1.122 local terms energy: -253.241886 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -35.897 tors. eta vs tors. theta energy: -77.117 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: 2, replica: 3 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -752.062995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.062995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.062995 (E_RNA) where: Base-Base interactions energy: -506.653 where: short stacking energy: -215.386 Base-Backbone interact. energy: -0.733 local terms energy: -244.677403 where: bonds (distance) C4'-P energy: -51.673 bonds (distance) P-C4' energy: -45.713 flat angles C4'-P-C4' energy: -42.713 flat angles P-C4'-P energy: -37.697 tors. eta vs tors. theta energy: -66.882 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: 3, replica: 10 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -720.093050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.093050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.093050 (E_RNA) where: Base-Base interactions energy: -477.922 where: short stacking energy: -219.927 Base-Backbone interact. energy: 1.466 local terms energy: -243.636553 where: bonds (distance) C4'-P energy: -49.011 bonds (distance) P-C4' energy: -48.020 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -67.091 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: 4, replica: 2 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -748.301551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.301551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.301551 (E_RNA) where: Base-Base interactions energy: -505.580 where: short stacking energy: -216.558 Base-Backbone interact. energy: 0.446 local terms energy: -243.167284 where: bonds (distance) C4'-P energy: -50.477 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -52.176 flat angles P-C4'-P energy: -28.711 tors. eta vs tors. theta energy: -67.765 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: 9 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -612.838246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.838246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.838246 (E_RNA) where: Base-Base interactions energy: -414.411 where: short stacking energy: -179.025 Base-Backbone interact. energy: 3.449 local terms energy: -201.875947 where: bonds (distance) C4'-P energy: -44.337 bonds (distance) P-C4' energy: -39.662 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -26.307 tors. eta vs tors. theta energy: -39.914 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: 6, replica: 4 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -577.506617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.506617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.506617 (E_RNA) where: Base-Base interactions energy: -404.010 where: short stacking energy: -190.737 Base-Backbone interact. energy: -0.262 local terms energy: -173.234520 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -35.288 flat angles C4'-P-C4' energy: -38.663 flat angles P-C4'-P energy: -17.557 tors. eta vs tors. theta energy: -46.077 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: 8 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -492.014051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.014051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.014051 (E_RNA) where: Base-Base interactions energy: -316.245 where: short stacking energy: -142.030 Base-Backbone interact. energy: 0.156 local terms energy: -175.925388 where: bonds (distance) C4'-P energy: -34.843 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -39.321 flat angles P-C4'-P energy: -27.171 tors. eta vs tors. theta energy: -36.665 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: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -311.969345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.969345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.969345 (E_RNA) where: Base-Base interactions energy: -168.674 where: short stacking energy: -84.064 Base-Backbone interact. energy: 0.362 local terms energy: -143.657521 where: bonds (distance) C4'-P energy: -38.666 bonds (distance) P-C4' energy: -46.024 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -18.125 tors. eta vs tors. theta energy: -3.559 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: 9, replica: 7 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -302.790765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.790765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.790765 (E_RNA) where: Base-Base interactions energy: -174.474 where: short stacking energy: -87.040 Base-Backbone interact. energy: -0.940 local terms energy: -127.377435 where: bonds (distance) C4'-P energy: -35.766 bonds (distance) P-C4' energy: -32.414 flat angles C4'-P-C4' energy: -36.211 flat angles P-C4'-P energy: -23.397 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -197.904581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.904581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.904581 (E_RNA) where: Base-Base interactions energy: -67.610 where: short stacking energy: -42.209 Base-Backbone interact. energy: -0.730 local terms energy: -129.565145 where: bonds (distance) C4'-P energy: -35.782 bonds (distance) P-C4' energy: -36.252 flat angles C4'-P-C4' energy: -38.379 flat angles P-C4'-P energy: -22.833 tors. eta vs tors. theta energy: 3.681 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: 1, replica: 6 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -819.920874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.920874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.920874 (E_RNA) where: Base-Base interactions energy: -568.301 where: short stacking energy: -241.295 Base-Backbone interact. energy: -0.116 local terms energy: -251.503960 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -49.305 flat angles C4'-P-C4' energy: -43.634 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -79.298 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: 2, replica: 10 ===================================== Write number: 245 Temperature: 0.950000 Total energy: -750.577412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.577412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.577412 (E_RNA) where: Base-Base interactions energy: -502.482 where: short stacking energy: -240.024 Base-Backbone interact. energy: -0.221 local terms energy: -247.874500 where: bonds (distance) C4'-P energy: -41.168 bonds (distance) P-C4' energy: -50.307 flat angles C4'-P-C4' energy: -50.211 flat angles P-C4'-P energy: -32.021 tors. eta vs tors. theta energy: -74.167 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: 3, replica: 3 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -735.349643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.349643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.349643 (E_RNA) where: Base-Base interactions energy: -484.987 where: short stacking energy: -217.151 Base-Backbone interact. energy: -0.668 local terms energy: -249.693948 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -53.630 flat angles C4'-P-C4' energy: -48.044 flat angles P-C4'-P energy: -37.283 tors. eta vs tors. theta energy: -67.901 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: 2 ===================================== Write number: 245 Temperature: 1.050000 Total energy: -727.670195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.670195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.670195 (E_RNA) where: Base-Base interactions energy: -479.451 where: short stacking energy: -220.844 Base-Backbone interact. energy: 0.578 local terms energy: -248.796832 where: bonds (distance) C4'-P energy: -47.230 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -53.780 flat angles P-C4'-P energy: -34.225 tors. eta vs tors. theta energy: -66.009 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: 9 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -586.523346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.523346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.523346 (E_RNA) where: Base-Base interactions energy: -405.085 where: short stacking energy: -171.028 Base-Backbone interact. energy: -1.751 local terms energy: -179.687626 where: bonds (distance) C4'-P energy: -43.691 bonds (distance) P-C4' energy: -37.753 flat angles C4'-P-C4' energy: -35.168 flat angles P-C4'-P energy: -27.685 tors. eta vs tors. theta energy: -35.391 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: 6, replica: 4 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -567.954719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.954719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.954719 (E_RNA) where: Base-Base interactions energy: -376.576 where: short stacking energy: -173.977 Base-Backbone interact. energy: -0.628 local terms energy: -190.750532 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -37.979 flat angles C4'-P-C4' energy: -50.154 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -48.142 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: 7, replica: 8 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -447.885077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.885077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.885077 (E_RNA) where: Base-Base interactions energy: -268.588 where: short stacking energy: -118.803 Base-Backbone interact. energy: 1.013 local terms energy: -180.309990 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -41.859 flat angles C4'-P-C4' energy: -42.621 flat angles P-C4'-P energy: -25.000 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: 8, replica: 7 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -361.349007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.349007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.349007 (E_RNA) where: Base-Base interactions energy: -216.602 where: short stacking energy: -94.201 Base-Backbone interact. energy: 0.432 local terms energy: -145.178852 where: bonds (distance) C4'-P energy: -34.970 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -39.951 flat angles P-C4'-P energy: -11.368 tors. eta vs tors. theta energy: -14.049 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: 5 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -260.748314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.748314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.748314 (E_RNA) where: Base-Base interactions energy: -140.019 where: short stacking energy: -60.042 Base-Backbone interact. energy: -0.721 local terms energy: -120.009182 where: bonds (distance) C4'-P energy: -40.724 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -31.608 flat angles P-C4'-P energy: -19.719 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: 10, replica: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -207.343292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.343292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.343292 (E_RNA) where: Base-Base interactions energy: -72.827 where: short stacking energy: -59.845 Base-Backbone interact. energy: 0.151 local terms energy: -134.667035 where: bonds (distance) C4'-P energy: -39.894 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -35.492 flat angles P-C4'-P energy: -11.391 tors. eta vs tors. theta energy: -2.654 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: 1, replica: 6 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -836.723182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.723182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.723182 (E_RNA) where: Base-Base interactions energy: -567.658 where: short stacking energy: -256.889 Base-Backbone interact. energy: -0.304 local terms energy: -268.761101 where: bonds (distance) C4'-P energy: -41.252 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -51.576 flat angles P-C4'-P energy: -44.302 tors. eta vs tors. theta energy: -81.049 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -744.540572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.540572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.540572 (E_RNA) where: Base-Base interactions energy: -494.610 where: short stacking energy: -233.066 Base-Backbone interact. energy: -0.505 local terms energy: -249.425807 where: bonds (distance) C4'-P energy: -42.157 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -49.985 flat angles P-C4'-P energy: -36.621 tors. eta vs tors. theta energy: -74.591 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: 3 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -732.440105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.440105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.440105 (E_RNA) where: Base-Base interactions energy: -511.538 where: short stacking energy: -221.686 Base-Backbone interact. energy: -0.633 local terms energy: -220.268649 where: bonds (distance) C4'-P energy: -36.456 bonds (distance) P-C4' energy: -36.990 flat angles C4'-P-C4' energy: -49.268 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -67.743 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: 2 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -721.223978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.223978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.223978 (E_RNA) where: Base-Base interactions energy: -484.174 where: short stacking energy: -220.058 Base-Backbone interact. energy: -0.831 local terms energy: -236.219367 where: bonds (distance) C4'-P energy: -49.642 bonds (distance) P-C4' energy: -48.369 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -65.024 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: 4 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -597.996753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.996753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.996753 (E_RNA) where: Base-Base interactions energy: -392.311 where: short stacking energy: -190.812 Base-Backbone interact. energy: -0.581 local terms energy: -205.105597 where: bonds (distance) C4'-P energy: -43.767 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -41.587 flat angles P-C4'-P energy: -29.432 tors. eta vs tors. theta energy: -49.286 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: 6, replica: 9 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -594.627215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.627215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.627215 (E_RNA) where: Base-Base interactions energy: -396.755 where: short stacking energy: -165.395 Base-Backbone interact. energy: 0.058 local terms energy: -197.930021 where: bonds (distance) C4'-P energy: -41.251 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -27.060 tors. eta vs tors. theta energy: -39.149 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -397.047896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.047896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.047896 (E_RNA) where: Base-Base interactions energy: -227.811 where: short stacking energy: -99.350 Base-Backbone interact. energy: 0.591 local terms energy: -169.828537 where: bonds (distance) C4'-P energy: -47.404 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -13.330 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: 8, replica: 8 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -402.346006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.346006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.346006 (E_RNA) where: Base-Base interactions energy: -244.922 where: short stacking energy: -116.974 Base-Backbone interact. energy: -0.340 local terms energy: -157.083913 where: bonds (distance) C4'-P energy: -32.203 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -25.677 tors. eta vs tors. theta energy: -25.237 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: 9, replica: 5 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -294.799442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.799442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.799442 (E_RNA) where: Base-Base interactions energy: -155.467 where: short stacking energy: -101.346 Base-Backbone interact. energy: -0.430 local terms energy: -138.902928 where: bonds (distance) C4'-P energy: -47.566 bonds (distance) P-C4' energy: -34.484 flat angles C4'-P-C4' energy: -27.535 flat angles P-C4'-P energy: -15.170 tors. eta vs tors. theta energy: -14.147 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: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -241.892846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.892846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.892846 (E_RNA) where: Base-Base interactions energy: -107.070 where: short stacking energy: -70.416 Base-Backbone interact. energy: -0.206 local terms energy: -134.616326 where: bonds (distance) C4'-P energy: -44.455 bonds (distance) P-C4' energy: -40.292 flat angles C4'-P-C4' energy: -26.770 flat angles P-C4'-P energy: -25.346 tors. eta vs tors. theta energy: 2.246 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: 1, replica: 6 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -823.908194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.908194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.908194 (E_RNA) where: Base-Base interactions energy: -562.058 where: short stacking energy: -239.997 Base-Backbone interact. energy: 2.692 local terms energy: -264.541403 where: bonds (distance) C4'-P energy: -48.927 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -54.904 flat angles P-C4'-P energy: -37.881 tors. eta vs tors. theta energy: -77.427 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -736.065422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.065422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.065422 (E_RNA) where: Base-Base interactions energy: -501.123 where: short stacking energy: -219.321 Base-Backbone interact. energy: -0.294 local terms energy: -234.648154 where: bonds (distance) C4'-P energy: -48.172 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -64.445 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: 3 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -735.947313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.947313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.947313 (E_RNA) where: Base-Base interactions energy: -489.776 where: short stacking energy: -214.712 Base-Backbone interact. energy: -0.194 local terms energy: -245.977205 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -43.136 flat angles C4'-P-C4' energy: -50.765 flat angles P-C4'-P energy: -36.568 tors. eta vs tors. theta energy: -64.474 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: 4, replica: 2 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -736.004665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.004665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.004665 (E_RNA) where: Base-Base interactions energy: -504.564 where: short stacking energy: -215.572 Base-Backbone interact. energy: -0.911 local terms energy: -230.529638 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -53.379 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -58.667 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: 5, replica: 4 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -587.956045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.956045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.956045 (E_RNA) where: Base-Base interactions energy: -382.468 where: short stacking energy: -171.146 Base-Backbone interact. energy: -1.386 local terms energy: -204.101440 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -39.305 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -34.180 tors. eta vs tors. theta energy: -52.097 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: 9 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -580.332505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.332505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.332505 (E_RNA) where: Base-Base interactions energy: -399.405 where: short stacking energy: -163.620 Base-Backbone interact. energy: -1.266 local terms energy: -179.660796 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -39.076 flat angles C4'-P-C4' energy: -44.649 flat angles P-C4'-P energy: -19.064 tors. eta vs tors. theta energy: -35.303 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -414.974980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.974980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.974980 (E_RNA) where: Base-Base interactions energy: -240.965 where: short stacking energy: -114.153 Base-Backbone interact. energy: -0.777 local terms energy: -173.232920 where: bonds (distance) C4'-P energy: -43.871 bonds (distance) P-C4' energy: -35.812 flat angles C4'-P-C4' energy: -41.714 flat angles P-C4'-P energy: -28.028 tors. eta vs tors. theta energy: -23.809 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: 8, replica: 8 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -392.416617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.416617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.416617 (E_RNA) where: Base-Base interactions energy: -243.757 where: short stacking energy: -108.864 Base-Backbone interact. energy: 9.954 local terms energy: -158.613467 where: bonds (distance) C4'-P energy: -42.179 bonds (distance) P-C4' energy: -39.159 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -20.823 tors. eta vs tors. theta energy: -15.762 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: 9, replica: 5 ===================================== Write number: 247 Temperature: 1.300000 Total energy: -309.103973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.103973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.103973 (E_RNA) where: Base-Base interactions energy: -178.739 where: short stacking energy: -121.849 Base-Backbone interact. energy: 0.877 local terms energy: -131.241752 where: bonds (distance) C4'-P energy: -27.973 bonds (distance) P-C4' energy: -30.203 flat angles C4'-P-C4' energy: -34.789 flat angles P-C4'-P energy: -14.850 tors. eta vs tors. theta energy: -23.427 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: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -233.415278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.415278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.415278 (E_RNA) where: Base-Base interactions energy: -105.363 where: short stacking energy: -67.489 Base-Backbone interact. energy: 3.918 local terms energy: -131.970886 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -29.360 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -24.218 tors. eta vs tors. theta energy: -4.670 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: 1, replica: 6 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -820.968596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.968596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.968596 (E_RNA) where: Base-Base interactions energy: -569.001 where: short stacking energy: -248.388 Base-Backbone interact. energy: -0.309 local terms energy: -251.658827 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -44.184 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -31.093 tors. eta vs tors. theta energy: -79.193 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: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -725.810901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.810901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.810901 (E_RNA) where: Base-Base interactions energy: -488.268 where: short stacking energy: -216.840 Base-Backbone interact. energy: 0.321 local terms energy: -237.863875 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -39.721 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -37.245 tors. eta vs tors. theta energy: -65.683 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: 3, replica: 3 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -727.513388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.513388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.513388 (E_RNA) where: Base-Base interactions energy: -505.243 where: short stacking energy: -223.888 Base-Backbone interact. energy: -0.803 local terms energy: -221.468001 where: bonds (distance) C4'-P energy: -40.664 bonds (distance) P-C4' energy: -34.980 flat angles C4'-P-C4' energy: -52.408 flat angles P-C4'-P energy: -33.043 tors. eta vs tors. theta energy: -60.372 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: 2 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -713.514631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.514631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.514631 (E_RNA) where: Base-Base interactions energy: -480.251 where: short stacking energy: -220.161 Base-Backbone interact. energy: -0.214 local terms energy: -233.049028 where: bonds (distance) C4'-P energy: -40.478 bonds (distance) P-C4' energy: -44.069 flat angles C4'-P-C4' energy: -54.533 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -65.903 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: 5, replica: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -618.387563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.387563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.387563 (E_RNA) where: Base-Base interactions energy: -417.190 where: short stacking energy: -162.066 Base-Backbone interact. energy: -0.669 local terms energy: -200.527740 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -44.078 flat angles P-C4'-P energy: -29.603 tors. eta vs tors. theta energy: -37.320 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: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -585.037531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.037531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.037531 (E_RNA) where: Base-Base interactions energy: -386.909 where: short stacking energy: -165.728 Base-Backbone interact. energy: -1.004 local terms energy: -197.123674 where: bonds (distance) C4'-P energy: -31.483 bonds (distance) P-C4' energy: -40.220 flat angles C4'-P-C4' energy: -48.878 flat angles P-C4'-P energy: -30.438 tors. eta vs tors. theta energy: -46.104 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: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -400.765969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.765969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.765969 (E_RNA) where: Base-Base interactions energy: -252.712 where: short stacking energy: -119.962 Base-Backbone interact. energy: -2.443 local terms energy: -145.611354 where: bonds (distance) C4'-P energy: -36.843 bonds (distance) P-C4' energy: -44.679 flat angles C4'-P-C4' energy: -34.347 flat angles P-C4'-P energy: -18.072 tors. eta vs tors. theta energy: -11.669 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: 8, replica: 8 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -394.044524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.044524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.044524 (E_RNA) where: Base-Base interactions energy: -228.721 where: short stacking energy: -106.242 Base-Backbone interact. energy: -0.915 local terms energy: -164.408149 where: bonds (distance) C4'-P energy: -37.576 bonds (distance) P-C4' energy: -31.569 flat angles C4'-P-C4' energy: -34.168 flat angles P-C4'-P energy: -35.358 tors. eta vs tors. theta energy: -25.738 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: 9, replica: 5 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -287.229917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.229917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.229917 (E_RNA) where: Base-Base interactions energy: -129.860 where: short stacking energy: -84.751 Base-Backbone interact. energy: -0.522 local terms energy: -156.848734 where: bonds (distance) C4'-P energy: -35.531 bonds (distance) P-C4' energy: -43.414 flat angles C4'-P-C4' energy: -33.390 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -22.794 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: 1 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -202.638333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.638333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.638333 (E_RNA) where: Base-Base interactions energy: -67.450 where: short stacking energy: -67.450 Base-Backbone interact. energy: -0.896 local terms energy: -134.292687 where: bonds (distance) C4'-P energy: -26.269 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -34.217 flat angles P-C4'-P energy: -26.428 tors. eta vs tors. theta energy: -1.005 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: 1, replica: 6 ===================================== Write number: 249 Temperature: 0.900000 Total energy: -825.000474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.000474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.000474 (E_RNA) where: Base-Base interactions energy: -558.959 where: short stacking energy: -242.020 Base-Backbone interact. energy: 0.238 local terms energy: -266.279978 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -51.790 flat angles C4'-P-C4' energy: -54.757 flat angles P-C4'-P energy: -35.551 tors. eta vs tors. theta energy: -78.281 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: 3 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -724.482622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.482622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.482622 (E_RNA) where: Base-Base interactions energy: -488.415 where: short stacking energy: -212.914 Base-Backbone interact. energy: -2.552 local terms energy: -233.515696 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -36.116 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -38.121 tors. eta vs tors. theta energy: -60.260 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: 3, replica: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -731.114532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.114532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.114532 (E_RNA) where: Base-Base interactions energy: -489.405 where: short stacking energy: -231.750 Base-Backbone interact. energy: -0.112 local terms energy: -241.597996 where: bonds (distance) C4'-P energy: -44.372 bonds (distance) P-C4' energy: -45.045 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -30.580 tors. eta vs tors. theta energy: -71.660 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: 9 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -630.437722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.437722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.437722 (E_RNA) where: Base-Base interactions energy: -429.881 where: short stacking energy: -194.473 Base-Backbone interact. energy: -0.529 local terms energy: -200.027727 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -39.555 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -48.021 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: 5, replica: 2 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -700.818403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.818403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.818403 (E_RNA) where: Base-Base interactions energy: -487.994 where: short stacking energy: -213.461 Base-Backbone interact. energy: -0.181 local terms energy: -212.644149 where: bonds (distance) C4'-P energy: -33.189 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -45.330 flat angles P-C4'-P energy: -32.605 tors. eta vs tors. theta energy: -63.352 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: 6, replica: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -576.597544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.597544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.597544 (E_RNA) where: Base-Base interactions energy: -383.873 where: short stacking energy: -159.135 Base-Backbone interact. energy: -1.172 local terms energy: -191.552421 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -38.651 flat angles C4'-P-C4' energy: -43.728 flat angles P-C4'-P energy: -27.416 tors. eta vs tors. theta energy: -44.096 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: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -392.433934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.433934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.433934 (E_RNA) where: Base-Base interactions energy: -227.185 where: short stacking energy: -116.649 Base-Backbone interact. energy: -1.677 local terms energy: -163.571702 where: bonds (distance) C4'-P energy: -37.295 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -23.335 tors. eta vs tors. theta energy: -24.052 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: 8, replica: 8 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -409.784586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.784586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.784586 (E_RNA) where: Base-Base interactions energy: -245.480 where: short stacking energy: -105.602 Base-Backbone interact. energy: 0.199 local terms energy: -164.503933 where: bonds (distance) C4'-P energy: -31.125 bonds (distance) P-C4' energy: -44.806 flat angles C4'-P-C4' energy: -41.583 flat angles P-C4'-P energy: -22.887 tors. eta vs tors. theta energy: -24.104 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: 5 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -273.018722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.018722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.018722 (E_RNA) where: Base-Base interactions energy: -138.544 where: short stacking energy: -73.932 Base-Backbone interact. energy: -0.032 local terms energy: -134.442104 where: bonds (distance) C4'-P energy: -37.820 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -21.528 flat angles P-C4'-P energy: -27.798 tors. eta vs tors. theta energy: -7.659 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: 249 Temperature: 1.350000 Total energy: -191.645939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.645939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.645939 (E_RNA) where: Base-Base interactions energy: -64.876 where: short stacking energy: -56.639 Base-Backbone interact. energy: -0.906 local terms energy: -125.863817 where: bonds (distance) C4'-P energy: -36.967 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -34.547 flat angles P-C4'-P energy: -14.321 tors. eta vs tors. theta energy: 1.548 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: 6 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -818.056986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.056986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.056986 (E_RNA) where: Base-Base interactions energy: -561.593 where: short stacking energy: -248.163 Base-Backbone interact. energy: -0.304 local terms energy: -256.159963 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -41.467 flat angles C4'-P-C4' energy: -54.055 flat angles P-C4'-P energy: -34.826 tors. eta vs tors. theta energy: -79.797 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: 2, replica: 3 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -749.238409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.238409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.238409 (E_RNA) where: Base-Base interactions energy: -519.172 where: short stacking energy: -222.846 Base-Backbone interact. energy: 0.374 local terms energy: -230.440699 where: bonds (distance) C4'-P energy: -50.183 bonds (distance) P-C4' energy: -38.335 flat angles C4'-P-C4' energy: -49.067 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -63.175 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: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -730.562922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.562922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.562922 (E_RNA) where: Base-Base interactions energy: -491.353 where: short stacking energy: -224.585 Base-Backbone interact. energy: -0.094 local terms energy: -239.115036 where: bonds (distance) C4'-P energy: -45.813 bonds (distance) P-C4' energy: -45.510 flat angles C4'-P-C4' energy: -47.446 flat angles P-C4'-P energy: -30.139 tors. eta vs tors. theta energy: -70.206 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: 4, replica: 9 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -628.795701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.795701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.795701 (E_RNA) where: Base-Base interactions energy: -418.654 where: short stacking energy: -181.100 Base-Backbone interact. energy: -1.563 local terms energy: -208.578909 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -47.210 flat angles C4'-P-C4' energy: -46.884 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -47.249 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: 2 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -705.607644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.607644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.607644 (E_RNA) where: Base-Base interactions energy: -487.229 where: short stacking energy: -202.359 Base-Backbone interact. energy: -0.867 local terms energy: -217.511875 where: bonds (distance) C4'-P energy: -41.258 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -46.715 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -60.609 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: 250 Temperature: 1.150000 Total energy: -595.951379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.951379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.951379 (E_RNA) where: Base-Base interactions energy: -400.611 where: short stacking energy: -180.162 Base-Backbone interact. energy: 0.297 local terms energy: -195.637599 where: bonds (distance) C4'-P energy: -36.700 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -41.880 flat angles P-C4'-P energy: -22.021 tors. eta vs tors. theta energy: -54.365 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: 7, replica: 8 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -449.979914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.979914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.979914 (E_RNA) where: Base-Base interactions energy: -264.995 where: short stacking energy: -132.421 Base-Backbone interact. energy: -0.273 local terms energy: -184.712389 where: bonds (distance) C4'-P energy: -33.807 bonds (distance) P-C4' energy: -43.426 flat angles C4'-P-C4' energy: -43.217 flat angles P-C4'-P energy: -31.431 tors. eta vs tors. theta energy: -32.831 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: 7 ===================================== Write number: 250 Temperature: 1.250000 Total energy: -386.564629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.564629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.564629 (E_RNA) where: Base-Base interactions energy: -227.629 where: short stacking energy: -110.512 Base-Backbone interact. energy: 1.372 local terms energy: -160.306862 where: bonds (distance) C4'-P energy: -36.500 bonds (distance) P-C4' energy: -43.912 flat angles C4'-P-C4' energy: -43.712 flat angles P-C4'-P energy: -23.445 tors. eta vs tors. theta energy: -12.739 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: 1 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -255.040790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.040790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.040790 (E_RNA) where: Base-Base interactions energy: -112.831 where: short stacking energy: -89.118 Base-Backbone interact. energy: -0.549 local terms energy: -141.661408 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -36.549 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -20.385 tors. eta vs tors. theta energy: -6.074 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: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -254.342592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.342592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.342592 (E_RNA) where: Base-Base interactions energy: -110.733 where: short stacking energy: -60.238 Base-Backbone interact. energy: -0.808 local terms energy: -142.802014 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -37.148 flat angles C4'-P-C4' energy: -43.811 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -3.971 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: 1, replica: 6 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -826.903345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.903345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.903345 (E_RNA) where: Base-Base interactions energy: -572.522 where: short stacking energy: -254.735 Base-Backbone interact. energy: 0.393 local terms energy: -254.774016 where: bonds (distance) C4'-P energy: -48.301 bonds (distance) P-C4' energy: -41.245 flat angles C4'-P-C4' energy: -51.619 flat angles P-C4'-P energy: -40.596 tors. eta vs tors. theta energy: -73.013 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: 2, replica: 10 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -758.252249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.252249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.252249 (E_RNA) where: Base-Base interactions energy: -506.551 where: short stacking energy: -222.369 Base-Backbone interact. energy: -0.820 local terms energy: -250.880546 where: bonds (distance) C4'-P energy: -44.784 bonds (distance) P-C4' energy: -46.996 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -35.701 tors. eta vs tors. theta energy: -72.665 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: 3, replica: 3 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -732.558806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.558806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.558806 (E_RNA) where: Base-Base interactions energy: -503.311 where: short stacking energy: -222.905 Base-Backbone interact. energy: 0.329 local terms energy: -229.576165 where: bonds (distance) C4'-P energy: -43.293 bonds (distance) P-C4' energy: -45.378 flat angles C4'-P-C4' energy: -46.791 flat angles P-C4'-P energy: -31.237 tors. eta vs tors. theta energy: -62.877 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: 4, replica: 2 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -691.863835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.863835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.863835 (E_RNA) where: Base-Base interactions energy: -465.644 where: short stacking energy: -201.477 Base-Backbone interact. energy: -0.203 local terms energy: -226.017345 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -50.849 flat angles P-C4'-P energy: -25.277 tors. eta vs tors. theta energy: -60.107 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: 5, replica: 9 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -620.158935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.158935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.158935 (E_RNA) where: Base-Base interactions energy: -420.754 where: short stacking energy: -186.018 Base-Backbone interact. energy: -0.850 local terms energy: -198.554500 where: bonds (distance) C4'-P energy: -42.435 bonds (distance) P-C4' energy: -52.805 flat angles C4'-P-C4' energy: -37.393 flat angles P-C4'-P energy: -22.327 tors. eta vs tors. theta energy: -43.594 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -597.909203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.909203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.909203 (E_RNA) where: Base-Base interactions energy: -383.577 where: short stacking energy: -184.916 Base-Backbone interact. energy: -1.111 local terms energy: -213.221217 where: bonds (distance) C4'-P energy: -40.378 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -55.243 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: 7, replica: 8 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -418.383948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.383948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.383948 (E_RNA) where: Base-Base interactions energy: -262.525 where: short stacking energy: -131.137 Base-Backbone interact. energy: 0.762 local terms energy: -156.620109 where: bonds (distance) C4'-P energy: -28.918 bonds (distance) P-C4' energy: -41.017 flat angles C4'-P-C4' energy: -36.781 flat angles P-C4'-P energy: -17.316 tors. eta vs tors. theta energy: -32.587 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: 8, replica: 7 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -357.428914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.428914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.428914 (E_RNA) where: Base-Base interactions energy: -218.570 where: short stacking energy: -111.762 Base-Backbone interact. energy: -0.272 local terms energy: -138.587035 where: bonds (distance) C4'-P energy: -24.374 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -38.096 flat angles P-C4'-P energy: -20.774 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: 1 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -216.377111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.377111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.377111 (E_RNA) where: Base-Base interactions energy: -76.463 where: short stacking energy: -74.661 Base-Backbone interact. energy: -0.796 local terms energy: -139.117821 where: bonds (distance) C4'-P energy: -32.038 bonds (distance) P-C4' energy: -36.589 flat angles C4'-P-C4' energy: -43.563 flat angles P-C4'-P energy: -18.268 tors. eta vs tors. theta energy: -8.660 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: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -287.952173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.952173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.952173 (E_RNA) where: Base-Base interactions energy: -150.993 where: short stacking energy: -71.116 Base-Backbone interact. energy: -2.081 local terms energy: -134.878547 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -31.785 flat angles C4'-P-C4' energy: -40.851 flat angles P-C4'-P energy: -18.744 tors. eta vs tors. theta energy: -7.918 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: 6 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -835.204637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.204637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.204637 (E_RNA) where: Base-Base interactions energy: -570.653 where: short stacking energy: -246.413 Base-Backbone interact. energy: -0.142 local terms energy: -264.409563 where: bonds (distance) C4'-P energy: -52.196 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -53.419 flat angles P-C4'-P energy: -36.952 tors. eta vs tors. theta energy: -75.979 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: 2, replica: 10 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -745.672306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.672306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.672306 (E_RNA) where: Base-Base interactions energy: -502.146 where: short stacking energy: -232.231 Base-Backbone interact. energy: -0.828 local terms energy: -242.698257 where: bonds (distance) C4'-P energy: -41.807 bonds (distance) P-C4' energy: -46.385 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -36.576 tors. eta vs tors. theta energy: -69.219 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: 2 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -717.034649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.034649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.034649 (E_RNA) where: Base-Base interactions energy: -481.353 where: short stacking energy: -202.416 Base-Backbone interact. energy: -2.369 local terms energy: -233.312645 where: bonds (distance) C4'-P energy: -46.771 bonds (distance) P-C4' energy: -43.318 flat angles C4'-P-C4' energy: -55.594 flat angles P-C4'-P energy: -35.177 tors. eta vs tors. theta energy: -52.453 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: 3 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -697.814778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.814778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.814778 (E_RNA) where: Base-Base interactions energy: -489.264 where: short stacking energy: -201.427 Base-Backbone interact. energy: -0.852 local terms energy: -207.698387 where: bonds (distance) C4'-P energy: -39.541 bonds (distance) P-C4' energy: -36.556 flat angles C4'-P-C4' energy: -48.928 flat angles P-C4'-P energy: -24.775 tors. eta vs tors. theta energy: -57.899 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: 5, replica: 9 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -622.245114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.245114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.245114 (E_RNA) where: Base-Base interactions energy: -412.225 where: short stacking energy: -180.321 Base-Backbone interact. energy: 1.216 local terms energy: -211.235727 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -39.926 flat angles C4'-P-C4' energy: -46.632 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -48.197 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: 252 Temperature: 1.150000 Total energy: -594.459092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.459092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.459092 (E_RNA) where: Base-Base interactions energy: -402.889 where: short stacking energy: -161.725 Base-Backbone interact. energy: -1.223 local terms energy: -190.347788 where: bonds (distance) C4'-P energy: -34.876 bonds (distance) P-C4' energy: -41.806 flat angles C4'-P-C4' energy: -37.986 flat angles P-C4'-P energy: -30.837 tors. eta vs tors. theta energy: -44.843 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: 8 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -437.475121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.475121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.475121 (E_RNA) where: Base-Base interactions energy: -277.820 where: short stacking energy: -145.296 Base-Backbone interact. energy: -1.172 local terms energy: -158.483203 where: bonds (distance) C4'-P energy: -28.879 bonds (distance) P-C4' energy: -37.854 flat angles C4'-P-C4' energy: -34.756 flat angles P-C4'-P energy: -28.024 tors. eta vs tors. theta energy: -28.970 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: 8, replica: 7 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -301.603463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.603463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.603463 (E_RNA) where: Base-Base interactions energy: -160.714 where: short stacking energy: -84.998 Base-Backbone interact. energy: -1.231 local terms energy: -139.658529 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -42.765 flat angles C4'-P-C4' energy: -25.596 flat angles P-C4'-P energy: -25.535 tors. eta vs tors. theta energy: -7.193 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -295.013912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.013912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.013912 (E_RNA) where: Base-Base interactions energy: -156.339 where: short stacking energy: -97.029 Base-Backbone interact. energy: -0.023 local terms energy: -138.651413 where: bonds (distance) C4'-P energy: -36.076 bonds (distance) P-C4' energy: -27.797 flat angles C4'-P-C4' energy: -42.975 flat angles P-C4'-P energy: -19.955 tors. eta vs tors. theta energy: -11.848 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: 1 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -195.652480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.652480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.652480 (E_RNA) where: Base-Base interactions energy: -72.979 where: short stacking energy: -55.313 Base-Backbone interact. energy: 1.365 local terms energy: -124.038628 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -40.155 flat angles C4'-P-C4' energy: -38.443 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: 12.042 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: 1, replica: 6 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -825.555015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.555015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.555015 (E_RNA) where: Base-Base interactions energy: -564.458 where: short stacking energy: -250.402 Base-Backbone interact. energy: -0.023 local terms energy: -261.073452 where: bonds (distance) C4'-P energy: -51.971 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -54.396 flat angles P-C4'-P energy: -30.739 tors. eta vs tors. theta energy: -73.991 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: 2 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -744.247619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.247619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.247619 (E_RNA) where: Base-Base interactions energy: -508.203 where: short stacking energy: -228.341 Base-Backbone interact. energy: -0.947 local terms energy: -235.098230 where: bonds (distance) C4'-P energy: -45.685 bonds (distance) P-C4' energy: -43.936 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -34.009 tors. eta vs tors. theta energy: -65.605 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -734.672283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.672283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.672283 (E_RNA) where: Base-Base interactions energy: -496.707 where: short stacking energy: -229.699 Base-Backbone interact. energy: -0.113 local terms energy: -237.852311 where: bonds (distance) C4'-P energy: -48.751 bonds (distance) P-C4' energy: -44.281 flat angles C4'-P-C4' energy: -51.657 flat angles P-C4'-P energy: -20.464 tors. eta vs tors. theta energy: -72.698 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: 4, replica: 3 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -704.897032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.897032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.897032 (E_RNA) where: Base-Base interactions energy: -491.163 where: short stacking energy: -207.586 Base-Backbone interact. energy: -0.674 local terms energy: -213.059980 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -51.875 flat angles C4'-P-C4' energy: -46.328 flat angles P-C4'-P energy: -25.955 tors. eta vs tors. theta energy: -57.838 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -626.009104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.009104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.009104 (E_RNA) where: Base-Base interactions energy: -428.879 where: short stacking energy: -171.320 Base-Backbone interact. energy: -1.320 local terms energy: -195.810256 where: bonds (distance) C4'-P energy: -41.694 bonds (distance) P-C4' energy: -39.691 flat angles C4'-P-C4' energy: -42.110 flat angles P-C4'-P energy: -23.719 tors. eta vs tors. theta energy: -48.596 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: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -607.973465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.973465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.973465 (E_RNA) where: Base-Base interactions energy: -404.244 where: short stacking energy: -186.386 Base-Backbone interact. energy: -1.038 local terms energy: -202.691356 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -37.823 flat angles C4'-P-C4' energy: -41.407 flat angles P-C4'-P energy: -32.231 tors. eta vs tors. theta energy: -49.829 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: 7, replica: 8 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -457.850407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.850407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.850407 (E_RNA) where: Base-Base interactions energy: -289.844 where: short stacking energy: -152.609 Base-Backbone interact. energy: 0.939 local terms energy: -168.945942 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -40.162 flat angles C4'-P-C4' energy: -38.056 flat angles P-C4'-P energy: -26.805 tors. eta vs tors. theta energy: -32.305 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: 8, replica: 7 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -354.841861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.841861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.841861 (E_RNA) where: Base-Base interactions energy: -197.940 where: short stacking energy: -93.968 Base-Backbone interact. energy: 0.684 local terms energy: -157.585865 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -38.995 flat angles P-C4'-P energy: -21.718 tors. eta vs tors. theta energy: -17.724 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: 9, replica: 5 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -267.307808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.307808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.307808 (E_RNA) where: Base-Base interactions energy: -133.750 where: short stacking energy: -77.588 Base-Backbone interact. energy: -0.680 local terms energy: -132.877880 where: bonds (distance) C4'-P energy: -28.054 bonds (distance) P-C4' energy: -43.202 flat angles C4'-P-C4' energy: -34.761 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -0.967 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: 10, replica: 1 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -194.373992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.373992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.373992 (E_RNA) where: Base-Base interactions energy: -70.906 where: short stacking energy: -58.253 Base-Backbone interact. energy: -0.544 local terms energy: -122.924538 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -42.180 flat angles P-C4'-P energy: -10.906 tors. eta vs tors. theta energy: 3.395 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: 1, replica: 6 ===================================== Write number: 254 Temperature: 0.900000 Total energy: -829.790744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.790744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.790744 (E_RNA) where: Base-Base interactions energy: -573.002 where: short stacking energy: -259.580 Base-Backbone interact. energy: -0.749 local terms energy: -256.039500 where: bonds (distance) C4'-P energy: -46.557 bonds (distance) P-C4' energy: -46.424 flat angles C4'-P-C4' energy: -53.645 flat angles P-C4'-P energy: -33.540 tors. eta vs tors. theta energy: -75.873 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: 2, replica: 2 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -771.180898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.180898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.180898 (E_RNA) where: Base-Base interactions energy: -518.292 where: short stacking energy: -215.367 Base-Backbone interact. energy: -1.375 local terms energy: -251.514270 where: bonds (distance) C4'-P energy: -45.859 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -51.864 flat angles P-C4'-P energy: -40.005 tors. eta vs tors. theta energy: -67.402 Dist. restrs. and SS energy: 0.000 (S_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: 254 Temperature: 1.000000 Total energy: -735.718257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.718257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.718257 (E_RNA) where: Base-Base interactions energy: -510.702 where: short stacking energy: -227.501 Base-Backbone interact. energy: -0.224 local terms energy: -224.792352 where: bonds (distance) C4'-P energy: -34.911 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -49.282 flat angles P-C4'-P energy: -33.913 tors. eta vs tors. theta energy: -63.052 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: 3 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -733.700960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.700960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.700960 (E_RNA) where: Base-Base interactions energy: -491.761 where: short stacking energy: -211.826 Base-Backbone interact. energy: 0.664 local terms energy: -242.604170 where: bonds (distance) C4'-P energy: -44.035 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -47.300 flat angles P-C4'-P energy: -39.030 tors. eta vs tors. theta energy: -68.220 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: 5, replica: 4 ===================================== Write number: 254 Temperature: 1.100000 Total energy: -626.216054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.216054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.216054 (E_RNA) where: Base-Base interactions energy: -411.200 where: short stacking energy: -193.699 Base-Backbone interact. energy: -1.920 local terms energy: -213.095638 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -32.821 tors. eta vs tors. theta energy: -53.387 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: 6, replica: 9 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -618.596414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.596414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.596414 (E_RNA) where: Base-Base interactions energy: -416.213 where: short stacking energy: -189.585 Base-Backbone interact. energy: -3.113 local terms energy: -199.270108 where: bonds (distance) C4'-P energy: -35.364 bonds (distance) P-C4' energy: -44.461 flat angles C4'-P-C4' energy: -44.923 flat angles P-C4'-P energy: -22.803 tors. eta vs tors. theta energy: -51.719 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: 8 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -437.790305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.790305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.790305 (E_RNA) where: Base-Base interactions energy: -271.285 where: short stacking energy: -125.897 Base-Backbone interact. energy: -1.403 local terms energy: -165.102515 where: bonds (distance) C4'-P energy: -36.184 bonds (distance) P-C4' energy: -42.056 flat angles C4'-P-C4' energy: -42.838 flat angles P-C4'-P energy: -21.736 tors. eta vs tors. theta energy: -22.288 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: 8, replica: 7 ===================================== Write number: 254 Temperature: 1.250000 Total energy: -351.765981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.765981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.765981 (E_RNA) where: Base-Base interactions energy: -197.243 where: short stacking energy: -112.692 Base-Backbone interact. energy: -0.521 local terms energy: -154.001593 where: bonds (distance) C4'-P energy: -38.992 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -31.822 flat angles P-C4'-P energy: -34.284 tors. eta vs tors. theta energy: -12.884 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: 9, replica: 5 ===================================== Write number: 254 Temperature: 1.300000 Total energy: -287.870883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.870883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.870883 (E_RNA) where: Base-Base interactions energy: -120.328 where: short stacking energy: -60.704 Base-Backbone interact. energy: -1.476 local terms energy: -166.066328 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -45.055 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -3.269 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: 254 Temperature: 1.350000 Total energy: -196.688963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.688963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.688963 (E_RNA) where: Base-Base interactions energy: -75.709 where: short stacking energy: -58.507 Base-Backbone interact. energy: -0.695 local terms energy: -120.285394 where: bonds (distance) C4'-P energy: -27.060 bonds (distance) P-C4' energy: -35.936 flat angles C4'-P-C4' energy: -38.813 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: 2.564 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: 6 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -824.150558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.150558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.150558 (E_RNA) where: Base-Base interactions energy: -575.518 where: short stacking energy: -258.401 Base-Backbone interact. energy: -0.535 local terms energy: -248.097843 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -42.121 flat angles C4'-P-C4' energy: -52.647 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -75.584 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: 2, replica: 2 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -775.110321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.110321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.110321 (E_RNA) where: Base-Base interactions energy: -535.448 where: short stacking energy: -233.143 Base-Backbone interact. energy: -1.294 local terms energy: -238.367876 where: bonds (distance) C4'-P energy: -43.646 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -47.096 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -66.122 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: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -730.257724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.257724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.257724 (E_RNA) where: Base-Base interactions energy: -493.580 where: short stacking energy: -210.660 Base-Backbone interact. energy: -1.272 local terms energy: -235.405663 where: bonds (distance) C4'-P energy: -49.739 bonds (distance) P-C4' energy: -48.668 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -34.328 tors. eta vs tors. theta energy: -59.954 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: 4, replica: 3 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -736.346288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.346288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.346288 (E_RNA) where: Base-Base interactions energy: -512.144 where: short stacking energy: -219.802 Base-Backbone interact. energy: -0.424 local terms energy: -223.777887 where: bonds (distance) C4'-P energy: -39.766 bonds (distance) P-C4' energy: -43.501 flat angles C4'-P-C4' energy: -44.259 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -63.464 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: 5, replica: 4 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -613.664700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.664700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.664700 (E_RNA) where: Base-Base interactions energy: -404.474 where: short stacking energy: -162.377 Base-Backbone interact. energy: 0.011 local terms energy: -209.201520 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -47.638 flat angles P-C4'-P energy: -33.927 tors. eta vs tors. theta energy: -47.520 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: 6, replica: 9 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -606.918537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.918537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.918537 (E_RNA) where: Base-Base interactions energy: -435.382 where: short stacking energy: -175.845 Base-Backbone interact. energy: -0.553 local terms energy: -170.983979 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -39.544 flat angles C4'-P-C4' energy: -31.439 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -36.799 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: 7, replica: 8 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -435.898017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.898017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.898017 (E_RNA) where: Base-Base interactions energy: -250.436 where: short stacking energy: -121.606 Base-Backbone interact. energy: -1.876 local terms energy: -183.586013 where: bonds (distance) C4'-P energy: -48.551 bonds (distance) P-C4' energy: -36.213 flat angles C4'-P-C4' energy: -40.249 flat angles P-C4'-P energy: -36.502 tors. eta vs tors. theta energy: -22.072 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: 7 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -394.513512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.513512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.513512 (E_RNA) where: Base-Base interactions energy: -235.906 where: short stacking energy: -117.787 Base-Backbone interact. energy: -0.730 local terms energy: -157.877612 where: bonds (distance) C4'-P energy: -39.555 bonds (distance) P-C4' energy: -39.200 flat angles C4'-P-C4' energy: -37.560 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -23.506 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: 9, replica: 5 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -308.950987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.950987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.950987 (E_RNA) where: Base-Base interactions energy: -150.386 where: short stacking energy: -105.745 Base-Backbone interact. energy: -0.933 local terms energy: -157.631978 where: bonds (distance) C4'-P energy: -33.963 bonds (distance) P-C4' energy: -45.464 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -18.867 tors. eta vs tors. theta energy: -18.371 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: 10, replica: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -200.181948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.181948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.181948 (E_RNA) where: Base-Base interactions energy: -80.460 where: short stacking energy: -62.065 Base-Backbone interact. energy: -0.673 local terms energy: -119.048878 where: bonds (distance) C4'-P energy: -29.803 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -13.797 tors. eta vs tors. theta energy: -8.088 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: 1, replica: 2 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -771.759630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.759630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.759630 (E_RNA) where: Base-Base interactions energy: -527.056 where: short stacking energy: -220.977 Base-Backbone interact. energy: 0.364 local terms energy: -245.066868 where: bonds (distance) C4'-P energy: -49.450 bonds (distance) P-C4' energy: -44.962 flat angles C4'-P-C4' energy: -54.388 flat angles P-C4'-P energy: -27.946 tors. eta vs tors. theta energy: -68.321 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: 6 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -807.437046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.437046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.437046 (E_RNA) where: Base-Base interactions energy: -559.172 where: short stacking energy: -243.422 Base-Backbone interact. energy: 0.411 local terms energy: -248.675687 where: bonds (distance) C4'-P energy: -46.733 bonds (distance) P-C4' energy: -37.420 flat angles C4'-P-C4' energy: -52.238 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -79.301 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: 3, replica: 3 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -727.827731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.827731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.827731 (E_RNA) where: Base-Base interactions energy: -486.650 where: short stacking energy: -217.368 Base-Backbone interact. energy: 0.362 local terms energy: -241.540230 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -46.528 flat angles C4'-P-C4' energy: -52.477 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -67.953 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: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -703.665746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.665746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.665746 (E_RNA) where: Base-Base interactions energy: -472.512 where: short stacking energy: -211.260 Base-Backbone interact. energy: -0.107 local terms energy: -231.046205 where: bonds (distance) C4'-P energy: -43.155 bonds (distance) P-C4' energy: -42.737 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -25.648 tors. eta vs tors. theta energy: -66.509 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: 4 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -596.332600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.332600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.332600 (E_RNA) where: Base-Base interactions energy: -391.645 where: short stacking energy: -171.120 Base-Backbone interact. energy: -1.367 local terms energy: -203.320192 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -41.860 flat angles P-C4'-P energy: -33.572 tors. eta vs tors. theta energy: -46.085 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: 6, replica: 9 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -600.173178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.173178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.173178 (E_RNA) where: Base-Base interactions energy: -414.524 where: short stacking energy: -167.032 Base-Backbone interact. energy: -0.365 local terms energy: -185.284464 where: bonds (distance) C4'-P energy: -35.271 bonds (distance) P-C4' energy: -39.792 flat angles C4'-P-C4' energy: -43.566 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -34.161 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: 7, replica: 8 ===================================== Write number: 256 Temperature: 1.200000 Total energy: -435.631021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.631021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.631021 (E_RNA) where: Base-Base interactions energy: -256.853 where: short stacking energy: -140.371 Base-Backbone interact. energy: 0.666 local terms energy: -179.444267 where: bonds (distance) C4'-P energy: -36.758 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -41.056 flat angles P-C4'-P energy: -26.890 tors. eta vs tors. theta energy: -31.553 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: 7 ===================================== Write number: 256 Temperature: 1.250000 Total energy: -350.151518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.151518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.151518 (E_RNA) where: Base-Base interactions energy: -197.115 where: short stacking energy: -118.170 Base-Backbone interact. energy: -0.800 local terms energy: -152.235802 where: bonds (distance) C4'-P energy: -38.873 bonds (distance) P-C4' energy: -37.452 flat angles C4'-P-C4' energy: -39.286 flat angles P-C4'-P energy: -16.758 tors. eta vs tors. theta energy: -19.866 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: 5 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -305.407678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.407678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.407678 (E_RNA) where: Base-Base interactions energy: -156.010 where: short stacking energy: -97.680 Base-Backbone interact. energy: -0.621 local terms energy: -148.776115 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -40.820 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -14.104 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: 256 Temperature: 1.350000 Total energy: -196.088547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.088547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.088547 (E_RNA) where: Base-Base interactions energy: -67.551 where: short stacking energy: -35.333 Base-Backbone interact. energy: 0.673 local terms energy: -129.209715 where: bonds (distance) C4'-P energy: -39.404 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -22.856 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: 5.204 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: 257 Temperature: 0.900000 Total energy: -781.014423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.014423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.014423 (E_RNA) where: Base-Base interactions energy: -550.175 where: short stacking energy: -226.430 Base-Backbone interact. energy: -0.758 local terms energy: -230.081655 where: bonds (distance) C4'-P energy: -48.897 bonds (distance) P-C4' energy: -48.876 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -23.282 tors. eta vs tors. theta energy: -67.599 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: 2, replica: 6 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -809.830680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.830680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.830680 (E_RNA) where: Base-Base interactions energy: -551.969 where: short stacking energy: -225.680 Base-Backbone interact. energy: -0.199 local terms energy: -257.661967 where: bonds (distance) C4'-P energy: -42.882 bonds (distance) P-C4' energy: -47.871 flat angles C4'-P-C4' energy: -50.522 flat angles P-C4'-P energy: -42.495 tors. eta vs tors. theta energy: -73.892 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: 3 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -726.514517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.514517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.514517 (E_RNA) where: Base-Base interactions energy: -490.540 where: short stacking energy: -217.439 Base-Backbone interact. energy: 1.878 local terms energy: -237.852752 where: bonds (distance) C4'-P energy: -46.050 bonds (distance) P-C4' energy: -53.414 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -61.705 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: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -709.894866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.894866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.894866 (E_RNA) where: Base-Base interactions energy: -478.480 where: short stacking energy: -196.016 Base-Backbone interact. energy: -0.536 local terms energy: -230.878710 where: bonds (distance) C4'-P energy: -43.065 bonds (distance) P-C4' energy: -28.635 flat angles C4'-P-C4' energy: -51.154 flat angles P-C4'-P energy: -38.670 tors. eta vs tors. theta energy: -69.355 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: 4 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -599.617215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.617215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.617215 (E_RNA) where: Base-Base interactions energy: -392.173 where: short stacking energy: -178.327 Base-Backbone interact. energy: -0.561 local terms energy: -206.882684 where: bonds (distance) C4'-P energy: -37.398 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -43.362 flat angles P-C4'-P energy: -30.372 tors. eta vs tors. theta energy: -52.308 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: 6, replica: 9 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -598.524515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.524515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.524515 (E_RNA) where: Base-Base interactions energy: -409.923 where: short stacking energy: -175.230 Base-Backbone interact. energy: -0.805 local terms energy: -187.796503 where: bonds (distance) C4'-P energy: -30.847 bonds (distance) P-C4' energy: -25.240 flat angles C4'-P-C4' energy: -52.864 flat angles P-C4'-P energy: -36.462 tors. eta vs tors. theta energy: -42.383 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: 8 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -428.061909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.061909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.061909 (E_RNA) where: Base-Base interactions energy: -246.262 where: short stacking energy: -140.341 Base-Backbone interact. energy: 0.233 local terms energy: -182.033494 where: bonds (distance) C4'-P energy: -38.669 bonds (distance) P-C4' energy: -39.221 flat angles C4'-P-C4' energy: -38.156 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -32.765 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: 7 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -352.954804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.954804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.954804 (E_RNA) where: Base-Base interactions energy: -188.902 where: short stacking energy: -88.707 Base-Backbone interact. energy: -0.482 local terms energy: -163.570479 where: bonds (distance) C4'-P energy: -42.212 bonds (distance) P-C4' energy: -37.665 flat angles C4'-P-C4' energy: -42.604 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: -11.028 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: 9, replica: 5 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -283.946670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.946670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.946670 (E_RNA) where: Base-Base interactions energy: -133.917 where: short stacking energy: -85.648 Base-Backbone interact. energy: 0.395 local terms energy: -150.424730 where: bonds (distance) C4'-P energy: -27.620 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -38.441 flat angles P-C4'-P energy: -25.208 tors. eta vs tors. theta energy: -11.516 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: 257 Temperature: 1.350000 Total energy: -203.042650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.042650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.042650 (E_RNA) where: Base-Base interactions energy: -66.434 where: short stacking energy: -54.798 Base-Backbone interact. energy: 0.340 local terms energy: -136.949197 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -38.640 flat angles C4'-P-C4' energy: -37.996 flat angles P-C4'-P energy: -25.038 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: 6 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -831.085991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.085991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.085991 (E_RNA) where: Base-Base interactions energy: -573.991 where: short stacking energy: -256.853 Base-Backbone interact. energy: -0.311 local terms energy: -256.784153 where: bonds (distance) C4'-P energy: -35.168 bonds (distance) P-C4' energy: -47.081 flat angles C4'-P-C4' energy: -55.030 flat angles P-C4'-P energy: -41.430 tors. eta vs tors. theta energy: -78.075 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: 2, replica: 2 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -790.032100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.032100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.032100 (E_RNA) where: Base-Base interactions energy: -535.973 where: short stacking energy: -223.062 Base-Backbone interact. energy: -0.771 local terms energy: -253.288397 where: bonds (distance) C4'-P energy: -43.372 bonds (distance) P-C4' energy: -48.347 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -38.277 tors. eta vs tors. theta energy: -69.876 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: 3, replica: 10 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -723.534127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.534127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.534127 (E_RNA) where: Base-Base interactions energy: -482.866 where: short stacking energy: -216.561 Base-Backbone interact. energy: 1.326 local terms energy: -241.994104 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -52.778 flat angles C4'-P-C4' energy: -53.194 flat angles P-C4'-P energy: -28.328 tors. eta vs tors. theta energy: -72.118 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: 258 Temperature: 1.050000 Total energy: -723.550573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.550573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.550573 (E_RNA) where: Base-Base interactions energy: -498.301 where: short stacking energy: -221.203 Base-Backbone interact. energy: -0.386 local terms energy: -224.863746 where: bonds (distance) C4'-P energy: -43.346 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -47.861 flat angles P-C4'-P energy: -30.171 tors. eta vs tors. theta energy: -59.187 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: 5, replica: 4 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -620.224216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.224216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.224216 (E_RNA) where: Base-Base interactions energy: -407.432 where: short stacking energy: -179.522 Base-Backbone interact. energy: -0.076 local terms energy: -212.716441 where: bonds (distance) C4'-P energy: -48.403 bonds (distance) P-C4' energy: -40.004 flat angles C4'-P-C4' energy: -38.085 flat angles P-C4'-P energy: -28.290 tors. eta vs tors. theta energy: -57.935 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: 258 Temperature: 1.150000 Total energy: -605.261317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.261317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.261317 (E_RNA) where: Base-Base interactions energy: -425.055 where: short stacking energy: -182.168 Base-Backbone interact. energy: -1.258 local terms energy: -178.948114 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -31.128 flat angles C4'-P-C4' energy: -36.006 flat angles P-C4'-P energy: -32.833 tors. eta vs tors. theta energy: -39.763 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: 7, replica: 8 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -451.339593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.339593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.339593 (E_RNA) where: Base-Base interactions energy: -276.467 where: short stacking energy: -141.230 Base-Backbone interact. energy: -0.708 local terms energy: -174.164422 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -27.753 flat angles C4'-P-C4' energy: -44.136 flat angles P-C4'-P energy: -29.086 tors. eta vs tors. theta energy: -32.886 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: 8, replica: 7 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -369.822895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.822895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.822895 (E_RNA) where: Base-Base interactions energy: -215.903 where: short stacking energy: -102.683 Base-Backbone interact. energy: 0.330 local terms energy: -154.249369 where: bonds (distance) C4'-P energy: -41.448 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -28.947 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -16.737 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: 9, replica: 1 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -211.489404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.489404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.489404 (E_RNA) where: Base-Base interactions energy: -87.387 where: short stacking energy: -70.949 Base-Backbone interact. energy: 5.430 local terms energy: -129.532467 where: bonds (distance) C4'-P energy: -40.456 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -24.078 flat angles P-C4'-P energy: -23.905 tors. eta vs tors. theta energy: -4.338 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: 10, replica: 5 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -279.877278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.877278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.877278 (E_RNA) where: Base-Base interactions energy: -142.519 where: short stacking energy: -66.732 Base-Backbone interact. energy: -0.683 local terms energy: -136.676153 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -35.113 flat angles P-C4'-P energy: -14.775 tors. eta vs tors. theta energy: 1.576 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: 1, replica: 6 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -822.690755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.690755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.690755 (E_RNA) where: Base-Base interactions energy: -570.274 where: short stacking energy: -252.245 Base-Backbone interact. energy: -0.138 local terms energy: -252.279236 where: bonds (distance) C4'-P energy: -44.351 bonds (distance) P-C4' energy: -44.144 flat angles C4'-P-C4' energy: -56.320 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -76.369 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: 2, replica: 2 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -799.232240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.232240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.232240 (E_RNA) where: Base-Base interactions energy: -556.825 where: short stacking energy: -231.459 Base-Backbone interact. energy: -1.044 local terms energy: -241.363292 where: bonds (distance) C4'-P energy: -50.378 bonds (distance) P-C4' energy: -43.520 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -31.678 tors. eta vs tors. theta energy: -66.641 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: 3, replica: 10 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -716.661813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.661813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.661813 (E_RNA) where: Base-Base interactions energy: -477.578 where: short stacking energy: -216.690 Base-Backbone interact. energy: -0.439 local terms energy: -238.644725 where: bonds (distance) C4'-P energy: -45.491 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -39.007 tors. eta vs tors. theta energy: -62.733 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: 4, replica: 3 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -730.929543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.929543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.929543 (E_RNA) where: Base-Base interactions energy: -497.458 where: short stacking energy: -218.965 Base-Backbone interact. energy: 0.009 local terms energy: -233.480045 where: bonds (distance) C4'-P energy: -42.626 bonds (distance) P-C4' energy: -50.533 flat angles C4'-P-C4' energy: -39.898 flat angles P-C4'-P energy: -32.080 tors. eta vs tors. theta energy: -68.343 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: 4 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -604.002529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.002529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.002529 (E_RNA) where: Base-Base interactions energy: -410.727 where: short stacking energy: -191.474 Base-Backbone interact. energy: -0.126 local terms energy: -193.149392 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -36.564 flat angles P-C4'-P energy: -28.726 tors. eta vs tors. theta energy: -54.932 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: 6, replica: 9 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -598.144329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.144329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.144329 (E_RNA) where: Base-Base interactions energy: -410.754 where: short stacking energy: -175.108 Base-Backbone interact. energy: -0.754 local terms energy: -186.636449 where: bonds (distance) C4'-P energy: -35.441 bonds (distance) P-C4' energy: -43.699 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -40.774 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: 7, replica: 8 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -411.034974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.034974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.034974 (E_RNA) where: Base-Base interactions energy: -247.510 where: short stacking energy: -108.139 Base-Backbone interact. energy: -0.997 local terms energy: -162.527560 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -48.244 flat angles C4'-P-C4' energy: -41.175 flat angles P-C4'-P energy: -26.253 tors. eta vs tors. theta energy: -12.221 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: 8, replica: 7 ===================================== Write number: 259 Temperature: 1.250000 Total energy: -382.105382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.105382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.105382 (E_RNA) where: Base-Base interactions energy: -216.465 where: short stacking energy: -104.188 Base-Backbone interact. energy: -0.494 local terms energy: -165.146447 where: bonds (distance) C4'-P energy: -30.261 bonds (distance) P-C4' energy: -45.998 flat angles C4'-P-C4' energy: -38.674 flat angles P-C4'-P energy: -25.389 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: 9, replica: 1 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -233.069990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.069990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.069990 (E_RNA) where: Base-Base interactions energy: -103.132 where: short stacking energy: -73.922 Base-Backbone interact. energy: 1.885 local terms energy: -131.823416 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -40.297 flat angles C4'-P-C4' energy: -40.729 flat angles P-C4'-P energy: -11.019 tors. eta vs tors. theta energy: 0.618 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: 10, replica: 5 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -297.529003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.529003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.529003 (E_RNA) where: Base-Base interactions energy: -159.237 where: short stacking energy: -88.428 Base-Backbone interact. energy: 1.487 local terms energy: -139.778788 where: bonds (distance) C4'-P energy: -31.190 bonds (distance) P-C4' energy: -35.807 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -27.716 tors. eta vs tors. theta energy: -7.496 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: 6 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -819.863068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.863068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.863068 (E_RNA) where: Base-Base interactions energy: -559.131 where: short stacking energy: -251.065 Base-Backbone interact. energy: -0.277 local terms energy: -260.454737 where: bonds (distance) C4'-P energy: -44.030 bonds (distance) P-C4' energy: -50.797 flat angles C4'-P-C4' energy: -54.417 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -79.850 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: 2 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -800.406544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.406544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.406544 (E_RNA) where: Base-Base interactions energy: -557.413 where: short stacking energy: -244.114 Base-Backbone interact. energy: -0.531 local terms energy: -242.462880 where: bonds (distance) C4'-P energy: -41.003 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -52.160 flat angles P-C4'-P energy: -33.858 tors. eta vs tors. theta energy: -69.335 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: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -716.705291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.705291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.705291 (E_RNA) where: Base-Base interactions energy: -493.635 where: short stacking energy: -224.390 Base-Backbone interact. energy: -0.177 local terms energy: -222.892892 where: bonds (distance) C4'-P energy: -43.362 bonds (distance) P-C4' energy: -39.037 flat angles C4'-P-C4' energy: -49.724 flat angles P-C4'-P energy: -25.339 tors. eta vs tors. theta energy: -65.432 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: 260 Temperature: 1.050000 Total energy: -711.950539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.950539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.950539 (E_RNA) where: Base-Base interactions energy: -492.445 where: short stacking energy: -207.429 Base-Backbone interact. energy: -1.447 local terms energy: -218.057615 where: bonds (distance) C4'-P energy: -33.038 bonds (distance) P-C4' energy: -43.844 flat angles C4'-P-C4' energy: -46.525 flat angles P-C4'-P energy: -32.717 tors. eta vs tors. theta energy: -61.934 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: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -622.183880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.183880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.183880 (E_RNA) where: Base-Base interactions energy: -420.745 where: short stacking energy: -172.820 Base-Backbone interact. energy: 0.541 local terms energy: -201.980122 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -38.407 flat angles C4'-P-C4' energy: -44.931 flat angles P-C4'-P energy: -32.332 tors. eta vs tors. theta energy: -49.276 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: 6, replica: 4 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -598.062930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.062930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.062930 (E_RNA) where: Base-Base interactions energy: -393.610 where: short stacking energy: -174.997 Base-Backbone interact. energy: -0.357 local terms energy: -204.095379 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -37.155 flat angles P-C4'-P energy: -24.203 tors. eta vs tors. theta energy: -53.897 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: 8 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -386.129220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.129220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.129220 (E_RNA) where: Base-Base interactions energy: -228.391 where: short stacking energy: -119.073 Base-Backbone interact. energy: 1.030 local terms energy: -158.769102 where: bonds (distance) C4'-P energy: -41.138 bonds (distance) P-C4' energy: -35.588 flat angles C4'-P-C4' energy: -34.572 flat angles P-C4'-P energy: -21.166 tors. eta vs tors. theta energy: -26.305 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: 8, replica: 7 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -369.795501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.795501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.795501 (E_RNA) where: Base-Base interactions energy: -225.662 where: short stacking energy: -132.245 Base-Backbone interact. energy: 3.057 local terms energy: -147.190603 where: bonds (distance) C4'-P energy: -36.098 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -31.733 flat angles P-C4'-P energy: -20.334 tors. eta vs tors. theta energy: -19.646 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: 9, replica: 5 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -293.194427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.194427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.194427 (E_RNA) where: Base-Base interactions energy: -152.714 where: short stacking energy: -81.958 Base-Backbone interact. energy: -0.077 local terms energy: -140.403591 where: bonds (distance) C4'-P energy: -48.653 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -29.218 flat angles P-C4'-P energy: -18.179 tors. eta vs tors. theta energy: -5.992 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -199.894937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.894937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.894937 (E_RNA) where: Base-Base interactions energy: -55.613 where: short stacking energy: -40.943 Base-Backbone interact. energy: 0.237 local terms energy: -144.519468 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -44.357 flat angles C4'-P-C4' energy: -36.444 flat angles P-C4'-P energy: -22.548 tors. eta vs tors. theta energy: -3.648 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: 6 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -821.080439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.080439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.080439 (E_RNA) where: Base-Base interactions energy: -567.611 where: short stacking energy: -248.413 Base-Backbone interact. energy: -0.153 local terms energy: -253.315897 where: bonds (distance) C4'-P energy: -51.698 bonds (distance) P-C4' energy: -40.573 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -39.162 tors. eta vs tors. theta energy: -74.465 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: 2, replica: 2 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -776.239634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.239634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.239634 (E_RNA) where: Base-Base interactions energy: -524.257 where: short stacking energy: -226.303 Base-Backbone interact. energy: -1.239 local terms energy: -250.744257 where: bonds (distance) C4'-P energy: -47.063 bonds (distance) P-C4' energy: -52.134 flat angles C4'-P-C4' energy: -55.300 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -64.775 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: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -722.165580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.165580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.165580 (E_RNA) where: Base-Base interactions energy: -480.353 where: short stacking energy: -225.662 Base-Backbone interact. energy: -0.579 local terms energy: -241.233381 where: bonds (distance) C4'-P energy: -47.250 bonds (distance) P-C4' energy: -45.792 flat angles C4'-P-C4' energy: -48.209 flat angles P-C4'-P energy: -30.434 tors. eta vs tors. theta energy: -69.547 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: 4, replica: 3 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -730.022596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.022596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.022596 (E_RNA) where: Base-Base interactions energy: -499.718 where: short stacking energy: -224.659 Base-Backbone interact. energy: -0.286 local terms energy: -230.018746 where: bonds (distance) C4'-P energy: -42.150 bonds (distance) P-C4' energy: -48.877 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -63.797 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -646.906058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.906058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.906058 (E_RNA) where: Base-Base interactions energy: -440.867 where: short stacking energy: -202.114 Base-Backbone interact. energy: -0.468 local terms energy: -205.570725 where: bonds (distance) C4'-P energy: -36.358 bonds (distance) P-C4' energy: -34.311 flat angles C4'-P-C4' energy: -53.106 flat angles P-C4'-P energy: -27.539 tors. eta vs tors. theta energy: -54.256 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: 6, replica: 4 ===================================== Write number: 261 Temperature: 1.150000 Total energy: -607.146759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.146759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.146759 (E_RNA) where: Base-Base interactions energy: -391.753 where: short stacking energy: -176.230 Base-Backbone interact. energy: -0.848 local terms energy: -214.545638 where: bonds (distance) C4'-P energy: -36.381 bonds (distance) P-C4' energy: -44.227 flat angles C4'-P-C4' energy: -51.571 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -51.012 Dist. restrs. and SS energy: 0.000 (S_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: 261 Temperature: 1.200000 Total energy: -405.159072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.159072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.159072 (E_RNA) where: Base-Base interactions energy: -227.097 where: short stacking energy: -97.962 Base-Backbone interact. energy: 0.537 local terms energy: -178.599121 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -34.857 flat angles C4'-P-C4' energy: -46.226 flat angles P-C4'-P energy: -30.483 tors. eta vs tors. theta energy: -22.988 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: 8, replica: 7 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -380.296199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.296199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.296199 (E_RNA) where: Base-Base interactions energy: -225.609 where: short stacking energy: -97.472 Base-Backbone interact. energy: 0.112 local terms energy: -154.799346 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -25.657 flat angles P-C4'-P energy: -31.846 tors. eta vs tors. theta energy: -15.074 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: 9, replica: 5 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -305.517985 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.517985 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.517985 (E_RNA) where: Base-Base interactions energy: -149.810 where: short stacking energy: -105.171 Base-Backbone interact. energy: 2.214 local terms energy: -157.922189 where: bonds (distance) C4'-P energy: -28.936 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -38.628 flat angles P-C4'-P energy: -26.373 tors. eta vs tors. theta energy: -21.859 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -197.181447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.181447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.181447 (E_RNA) where: Base-Base interactions energy: -81.802 where: short stacking energy: -75.412 Base-Backbone interact. energy: -0.554 local terms energy: -114.824912 where: bonds (distance) C4'-P energy: -41.570 bonds (distance) P-C4' energy: -23.901 flat angles C4'-P-C4' energy: -32.255 flat angles P-C4'-P energy: -11.614 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: 1, replica: 6 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -823.189918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.189918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.189918 (E_RNA) where: Base-Base interactions energy: -562.177 where: short stacking energy: -261.424 Base-Backbone interact. energy: -0.048 local terms energy: -260.964822 where: bonds (distance) C4'-P energy: -47.173 bonds (distance) P-C4' energy: -44.289 flat angles C4'-P-C4' energy: -54.558 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -79.888 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: 2, replica: 2 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -756.586388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.586388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.586388 (E_RNA) where: Base-Base interactions energy: -521.408 where: short stacking energy: -238.770 Base-Backbone interact. energy: -0.156 local terms energy: -235.022325 where: bonds (distance) C4'-P energy: -44.880 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -49.761 flat angles P-C4'-P energy: -35.367 tors. eta vs tors. theta energy: -62.274 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: 3, replica: 3 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -738.802751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.802751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.802751 (E_RNA) where: Base-Base interactions energy: -504.082 where: short stacking energy: -224.031 Base-Backbone interact. energy: -0.025 local terms energy: -234.695416 where: bonds (distance) C4'-P energy: -38.354 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -53.449 flat angles P-C4'-P energy: -31.573 tors. eta vs tors. theta energy: -68.511 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: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -708.832978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.832978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.832978 (E_RNA) where: Base-Base interactions energy: -492.104 where: short stacking energy: -216.361 Base-Backbone interact. energy: -1.453 local terms energy: -215.275354 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -38.443 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -65.825 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: 5, replica: 4 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -615.188061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.188061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.188061 (E_RNA) where: Base-Base interactions energy: -407.922 where: short stacking energy: -189.218 Base-Backbone interact. energy: -0.841 local terms energy: -206.425369 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -37.976 flat angles C4'-P-C4' energy: -39.434 flat angles P-C4'-P energy: -34.855 tors. eta vs tors. theta energy: -50.419 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: 6, replica: 9 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -621.623612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.623612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.623612 (E_RNA) where: Base-Base interactions energy: -427.402 where: short stacking energy: -191.834 Base-Backbone interact. energy: -1.033 local terms energy: -193.188878 where: bonds (distance) C4'-P energy: -36.760 bonds (distance) P-C4' energy: -40.343 flat angles C4'-P-C4' energy: -41.737 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -47.331 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: 8 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -419.215527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.215527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.215527 (E_RNA) where: Base-Base interactions energy: -244.239 where: short stacking energy: -115.189 Base-Backbone interact. energy: 1.365 local terms energy: -176.341760 where: bonds (distance) C4'-P energy: -45.017 bonds (distance) P-C4' energy: -41.607 flat angles C4'-P-C4' energy: -33.692 flat angles P-C4'-P energy: -25.495 tors. eta vs tors. theta energy: -30.531 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: 7 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -376.577938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.577938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.577938 (E_RNA) where: Base-Base interactions energy: -203.301 where: short stacking energy: -100.140 Base-Backbone interact. energy: -1.570 local terms energy: -171.706875 where: bonds (distance) C4'-P energy: -48.257 bonds (distance) P-C4' energy: -47.464 flat angles C4'-P-C4' energy: -33.280 flat angles P-C4'-P energy: -30.562 tors. eta vs tors. theta energy: -12.144 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: 5 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -304.332971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.332971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.332971 (E_RNA) where: Base-Base interactions energy: -171.170 where: short stacking energy: -93.900 Base-Backbone interact. energy: 4.922 local terms energy: -138.085118 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -34.607 flat angles C4'-P-C4' energy: -34.282 flat angles P-C4'-P energy: -21.215 tors. eta vs tors. theta energy: -3.149 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: 262 Temperature: 1.350000 Total energy: -194.656376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.656376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.656376 (E_RNA) where: Base-Base interactions energy: -60.192 where: short stacking energy: -48.903 Base-Backbone interact. energy: -0.673 local terms energy: -133.791297 where: bonds (distance) C4'-P energy: -44.412 bonds (distance) P-C4' energy: -35.885 flat angles C4'-P-C4' energy: -33.570 flat angles P-C4'-P energy: -25.676 tors. eta vs tors. theta energy: 5.752 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: 1, replica: 6 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -826.391963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.391963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.391963 (E_RNA) where: Base-Base interactions energy: -559.622 where: short stacking energy: -253.368 Base-Backbone interact. energy: -0.238 local terms energy: -266.531948 where: bonds (distance) C4'-P energy: -49.446 bonds (distance) P-C4' energy: -49.258 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -34.026 tors. eta vs tors. theta energy: -79.101 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: 3 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -757.748428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.748428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.748428 (E_RNA) where: Base-Base interactions energy: -516.471 where: short stacking energy: -222.700 Base-Backbone interact. energy: -1.371 local terms energy: -239.906449 where: bonds (distance) C4'-P energy: -41.900 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -49.130 flat angles P-C4'-P energy: -37.807 tors. eta vs tors. theta energy: -63.043 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: 2 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -748.774961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.774961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.774961 (E_RNA) where: Base-Base interactions energy: -507.964 where: short stacking energy: -236.496 Base-Backbone interact. energy: -0.484 local terms energy: -240.326956 where: bonds (distance) C4'-P energy: -50.364 bonds (distance) P-C4' energy: -41.549 flat angles C4'-P-C4' energy: -46.958 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -67.492 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -709.910541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.910541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.910541 (E_RNA) where: Base-Base interactions energy: -477.088 where: short stacking energy: -217.053 Base-Backbone interact. energy: -0.119 local terms energy: -232.704100 where: bonds (distance) C4'-P energy: -46.205 bonds (distance) P-C4' energy: -36.804 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -32.827 tors. eta vs tors. theta energy: -66.930 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: 5, replica: 4 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -620.541159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.541159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.541159 (E_RNA) where: Base-Base interactions energy: -415.673 where: short stacking energy: -192.187 Base-Backbone interact. energy: -0.131 local terms energy: -204.737506 where: bonds (distance) C4'-P energy: -38.182 bonds (distance) P-C4' energy: -35.493 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -30.441 tors. eta vs tors. theta energy: -51.667 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: 6, replica: 9 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -626.146793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.146793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.146793 (E_RNA) where: Base-Base interactions energy: -422.341 where: short stacking energy: -186.444 Base-Backbone interact. energy: 0.611 local terms energy: -204.416655 where: bonds (distance) C4'-P energy: -36.489 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -49.433 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: 7, replica: 8 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -432.294056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.294056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.294056 (E_RNA) where: Base-Base interactions energy: -275.257 where: short stacking energy: -120.807 Base-Backbone interact. energy: -0.695 local terms energy: -156.342199 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -37.922 flat angles P-C4'-P energy: -25.599 tors. eta vs tors. theta energy: -23.717 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: 7 ===================================== Write number: 263 Temperature: 1.250000 Total energy: -369.339991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.339991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.339991 (E_RNA) where: Base-Base interactions energy: -218.180 where: short stacking energy: -105.347 Base-Backbone interact. energy: 2.715 local terms energy: -153.875383 where: bonds (distance) C4'-P energy: -35.151 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -22.726 tors. eta vs tors. theta energy: -15.536 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: 9, replica: 5 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -273.318650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.318650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.318650 (E_RNA) where: Base-Base interactions energy: -128.149 where: short stacking energy: -81.607 Base-Backbone interact. energy: 0.884 local terms energy: -146.054001 where: bonds (distance) C4'-P energy: -42.354 bonds (distance) P-C4' energy: -41.033 flat angles C4'-P-C4' energy: -30.621 flat angles P-C4'-P energy: -21.218 tors. eta vs tors. theta energy: -10.828 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: 263 Temperature: 1.350000 Total energy: -200.345684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.345684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.345684 (E_RNA) where: Base-Base interactions energy: -63.727 where: short stacking energy: -61.093 Base-Backbone interact. energy: -1.105 local terms energy: -135.513096 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -42.904 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -18.658 tors. eta vs tors. theta energy: 0.093 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: 1, replica: 6 ===================================== Write number: 264 Temperature: 0.900000 Total energy: -812.390048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.390048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.390048 (E_RNA) where: Base-Base interactions energy: -562.949 where: short stacking energy: -252.661 Base-Backbone interact. energy: -0.533 local terms energy: -248.907870 where: bonds (distance) C4'-P energy: -45.766 bonds (distance) P-C4' energy: -50.505 flat angles C4'-P-C4' energy: -49.215 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -72.642 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: 3 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -757.577179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.577179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.577179 (E_RNA) where: Base-Base interactions energy: -521.035 where: short stacking energy: -228.589 Base-Backbone interact. energy: -1.997 local terms energy: -234.545155 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -42.875 flat angles C4'-P-C4' energy: -47.313 flat angles P-C4'-P energy: -35.402 tors. eta vs tors. theta energy: -65.505 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: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -722.760437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.760437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.760437 (E_RNA) where: Base-Base interactions energy: -484.817 where: short stacking energy: -224.832 Base-Backbone interact. energy: -0.107 local terms energy: -237.837222 where: bonds (distance) C4'-P energy: -48.192 bonds (distance) P-C4' energy: -41.091 flat angles C4'-P-C4' energy: -50.259 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -69.625 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: 2 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -735.391542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.391542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.391542 (E_RNA) where: Base-Base interactions energy: -499.451 where: short stacking energy: -212.987 Base-Backbone interact. energy: 0.401 local terms energy: -236.341921 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -54.697 flat angles P-C4'-P energy: -29.655 tors. eta vs tors. theta energy: -64.300 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: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -612.571670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571670 (E_RNA) where: Base-Base interactions energy: -408.193 where: short stacking energy: -173.514 Base-Backbone interact. energy: -0.235 local terms energy: -204.143106 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -45.819 flat angles C4'-P-C4' energy: -44.777 flat angles P-C4'-P energy: -32.536 tors. eta vs tors. theta energy: -39.204 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: 6, replica: 4 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -583.223564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.223564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.223564 (E_RNA) where: Base-Base interactions energy: -386.667 where: short stacking energy: -182.457 Base-Backbone interact. energy: -1.096 local terms energy: -195.460585 where: bonds (distance) C4'-P energy: -32.759 bonds (distance) P-C4' energy: -32.911 flat angles C4'-P-C4' energy: -45.939 flat angles P-C4'-P energy: -34.384 tors. eta vs tors. theta energy: -49.467 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: 8 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -400.636602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.636602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.636602 (E_RNA) where: Base-Base interactions energy: -252.178 where: short stacking energy: -115.074 Base-Backbone interact. energy: -0.109 local terms energy: -148.349317 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -33.956 flat angles P-C4'-P energy: -19.007 tors. eta vs tors. theta energy: -19.542 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: 8, replica: 7 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -355.841515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.841515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.841515 (E_RNA) where: Base-Base interactions energy: -196.586 where: short stacking energy: -89.031 Base-Backbone interact. energy: -0.423 local terms energy: -158.832276 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -51.447 flat angles C4'-P-C4' energy: -34.246 flat angles P-C4'-P energy: -24.730 tors. eta vs tors. theta energy: -7.681 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: 5 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -269.761395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.761395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.761395 (E_RNA) where: Base-Base interactions energy: -136.143 where: short stacking energy: -65.575 Base-Backbone interact. energy: -1.384 local terms energy: -132.233921 where: bonds (distance) C4'-P energy: -39.388 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -28.891 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -3.414 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -214.256697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.256697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.256697 (E_RNA) where: Base-Base interactions energy: -74.582 where: short stacking energy: -65.785 Base-Backbone interact. energy: 0.924 local terms energy: -140.599431 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -35.192 flat angles C4'-P-C4' energy: -37.527 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -14.905 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: 6 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -813.283523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.283523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.283523 (E_RNA) where: Base-Base interactions energy: -549.076 where: short stacking energy: -237.873 Base-Backbone interact. energy: -0.222 local terms energy: -263.985172 where: bonds (distance) C4'-P energy: -39.226 bonds (distance) P-C4' energy: -50.705 flat angles C4'-P-C4' energy: -56.833 flat angles P-C4'-P energy: -39.483 tors. eta vs tors. theta energy: -77.738 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: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -771.545694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.545694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.545694 (E_RNA) where: Base-Base interactions energy: -517.206 where: short stacking energy: -237.172 Base-Backbone interact. energy: -0.795 local terms energy: -253.544033 where: bonds (distance) C4'-P energy: -43.480 bonds (distance) P-C4' energy: -49.276 flat angles C4'-P-C4' energy: -54.448 flat angles P-C4'-P energy: -32.704 tors. eta vs tors. theta energy: -73.637 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: 3 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -748.232891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.232891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.232891 (E_RNA) where: Base-Base interactions energy: -508.787 where: short stacking energy: -229.037 Base-Backbone interact. energy: -1.495 local terms energy: -237.950536 where: bonds (distance) C4'-P energy: -44.793 bonds (distance) P-C4' energy: -46.426 flat angles C4'-P-C4' energy: -44.171 flat angles P-C4'-P energy: -31.680 tors. eta vs tors. theta energy: -70.881 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: 4, replica: 2 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -730.901628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.901628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.901628 (E_RNA) where: Base-Base interactions energy: -490.183 where: short stacking energy: -225.874 Base-Backbone interact. energy: 0.055 local terms energy: -240.773778 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -28.336 tors. eta vs tors. theta energy: -68.743 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: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -630.432459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.432459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.432459 (E_RNA) where: Base-Base interactions energy: -426.679 where: short stacking energy: -184.158 Base-Backbone interact. energy: -0.610 local terms energy: -203.142692 where: bonds (distance) C4'-P energy: -45.197 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -43.151 flat angles P-C4'-P energy: -30.736 tors. eta vs tors. theta energy: -47.463 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -606.568955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.568955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.568955 (E_RNA) where: Base-Base interactions energy: -408.716 where: short stacking energy: -190.869 Base-Backbone interact. energy: -0.720 local terms energy: -197.133449 where: bonds (distance) C4'-P energy: -31.293 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -48.031 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -49.937 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: 7, replica: 8 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -441.088308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.088308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.088308 (E_RNA) where: Base-Base interactions energy: -262.119 where: short stacking energy: -140.052 Base-Backbone interact. energy: -0.098 local terms energy: -178.871581 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -41.011 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -23.891 tors. eta vs tors. theta energy: -34.176 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: 7 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -403.778033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.778033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.778033 (E_RNA) where: Base-Base interactions energy: -240.554 where: short stacking energy: -115.314 Base-Backbone interact. energy: 7.856 local terms energy: -171.080026 where: bonds (distance) C4'-P energy: -36.714 bonds (distance) P-C4' energy: -40.793 flat angles C4'-P-C4' energy: -36.903 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -28.337 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: 9, replica: 5 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -312.559025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.559025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.559025 (E_RNA) where: Base-Base interactions energy: -151.607 where: short stacking energy: -83.458 Base-Backbone interact. energy: 1.730 local terms energy: -162.682129 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -36.425 flat angles P-C4'-P energy: -29.110 tors. eta vs tors. theta energy: -12.167 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: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -207.765390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.765390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.765390 (E_RNA) where: Base-Base interactions energy: -82.041 where: short stacking energy: -45.652 Base-Backbone interact. energy: -0.892 local terms energy: -124.832524 where: bonds (distance) C4'-P energy: -39.818 bonds (distance) P-C4' energy: -34.671 flat angles C4'-P-C4' energy: -30.040 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: 2.997 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: 1, replica: 6 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -819.590233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.590233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.590233 (E_RNA) where: Base-Base interactions energy: -563.795 where: short stacking energy: -251.153 Base-Backbone interact. energy: 0.377 local terms energy: -256.172892 where: bonds (distance) C4'-P energy: -41.017 bonds (distance) P-C4' energy: -48.926 flat angles C4'-P-C4' energy: -55.206 flat angles P-C4'-P energy: -33.214 tors. eta vs tors. theta energy: -77.810 Dist. restrs. and SS energy: 0.000 (S_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: -732.403396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.403396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.403396 (E_RNA) where: Base-Base interactions energy: -498.254 where: short stacking energy: -232.385 Base-Backbone interact. energy: -0.096 local terms energy: -234.053483 where: bonds (distance) C4'-P energy: -38.657 bonds (distance) P-C4' energy: -52.136 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -25.801 tors. eta vs tors. theta energy: -67.557 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: 3, replica: 2 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -756.458285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.458285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.458285 (E_RNA) where: Base-Base interactions energy: -522.041 where: short stacking energy: -230.280 Base-Backbone interact. energy: -0.500 local terms energy: -233.917206 where: bonds (distance) C4'-P energy: -35.321 bonds (distance) P-C4' energy: -39.893 flat angles C4'-P-C4' energy: -51.460 flat angles P-C4'-P energy: -39.896 tors. eta vs tors. theta energy: -67.347 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: 3 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -716.283211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.283211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.283211 (E_RNA) where: Base-Base interactions energy: -494.588 where: short stacking energy: -214.279 Base-Backbone interact. energy: -0.167 local terms energy: -221.527493 where: bonds (distance) C4'-P energy: -36.673 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -48.075 flat angles P-C4'-P energy: -38.650 tors. eta vs tors. theta energy: -61.453 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: 5, replica: 9 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -632.451888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.451888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.451888 (E_RNA) where: Base-Base interactions energy: -440.656 where: short stacking energy: -195.093 Base-Backbone interact. energy: -0.490 local terms energy: -191.305954 where: bonds (distance) C4'-P energy: -45.252 bonds (distance) P-C4' energy: -36.117 flat angles C4'-P-C4' energy: -37.831 flat angles P-C4'-P energy: -28.677 tors. eta vs tors. theta energy: -43.429 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: 4 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -596.030712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.030712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.030712 (E_RNA) where: Base-Base interactions energy: -388.094 where: short stacking energy: -178.885 Base-Backbone interact. energy: -0.939 local terms energy: -206.998139 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -41.787 flat angles C4'-P-C4' energy: -41.538 flat angles P-C4'-P energy: -34.657 tors. eta vs tors. theta energy: -46.532 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: 7, replica: 8 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -438.806829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.806829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.806829 (E_RNA) where: Base-Base interactions energy: -253.568 where: short stacking energy: -115.865 Base-Backbone interact. energy: -1.204 local terms energy: -184.035213 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -25.088 tors. eta vs tors. theta energy: -27.896 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: 8, replica: 7 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -381.817221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.817221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.817221 (E_RNA) where: Base-Base interactions energy: -246.208 where: short stacking energy: -116.702 Base-Backbone interact. energy: 1.285 local terms energy: -136.894983 where: bonds (distance) C4'-P energy: -36.199 bonds (distance) P-C4' energy: -42.305 flat angles C4'-P-C4' energy: -30.015 flat angles P-C4'-P energy: -12.923 tors. eta vs tors. theta energy: -15.452 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: 5 ===================================== Write number: 266 Temperature: 1.300000 Total energy: -305.439324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.439324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.439324 (E_RNA) where: Base-Base interactions energy: -161.958 where: short stacking energy: -101.354 Base-Backbone interact. energy: -0.424 local terms energy: -143.057665 where: bonds (distance) C4'-P energy: -40.001 bonds (distance) P-C4' energy: -34.986 flat angles C4'-P-C4' energy: -29.248 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: -16.750 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: 10, replica: 1 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -190.497647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.497647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.497647 (E_RNA) where: Base-Base interactions energy: -68.619 where: short stacking energy: -53.523 Base-Backbone interact. energy: 0.038 local terms energy: -121.916387 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -42.868 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -20.975 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: 1, replica: 6 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -814.171680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.171680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.171680 (E_RNA) where: Base-Base interactions energy: -551.107 where: short stacking energy: -252.297 Base-Backbone interact. energy: -0.377 local terms energy: -262.687794 where: bonds (distance) C4'-P energy: -48.362 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -47.834 flat angles P-C4'-P energy: -34.627 tors. eta vs tors. theta energy: -83.342 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: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -730.996699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.996699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.996699 (E_RNA) where: Base-Base interactions energy: -495.973 where: short stacking energy: -233.150 Base-Backbone interact. energy: -0.282 local terms energy: -234.742173 where: bonds (distance) C4'-P energy: -46.171 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -31.044 tors. eta vs tors. theta energy: -66.654 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: 3, replica: 2 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -763.674740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.674740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.674740 (E_RNA) where: Base-Base interactions energy: -521.598 where: short stacking energy: -230.402 Base-Backbone interact. energy: -0.635 local terms energy: -241.441977 where: bonds (distance) C4'-P energy: -42.132 bonds (distance) P-C4' energy: -45.129 flat angles C4'-P-C4' energy: -57.746 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -69.193 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: 4, replica: 3 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -682.904857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.904857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.904857 (E_RNA) where: Base-Base interactions energy: -456.484 where: short stacking energy: -198.594 Base-Backbone interact. energy: -0.489 local terms energy: -225.931565 where: bonds (distance) C4'-P energy: -46.237 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -50.052 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -61.462 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: 5, replica: 9 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -620.976088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.976088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.976088 (E_RNA) where: Base-Base interactions energy: -424.169 where: short stacking energy: -183.504 Base-Backbone interact. energy: -0.985 local terms energy: -195.822532 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -32.910 flat angles C4'-P-C4' energy: -46.318 flat angles P-C4'-P energy: -29.359 tors. eta vs tors. theta energy: -47.209 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: 4 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -588.495010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.495010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.495010 (E_RNA) where: Base-Base interactions energy: -387.269 where: short stacking energy: -176.520 Base-Backbone interact. energy: -0.433 local terms energy: -200.792892 where: bonds (distance) C4'-P energy: -30.451 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -50.611 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -51.311 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: 7, replica: 8 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -444.660071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.660071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.660071 (E_RNA) where: Base-Base interactions energy: -272.591 where: short stacking energy: -122.008 Base-Backbone interact. energy: 0.271 local terms energy: -172.339730 where: bonds (distance) C4'-P energy: -36.718 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -39.724 flat angles P-C4'-P energy: -32.297 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: 7 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -388.389818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.389818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.389818 (E_RNA) where: Base-Base interactions energy: -234.978 where: short stacking energy: -104.727 Base-Backbone interact. energy: -0.873 local terms energy: -152.538498 where: bonds (distance) C4'-P energy: -34.761 bonds (distance) P-C4' energy: -40.850 flat angles C4'-P-C4' energy: -34.904 flat angles P-C4'-P energy: -20.503 tors. eta vs tors. theta energy: -21.521 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: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -294.160933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.160933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.160933 (E_RNA) where: Base-Base interactions energy: -150.913 where: short stacking energy: -98.083 Base-Backbone interact. energy: -1.209 local terms energy: -142.038090 where: bonds (distance) C4'-P energy: -29.194 bonds (distance) P-C4' energy: -33.169 flat angles C4'-P-C4' energy: -36.448 flat angles P-C4'-P energy: -22.655 tors. eta vs tors. theta energy: -20.572 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: 267 Temperature: 1.350000 Total energy: -199.886025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.886025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.886025 (E_RNA) where: Base-Base interactions energy: -66.368 where: short stacking energy: -57.222 Base-Backbone interact. energy: -0.353 local terms energy: -133.164450 where: bonds (distance) C4'-P energy: -37.170 bonds (distance) P-C4' energy: -34.016 flat angles C4'-P-C4' energy: -32.466 flat angles P-C4'-P energy: -27.870 tors. eta vs tors. theta energy: -1.642 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: 1, replica: 6 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -817.739196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.739196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.739196 (E_RNA) where: Base-Base interactions energy: -565.677 where: short stacking energy: -247.426 Base-Backbone interact. energy: -0.202 local terms energy: -251.860349 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -50.971 flat angles P-C4'-P energy: -38.191 tors. eta vs tors. theta energy: -70.622 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: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -731.319273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.319273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.319273 (E_RNA) where: Base-Base interactions energy: -491.236 where: short stacking energy: -225.675 Base-Backbone interact. energy: 1.353 local terms energy: -241.435745 where: bonds (distance) C4'-P energy: -47.479 bonds (distance) P-C4' energy: -39.916 flat angles C4'-P-C4' energy: -55.013 flat angles P-C4'-P energy: -28.500 tors. eta vs tors. theta energy: -70.528 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: 3, replica: 2 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -734.689033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.689033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.689033 (E_RNA) where: Base-Base interactions energy: -505.430 where: short stacking energy: -215.045 Base-Backbone interact. energy: -0.875 local terms energy: -228.384726 where: bonds (distance) C4'-P energy: -33.522 bonds (distance) P-C4' energy: -47.472 flat angles C4'-P-C4' energy: -55.147 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -65.797 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: 3 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -696.164175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.164175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.164175 (E_RNA) where: Base-Base interactions energy: -478.879 where: short stacking energy: -193.813 Base-Backbone interact. energy: 1.792 local terms energy: -219.076466 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -41.375 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -28.308 tors. eta vs tors. theta energy: -59.306 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: 9 ===================================== Write number: 268 Temperature: 1.100000 Total energy: -604.460740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.460740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.460740 (E_RNA) where: Base-Base interactions energy: -397.459 where: short stacking energy: -174.615 Base-Backbone interact. energy: 0.381 local terms energy: -207.382348 where: bonds (distance) C4'-P energy: -37.601 bonds (distance) P-C4' energy: -47.376 flat angles C4'-P-C4' energy: -46.350 flat angles P-C4'-P energy: -33.553 tors. eta vs tors. theta energy: -42.504 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: 4 ===================================== Write number: 268 Temperature: 1.150000 Total energy: -596.746069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.746069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.746069 (E_RNA) where: Base-Base interactions energy: -412.633 where: short stacking energy: -176.303 Base-Backbone interact. energy: -0.247 local terms energy: -183.865452 where: bonds (distance) C4'-P energy: -37.079 bonds (distance) P-C4' energy: -33.625 flat angles C4'-P-C4' energy: -35.760 flat angles P-C4'-P energy: -25.451 tors. eta vs tors. theta energy: -51.951 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: 8 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -479.995828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.995828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.995828 (E_RNA) where: Base-Base interactions energy: -297.768 where: short stacking energy: -158.643 Base-Backbone interact. energy: -0.832 local terms energy: -181.396173 where: bonds (distance) C4'-P energy: -36.825 bonds (distance) P-C4' energy: -45.312 flat angles C4'-P-C4' energy: -33.085 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -42.785 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: 7 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -383.296869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.296869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.296869 (E_RNA) where: Base-Base interactions energy: -212.678 where: short stacking energy: -104.571 Base-Backbone interact. energy: -0.879 local terms energy: -169.740165 where: bonds (distance) C4'-P energy: -38.787 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -43.852 flat angles P-C4'-P energy: -26.513 tors. eta vs tors. theta energy: -19.011 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: 5 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -270.169784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.169784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.169784 (E_RNA) where: Base-Base interactions energy: -138.066 where: short stacking energy: -77.938 Base-Backbone interact. energy: -0.149 local terms energy: -131.954411 where: bonds (distance) C4'-P energy: -41.626 bonds (distance) P-C4' energy: -33.936 flat angles C4'-P-C4' energy: -31.048 flat angles P-C4'-P energy: -20.877 tors. eta vs tors. theta energy: -4.468 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: 1 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -204.175564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.175564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.175564 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -48.777 Base-Backbone interact. energy: -0.624 local terms energy: -150.910729 where: bonds (distance) C4'-P energy: -44.708 bonds (distance) P-C4' energy: -43.676 flat angles C4'-P-C4' energy: -33.415 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -8.379 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: 1, replica: 6 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -806.062940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.062940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.062940 (E_RNA) where: Base-Base interactions energy: -557.150 where: short stacking energy: -246.347 Base-Backbone interact. energy: -0.787 local terms energy: -248.125681 where: bonds (distance) C4'-P energy: -42.410 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -55.658 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -71.682 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: 2, replica: 2 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -757.801026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.801026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.801026 (E_RNA) where: Base-Base interactions energy: -522.153 where: short stacking energy: -233.230 Base-Backbone interact. energy: 1.559 local terms energy: -237.206367 where: bonds (distance) C4'-P energy: -41.706 bonds (distance) P-C4' energy: -40.567 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -32.627 tors. eta vs tors. theta energy: -73.692 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: 10 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -722.289047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.289047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.289047 (E_RNA) where: Base-Base interactions energy: -488.182 where: short stacking energy: -224.162 Base-Backbone interact. energy: 0.631 local terms energy: -234.738729 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -35.557 tors. eta vs tors. theta energy: -62.195 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: 3 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -695.281669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.281669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.281669 (E_RNA) where: Base-Base interactions energy: -478.364 where: short stacking energy: -198.705 Base-Backbone interact. energy: -0.836 local terms energy: -216.082334 where: bonds (distance) C4'-P energy: -36.634 bonds (distance) P-C4' energy: -42.420 flat angles C4'-P-C4' energy: -50.960 flat angles P-C4'-P energy: -30.227 tors. eta vs tors. theta energy: -55.842 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: 269 Temperature: 1.100000 Total energy: -590.205047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.205047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.205047 (E_RNA) where: Base-Base interactions energy: -393.248 where: short stacking energy: -158.578 Base-Backbone interact. energy: -0.374 local terms energy: -196.583469 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -28.409 tors. eta vs tors. theta energy: -35.512 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: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -561.124352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.124352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.124352 (E_RNA) where: Base-Base interactions energy: -367.660 where: short stacking energy: -166.395 Base-Backbone interact. energy: -0.152 local terms energy: -193.312860 where: bonds (distance) C4'-P energy: -49.425 bonds (distance) P-C4' energy: -31.006 flat angles C4'-P-C4' energy: -38.094 flat angles P-C4'-P energy: -27.347 tors. eta vs tors. theta energy: -47.441 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: 7, replica: 8 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -468.941659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.941659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.941659 (E_RNA) where: Base-Base interactions energy: -285.736 where: short stacking energy: -130.269 Base-Backbone interact. energy: -0.674 local terms energy: -182.532008 where: bonds (distance) C4'-P energy: -37.954 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -44.602 flat angles P-C4'-P energy: -29.193 tors. eta vs tors. theta energy: -25.139 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: 8, replica: 7 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -410.837200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.837200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.837200 (E_RNA) where: Base-Base interactions energy: -248.167 where: short stacking energy: -129.900 Base-Backbone interact. energy: 2.436 local terms energy: -165.105264 where: bonds (distance) C4'-P energy: -45.892 bonds (distance) P-C4' energy: -39.323 flat angles C4'-P-C4' energy: -27.631 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -29.761 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: 5 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -281.051270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.051270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.051270 (E_RNA) where: Base-Base interactions energy: -142.798 where: short stacking energy: -78.713 Base-Backbone interact. energy: 0.082 local terms energy: -138.334791 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -43.443 flat angles C4'-P-C4' energy: -34.344 flat angles P-C4'-P energy: -18.683 tors. eta vs tors. theta energy: -0.849 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: 10, replica: 1 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -203.482439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.482439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.482439 (E_RNA) where: Base-Base interactions energy: -69.745 where: short stacking energy: -56.706 Base-Backbone interact. energy: -0.343 local terms energy: -133.395237 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -38.393 flat angles C4'-P-C4' energy: -34.632 flat angles P-C4'-P energy: -23.709 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: 2 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -787.925838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.925838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.925838 (E_RNA) where: Base-Base interactions energy: -528.769 where: short stacking energy: -239.683 Base-Backbone interact. energy: -0.616 local terms energy: -258.540972 where: bonds (distance) C4'-P energy: -53.272 bonds (distance) P-C4' energy: -50.000 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -39.139 tors. eta vs tors. theta energy: -72.063 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: 6 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -807.278465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -807.278465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -807.278465 (E_RNA) where: Base-Base interactions energy: -549.819 where: short stacking energy: -235.832 Base-Backbone interact. energy: -0.586 local terms energy: -256.873160 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -55.199 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -78.403 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: 3 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -732.308783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.308783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.308783 (E_RNA) where: Base-Base interactions energy: -495.083 where: short stacking energy: -215.684 Base-Backbone interact. energy: 0.346 local terms energy: -237.572215 where: bonds (distance) C4'-P energy: -48.142 bonds (distance) P-C4' energy: -47.446 flat angles C4'-P-C4' energy: -46.882 flat angles P-C4'-P energy: -29.685 tors. eta vs tors. theta energy: -65.417 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: 4, replica: 10 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -709.786877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.786877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.786877 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -209.625 Base-Backbone interact. energy: -1.205 local terms energy: -229.960240 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -42.689 flat angles C4'-P-C4' energy: -54.188 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -70.838 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: 9 ===================================== Write number: 270 Temperature: 1.100000 Total energy: -609.693755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.693755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.693755 (E_RNA) where: Base-Base interactions energy: -409.872 where: short stacking energy: -178.136 Base-Backbone interact. energy: -1.981 local terms energy: -197.840825 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -39.176 flat angles C4'-P-C4' energy: -49.266 flat angles P-C4'-P energy: -25.781 tors. eta vs tors. theta energy: -43.151 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: 6, replica: 4 ===================================== Write number: 270 Temperature: 1.150000 Total energy: -582.150356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.150356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.150356 (E_RNA) where: Base-Base interactions energy: -401.270 where: short stacking energy: -188.410 Base-Backbone interact. energy: -0.087 local terms energy: -180.793052 where: bonds (distance) C4'-P energy: -31.152 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -37.949 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -43.161 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: 7, replica: 8 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -465.368471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.368471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.368471 (E_RNA) where: Base-Base interactions energy: -298.672 where: short stacking energy: -141.112 Base-Backbone interact. energy: -1.354 local terms energy: -165.342932 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -36.393 flat angles P-C4'-P energy: -25.628 tors. eta vs tors. theta energy: -31.833 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: 8, replica: 7 ===================================== Write number: 270 Temperature: 1.250000 Total energy: -419.269252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.269252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.269252 (E_RNA) where: Base-Base interactions energy: -244.599 where: short stacking energy: -117.754 Base-Backbone interact. energy: -0.560 local terms energy: -174.110385 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -50.024 flat angles C4'-P-C4' energy: -30.503 flat angles P-C4'-P energy: -22.590 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: 9, replica: 5 ===================================== Write number: 270 Temperature: 1.300000 Total energy: -278.245179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.245179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.245179 (E_RNA) where: Base-Base interactions energy: -144.969 where: short stacking energy: -81.584 Base-Backbone interact. energy: -1.025 local terms energy: -132.251312 where: bonds (distance) C4'-P energy: -29.799 bonds (distance) P-C4' energy: -38.798 flat angles C4'-P-C4' energy: -34.060 flat angles P-C4'-P energy: -20.502 tors. eta vs tors. theta energy: -9.092 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: 1 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -211.854576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.854576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.854576 (E_RNA) where: Base-Base interactions energy: -80.056 where: short stacking energy: -64.836 Base-Backbone interact. energy: 3.229 local terms energy: -135.027283 where: bonds (distance) C4'-P energy: -39.806 bonds (distance) P-C4' energy: -39.011 flat angles C4'-P-C4' energy: -30.884 flat angles P-C4'-P energy: -22.754 tors. eta vs tors. theta energy: -2.572 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: 1, replica: 2 ===================================== Write number: 271 Temperature: 0.900000 Total energy: -776.658690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.658690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.658690 (E_RNA) where: Base-Base interactions energy: -521.451 where: short stacking energy: -232.184 Base-Backbone interact. energy: 0.217 local terms energy: -255.424256 where: bonds (distance) C4'-P energy: -41.210 bonds (distance) P-C4' energy: -47.707 flat angles C4'-P-C4' energy: -55.405 flat angles P-C4'-P energy: -34.358 tors. eta vs tors. theta energy: -76.744 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: 6 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -806.712644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.712644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.712644 (E_RNA) where: Base-Base interactions energy: -547.502 where: short stacking energy: -240.460 Base-Backbone interact. energy: -0.131 local terms energy: -259.080040 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -54.060 flat angles C4'-P-C4' energy: -49.025 flat angles P-C4'-P energy: -37.563 tors. eta vs tors. theta energy: -74.101 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: 3 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -721.735621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.735621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.735621 (E_RNA) where: Base-Base interactions energy: -489.535 where: short stacking energy: -199.906 Base-Backbone interact. energy: -1.273 local terms energy: -230.928184 where: bonds (distance) C4'-P energy: -40.866 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -43.004 flat angles P-C4'-P energy: -35.635 tors. eta vs tors. theta energy: -64.384 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: 4, replica: 10 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -702.830142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.830142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.830142 (E_RNA) where: Base-Base interactions energy: -476.057 where: short stacking energy: -207.576 Base-Backbone interact. energy: -0.277 local terms energy: -226.496309 where: bonds (distance) C4'-P energy: -43.517 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -50.375 flat angles P-C4'-P energy: -19.648 tors. eta vs tors. theta energy: -69.130 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: 5, replica: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -608.684959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.684959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.684959 (E_RNA) where: Base-Base interactions energy: -401.191 where: short stacking energy: -185.560 Base-Backbone interact. energy: -1.359 local terms energy: -206.134263 where: bonds (distance) C4'-P energy: -41.497 bonds (distance) P-C4' energy: -48.363 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -30.187 tors. eta vs tors. theta energy: -43.491 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: 6, replica: 8 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -550.648588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.648588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.648588 (E_RNA) where: Base-Base interactions energy: -345.233 where: short stacking energy: -157.755 Base-Backbone interact. energy: -0.504 local terms energy: -204.911551 where: bonds (distance) C4'-P energy: -40.128 bonds (distance) P-C4' energy: -40.921 flat angles C4'-P-C4' energy: -44.864 flat angles P-C4'-P energy: -22.640 tors. eta vs tors. theta energy: -56.359 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: 7, replica: 4 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -550.021659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.021659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.021659 (E_RNA) where: Base-Base interactions energy: -360.358 where: short stacking energy: -157.510 Base-Backbone interact. energy: -1.376 local terms energy: -188.287340 where: bonds (distance) C4'-P energy: -38.124 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -28.839 tors. eta vs tors. theta energy: -40.782 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: 7 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -423.964032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.964032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.964032 (E_RNA) where: Base-Base interactions energy: -251.874 where: short stacking energy: -123.118 Base-Backbone interact. energy: 0.004 local terms energy: -172.093500 where: bonds (distance) C4'-P energy: -37.150 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -32.881 flat angles P-C4'-P energy: -26.837 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -263.687613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.687613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.687613 (E_RNA) where: Base-Base interactions energy: -128.755 where: short stacking energy: -75.693 Base-Backbone interact. energy: -0.992 local terms energy: -133.940626 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -38.238 flat angles C4'-P-C4' energy: -31.458 flat angles P-C4'-P energy: -12.922 tors. eta vs tors. theta energy: -10.205 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: 271 Temperature: 1.350000 Total energy: -190.022039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.022039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.022039 (E_RNA) where: Base-Base interactions energy: -58.046 where: short stacking energy: -53.252 Base-Backbone interact. energy: 1.213 local terms energy: -133.189192 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -36.224 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -20.497 tors. eta vs tors. theta energy: -2.045 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: 272 Temperature: 0.900000 Total energy: -816.064378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.064378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.064378 (E_RNA) where: Base-Base interactions energy: -567.095 where: short stacking energy: -239.185 Base-Backbone interact. energy: 0.419 local terms energy: -249.388234 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -41.861 flat angles C4'-P-C4' energy: -53.081 flat angles P-C4'-P energy: -36.513 tors. eta vs tors. theta energy: -70.099 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: 2 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -766.936565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.936565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.936565 (E_RNA) where: Base-Base interactions energy: -504.795 where: short stacking energy: -236.435 Base-Backbone interact. energy: -0.042 local terms energy: -262.099808 where: bonds (distance) C4'-P energy: -48.460 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -57.348 flat angles P-C4'-P energy: -38.879 tors. eta vs tors. theta energy: -75.335 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: 3 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -720.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.373553 (E_RNA) where: Base-Base interactions energy: -500.608 where: short stacking energy: -201.271 Base-Backbone interact. energy: -0.302 local terms energy: -219.463927 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -41.574 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -60.581 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: 10 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -691.199075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.199075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.199075 (E_RNA) where: Base-Base interactions energy: -470.704 where: short stacking energy: -202.330 Base-Backbone interact. energy: -0.683 local terms energy: -219.812071 where: bonds (distance) C4'-P energy: -34.196 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -33.017 tors. eta vs tors. theta energy: -57.812 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: 5, replica: 9 ===================================== Write number: 272 Temperature: 1.100000 Total energy: -612.474102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.474102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.474102 (E_RNA) where: Base-Base interactions energy: -411.833 where: short stacking energy: -188.451 Base-Backbone interact. energy: 0.291 local terms energy: -200.933017 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -44.755 flat angles C4'-P-C4' energy: -41.895 flat angles P-C4'-P energy: -37.924 tors. eta vs tors. theta energy: -37.548 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: 8 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -548.396283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.396283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.396283 (E_RNA) where: Base-Base interactions energy: -337.430 where: short stacking energy: -145.510 Base-Backbone interact. energy: 0.037 local terms energy: -211.003324 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -39.628 flat angles C4'-P-C4' energy: -45.416 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -48.786 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: 4 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -545.379030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.379030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.379030 (E_RNA) where: Base-Base interactions energy: -354.736 where: short stacking energy: -164.171 Base-Backbone interact. energy: 0.156 local terms energy: -190.798628 where: bonds (distance) C4'-P energy: -42.498 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -31.673 tors. eta vs tors. theta energy: -43.164 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: 8, replica: 7 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -398.581655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.581655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.581655 (E_RNA) where: Base-Base interactions energy: -246.678 where: short stacking energy: -114.979 Base-Backbone interact. energy: -0.713 local terms energy: -151.190892 where: bonds (distance) C4'-P energy: -26.567 bonds (distance) P-C4' energy: -41.144 flat angles C4'-P-C4' energy: -31.839 flat angles P-C4'-P energy: -23.566 tors. eta vs tors. theta energy: -28.075 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: 9, replica: 5 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -272.844536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.844536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.844536 (E_RNA) where: Base-Base interactions energy: -132.352 where: short stacking energy: -93.823 Base-Backbone interact. energy: -0.441 local terms energy: -140.051105 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -41.321 flat angles C4'-P-C4' energy: -27.283 flat angles P-C4'-P energy: -24.005 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: 10, replica: 1 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -213.772865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.772865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.772865 (E_RNA) where: Base-Base interactions energy: -76.943 where: short stacking energy: -68.244 Base-Backbone interact. energy: 0.962 local terms energy: -137.792004 where: bonds (distance) C4'-P energy: -30.197 bonds (distance) P-C4' energy: -38.628 flat angles C4'-P-C4' energy: -38.917 flat angles P-C4'-P energy: -28.657 tors. eta vs tors. theta energy: -1.393 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: 6 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -811.636013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.636013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.636013 (E_RNA) where: Base-Base interactions energy: -552.735 where: short stacking energy: -249.611 Base-Backbone interact. energy: -0.261 local terms energy: -258.639585 where: bonds (distance) C4'-P energy: -46.971 bonds (distance) P-C4' energy: -42.397 flat angles C4'-P-C4' energy: -54.704 flat angles P-C4'-P energy: -37.469 tors. eta vs tors. theta energy: -77.099 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: 2 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -764.317711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.317711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.317711 (E_RNA) where: Base-Base interactions energy: -540.157 where: short stacking energy: -230.112 Base-Backbone interact. energy: 1.566 local terms energy: -225.726196 where: bonds (distance) C4'-P energy: -30.964 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -30.789 tors. eta vs tors. theta energy: -64.056 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: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -726.556030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.556030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.556030 (E_RNA) where: Base-Base interactions energy: -489.809 where: short stacking energy: -194.888 Base-Backbone interact. energy: -1.644 local terms energy: -235.102943 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -34.451 tors. eta vs tors. theta energy: -62.307 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: 10 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -685.937656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.937656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.937656 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -193.069 Base-Backbone interact. energy: -0.216 local terms energy: -228.675843 where: bonds (distance) C4'-P energy: -46.594 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -47.227 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -56.880 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: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -624.082292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.082292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.082292 (E_RNA) where: Base-Base interactions energy: -422.287 where: short stacking energy: -189.580 Base-Backbone interact. energy: -0.389 local terms energy: -201.406077 where: bonds (distance) C4'-P energy: -36.539 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -27.900 tors. eta vs tors. theta energy: -49.730 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: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -520.866144 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.866144 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.866144 (E_RNA) where: Base-Base interactions energy: -333.796 where: short stacking energy: -156.107 Base-Backbone interact. energy: -1.022 local terms energy: -186.047900 where: bonds (distance) C4'-P energy: -38.135 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -36.029 flat angles P-C4'-P energy: -25.918 tors. eta vs tors. theta energy: -38.548 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: 8 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -515.009368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.009368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.009368 (E_RNA) where: Base-Base interactions energy: -337.329 where: short stacking energy: -160.855 Base-Backbone interact. energy: -0.576 local terms energy: -177.104208 where: bonds (distance) C4'-P energy: -32.745 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -28.090 tors. eta vs tors. theta energy: -30.568 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: 7 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -410.607306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.607306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.607306 (E_RNA) where: Base-Base interactions energy: -250.485 where: short stacking energy: -130.314 Base-Backbone interact. energy: 0.784 local terms energy: -160.906987 where: bonds (distance) C4'-P energy: -31.435 bonds (distance) P-C4' energy: -45.020 flat angles C4'-P-C4' energy: -39.643 flat angles P-C4'-P energy: -29.444 tors. eta vs tors. theta energy: -15.364 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: 5 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -264.435940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.435940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.435940 (E_RNA) where: Base-Base interactions energy: -135.895 where: short stacking energy: -81.161 Base-Backbone interact. energy: 1.396 local terms energy: -129.936969 where: bonds (distance) C4'-P energy: -30.209 bonds (distance) P-C4' energy: -39.580 flat angles C4'-P-C4' energy: -32.829 flat angles P-C4'-P energy: -29.044 tors. eta vs tors. theta energy: 1.726 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: 10, replica: 1 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -195.120060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.120060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.120060 (E_RNA) where: Base-Base interactions energy: -60.167 where: short stacking energy: -57.131 Base-Backbone interact. energy: -0.015 local terms energy: -134.937626 where: bonds (distance) C4'-P energy: -35.241 bonds (distance) P-C4' energy: -48.798 flat angles C4'-P-C4' energy: -36.485 flat angles P-C4'-P energy: -16.367 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: 6 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -819.129922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.129922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.129922 (E_RNA) where: Base-Base interactions energy: -572.288 where: short stacking energy: -255.139 Base-Backbone interact. energy: -0.606 local terms energy: -246.236328 where: bonds (distance) C4'-P energy: -35.645 bonds (distance) P-C4' energy: -48.529 flat angles C4'-P-C4' energy: -56.722 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -77.381 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: 2, replica: 2 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -764.214236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.214236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.214236 (E_RNA) where: Base-Base interactions energy: -514.793 where: short stacking energy: -227.464 Base-Backbone interact. energy: -0.273 local terms energy: -249.148876 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -43.376 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -35.488 tors. eta vs tors. theta energy: -71.254 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: 3, replica: 3 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -713.747944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.747944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.747944 (E_RNA) where: Base-Base interactions energy: -484.468 where: short stacking energy: -203.157 Base-Backbone interact. energy: -0.546 local terms energy: -228.734523 where: bonds (distance) C4'-P energy: -41.245 bonds (distance) P-C4' energy: -48.964 flat angles C4'-P-C4' energy: -52.642 flat angles P-C4'-P energy: -24.158 tors. eta vs tors. theta energy: -61.725 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: 4, replica: 10 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -688.774811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.774811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.774811 (E_RNA) where: Base-Base interactions energy: -463.236 where: short stacking energy: -197.640 Base-Backbone interact. energy: -0.395 local terms energy: -225.143354 where: bonds (distance) C4'-P energy: -41.118 bonds (distance) P-C4' energy: -50.327 flat angles C4'-P-C4' energy: -46.411 flat angles P-C4'-P energy: -25.170 tors. eta vs tors. theta energy: -62.117 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: 9 ===================================== Write number: 274 Temperature: 1.100000 Total energy: -616.369826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.369826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.369826 (E_RNA) where: Base-Base interactions energy: -415.569 where: short stacking energy: -180.587 Base-Backbone interact. energy: 0.481 local terms energy: -201.281835 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -41.271 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -44.445 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: 6, replica: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -534.712889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.712889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.712889 (E_RNA) where: Base-Base interactions energy: -342.868 where: short stacking energy: -173.298 Base-Backbone interact. energy: 1.429 local terms energy: -193.274114 where: bonds (distance) C4'-P energy: -32.743 bonds (distance) P-C4' energy: -49.042 flat angles C4'-P-C4' energy: -33.492 flat angles P-C4'-P energy: -33.781 tors. eta vs tors. theta energy: -44.216 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: 7, replica: 8 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -534.587140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.587140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.587140 (E_RNA) where: Base-Base interactions energy: -339.797 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.611 local terms energy: -194.179224 where: bonds (distance) C4'-P energy: -48.895 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -38.792 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: 8, replica: 7 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -401.916705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.916705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.916705 (E_RNA) where: Base-Base interactions energy: -259.351 where: short stacking energy: -126.858 Base-Backbone interact. energy: 1.735 local terms energy: -144.300726 where: bonds (distance) C4'-P energy: -32.657 bonds (distance) P-C4' energy: -30.054 flat angles C4'-P-C4' energy: -36.994 flat angles P-C4'-P energy: -21.838 tors. eta vs tors. theta energy: -22.759 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: 1 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -261.260148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.260148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.260148 (E_RNA) where: Base-Base interactions energy: -131.502 where: short stacking energy: -92.111 Base-Backbone interact. energy: 0.493 local terms energy: -130.251848 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -29.582 flat angles C4'-P-C4' energy: -32.192 flat angles P-C4'-P energy: -22.692 tors. eta vs tors. theta energy: -6.174 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: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -265.789796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.789796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.789796 (E_RNA) where: Base-Base interactions energy: -147.550 where: short stacking energy: -89.679 Base-Backbone interact. energy: -0.661 local terms energy: -117.579181 where: bonds (distance) C4'-P energy: -28.902 bonds (distance) P-C4' energy: -32.827 flat angles C4'-P-C4' energy: -36.764 flat angles P-C4'-P energy: -16.595 tors. eta vs tors. theta energy: -2.492 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: 1, replica: 6 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -818.387579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.387579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.387579 (E_RNA) where: Base-Base interactions energy: -569.439 where: short stacking energy: -255.095 Base-Backbone interact. energy: 0.146 local terms energy: -249.093830 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -53.902 flat angles C4'-P-C4' energy: -44.305 flat angles P-C4'-P energy: -33.304 tors. eta vs tors. theta energy: -74.029 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: 2, replica: 2 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -755.343267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.343267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.343267 (E_RNA) where: Base-Base interactions energy: -517.037 where: short stacking energy: -230.112 Base-Backbone interact. energy: -0.169 local terms energy: -238.137139 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -45.927 flat angles P-C4'-P energy: -37.626 tors. eta vs tors. theta energy: -68.901 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: 3, replica: 3 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -724.597357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.597357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.597357 (E_RNA) where: Base-Base interactions energy: -490.289 where: short stacking energy: -210.004 Base-Backbone interact. energy: -0.799 local terms energy: -233.509357 where: bonds (distance) C4'-P energy: -33.813 bonds (distance) P-C4' energy: -51.123 flat angles C4'-P-C4' energy: -44.408 flat angles P-C4'-P energy: -37.013 tors. eta vs tors. theta energy: -67.151 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: 4, replica: 10 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -705.655758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.655758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.655758 (E_RNA) where: Base-Base interactions energy: -470.615 where: short stacking energy: -211.099 Base-Backbone interact. energy: -1.249 local terms energy: -233.791945 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -51.367 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -36.087 tors. eta vs tors. theta energy: -63.030 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -622.128668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.128668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.128668 (E_RNA) where: Base-Base interactions energy: -418.106 where: short stacking energy: -185.834 Base-Backbone interact. energy: -1.734 local terms energy: -202.289037 where: bonds (distance) C4'-P energy: -30.486 bonds (distance) P-C4' energy: -48.462 flat angles C4'-P-C4' energy: -44.794 flat angles P-C4'-P energy: -30.430 tors. eta vs tors. theta energy: -48.118 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: 6, replica: 8 ===================================== Write number: 275 Temperature: 1.150000 Total energy: -523.589272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.589272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.589272 (E_RNA) where: Base-Base interactions energy: -331.985 where: short stacking energy: -161.060 Base-Backbone interact. energy: -1.117 local terms energy: -190.487199 where: bonds (distance) C4'-P energy: -39.589 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -44.512 flat angles P-C4'-P energy: -26.769 tors. eta vs tors. theta energy: -41.412 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: 7, replica: 4 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -523.546894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.546894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.546894 (E_RNA) where: Base-Base interactions energy: -340.641 where: short stacking energy: -156.308 Base-Backbone interact. energy: -1.852 local terms energy: -181.053572 where: bonds (distance) C4'-P energy: -28.837 bonds (distance) P-C4' energy: -43.874 flat angles C4'-P-C4' energy: -43.157 flat angles P-C4'-P energy: -23.824 tors. eta vs tors. theta energy: -41.361 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: 8, replica: 7 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -402.172921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.172921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.172921 (E_RNA) where: Base-Base interactions energy: -247.623 where: short stacking energy: -111.548 Base-Backbone interact. energy: -0.679 local terms energy: -153.870554 where: bonds (distance) C4'-P energy: -41.150 bonds (distance) P-C4' energy: -44.655 flat angles C4'-P-C4' energy: -32.182 flat angles P-C4'-P energy: -17.309 tors. eta vs tors. theta energy: -18.575 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: 1 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -272.296602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.296602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.296602 (E_RNA) where: Base-Base interactions energy: -129.181 where: short stacking energy: -62.634 Base-Backbone interact. energy: -0.384 local terms energy: -142.731576 where: bonds (distance) C4'-P energy: -42.663 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -38.925 flat angles P-C4'-P energy: -22.805 tors. eta vs tors. theta energy: 3.744 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: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -258.242674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.242674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.242674 (E_RNA) where: Base-Base interactions energy: -121.340 where: short stacking energy: -76.447 Base-Backbone interact. energy: 0.002 local terms energy: -136.904466 where: bonds (distance) C4'-P energy: -41.271 bonds (distance) P-C4' energy: -45.518 flat angles C4'-P-C4' energy: -32.382 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -1.772 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: 6 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -826.588980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.588980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.588980 (E_RNA) where: Base-Base interactions energy: -563.853 where: short stacking energy: -250.974 Base-Backbone interact. energy: -0.392 local terms energy: -262.343722 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -51.917 flat angles C4'-P-C4' energy: -56.070 flat angles P-C4'-P energy: -32.588 tors. eta vs tors. theta energy: -74.924 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: 2, replica: 2 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -756.473236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.473236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.473236 (E_RNA) where: Base-Base interactions energy: -516.416 where: short stacking energy: -215.289 Base-Backbone interact. energy: -1.104 local terms energy: -238.952859 where: bonds (distance) C4'-P energy: -42.928 bonds (distance) P-C4' energy: -46.397 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -65.687 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: 10 ===================================== Write number: 276 Temperature: 1.000000 Total energy: -717.587793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.587793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.587793 (E_RNA) where: Base-Base interactions energy: -487.444 where: short stacking energy: -217.993 Base-Backbone interact. energy: -0.981 local terms energy: -229.163427 where: bonds (distance) C4'-P energy: -43.882 bonds (distance) P-C4' energy: -39.987 flat angles C4'-P-C4' energy: -48.350 flat angles P-C4'-P energy: -28.963 tors. eta vs tors. theta energy: -67.981 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: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -709.534642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.534642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.534642 (E_RNA) where: Base-Base interactions energy: -479.162 where: short stacking energy: -217.792 Base-Backbone interact. energy: 0.545 local terms energy: -230.917697 where: bonds (distance) C4'-P energy: -48.125 bonds (distance) P-C4' energy: -43.698 flat angles C4'-P-C4' energy: -50.309 flat angles P-C4'-P energy: -23.056 tors. eta vs tors. theta energy: -65.729 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: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -626.452915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.452915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.452915 (E_RNA) where: Base-Base interactions energy: -419.995 where: short stacking energy: -178.300 Base-Backbone interact. energy: -0.604 local terms energy: -205.854116 where: bonds (distance) C4'-P energy: -38.486 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -43.792 flat angles P-C4'-P energy: -33.110 tors. eta vs tors. theta energy: -42.497 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: 8 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.856426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.856426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.856426 (E_RNA) where: Base-Base interactions energy: -385.645 where: short stacking energy: -150.555 Base-Backbone interact. energy: 0.115 local terms energy: -188.326875 where: bonds (distance) C4'-P energy: -33.008 bonds (distance) P-C4' energy: -43.817 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -28.861 tors. eta vs tors. theta energy: -41.206 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: 7, replica: 4 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -461.232223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.232223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.232223 (E_RNA) where: Base-Base interactions energy: -289.180 where: short stacking energy: -134.584 Base-Backbone interact. energy: -1.328 local terms energy: -170.723627 where: bonds (distance) C4'-P energy: -33.887 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.772 tors. eta vs tors. theta energy: -30.081 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: 8, replica: 7 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -399.651791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.651791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.651791 (E_RNA) where: Base-Base interactions energy: -246.507 where: short stacking energy: -106.832 Base-Backbone interact. energy: -0.198 local terms energy: -152.947080 where: bonds (distance) C4'-P energy: -41.708 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -39.233 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -10.914 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: 276 Temperature: 1.300000 Total energy: -328.259142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.259142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.259142 (E_RNA) where: Base-Base interactions energy: -165.444 where: short stacking energy: -98.195 Base-Backbone interact. energy: -0.241 local terms energy: -162.573674 where: bonds (distance) C4'-P energy: -40.594 bonds (distance) P-C4' energy: -47.323 flat angles C4'-P-C4' energy: -38.065 flat angles P-C4'-P energy: -17.011 tors. eta vs tors. theta energy: -19.582 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: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -267.400963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.400963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.400963 (E_RNA) where: Base-Base interactions energy: -123.129 where: short stacking energy: -77.881 Base-Backbone interact. energy: 1.531 local terms energy: -145.802987 where: bonds (distance) C4'-P energy: -39.286 bonds (distance) P-C4' energy: -44.181 flat angles C4'-P-C4' energy: -33.973 flat angles P-C4'-P energy: -22.961 tors. eta vs tors. theta energy: -5.401 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: 6 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -815.445653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.445653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.445653 (E_RNA) where: Base-Base interactions energy: -554.614 where: short stacking energy: -241.713 Base-Backbone interact. energy: -0.021 local terms energy: -260.810538 where: bonds (distance) C4'-P energy: -48.053 bonds (distance) P-C4' energy: -48.199 flat angles C4'-P-C4' energy: -53.363 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -72.939 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: 2, replica: 2 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -749.698596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.698596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.698596 (E_RNA) where: Base-Base interactions energy: -519.416 where: short stacking energy: -235.102 Base-Backbone interact. energy: -0.009 local terms energy: -230.273004 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -49.498 flat angles C4'-P-C4' energy: -49.146 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -63.339 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: 3, replica: 10 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -732.098896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.098896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.098896 (E_RNA) where: Base-Base interactions energy: -497.125 where: short stacking energy: -212.244 Base-Backbone interact. energy: -0.369 local terms energy: -234.604747 where: bonds (distance) C4'-P energy: -36.223 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -47.863 flat angles P-C4'-P energy: -30.212 tors. eta vs tors. theta energy: -71.655 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -704.311224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.311224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.311224 (E_RNA) where: Base-Base interactions energy: -474.932 where: short stacking energy: -207.880 Base-Backbone interact. energy: -0.635 local terms energy: -228.744633 where: bonds (distance) C4'-P energy: -42.847 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -50.535 flat angles P-C4'-P energy: -24.898 tors. eta vs tors. theta energy: -60.363 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: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -607.520814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.520814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.520814 (E_RNA) where: Base-Base interactions energy: -421.188 where: short stacking energy: -171.443 Base-Backbone interact. energy: 0.406 local terms energy: -186.738668 where: bonds (distance) C4'-P energy: -45.925 bonds (distance) P-C4' energy: -37.553 flat angles C4'-P-C4' energy: -28.204 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -43.482 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: 8 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -578.058955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.058955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.058955 (E_RNA) where: Base-Base interactions energy: -380.738 where: short stacking energy: -152.776 Base-Backbone interact. energy: -2.154 local terms energy: -195.166738 where: bonds (distance) C4'-P energy: -41.474 bonds (distance) P-C4' energy: -46.373 flat angles C4'-P-C4' energy: -45.760 flat angles P-C4'-P energy: -23.338 tors. eta vs tors. theta energy: -38.221 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: 4 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -511.870879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.870879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.870879 (E_RNA) where: Base-Base interactions energy: -307.766 where: short stacking energy: -156.655 Base-Backbone interact. energy: -0.491 local terms energy: -203.613100 where: bonds (distance) C4'-P energy: -40.120 bonds (distance) P-C4' energy: -50.132 flat angles C4'-P-C4' energy: -47.797 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -46.296 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: 8, replica: 7 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -383.727505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.727505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.727505 (E_RNA) where: Base-Base interactions energy: -241.865 where: short stacking energy: -101.392 Base-Backbone interact. energy: 2.095 local terms energy: -143.957770 where: bonds (distance) C4'-P energy: -35.473 bonds (distance) P-C4' energy: -34.810 flat angles C4'-P-C4' energy: -32.868 flat angles P-C4'-P energy: -25.050 tors. eta vs tors. theta energy: -15.757 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -286.855550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.855550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.855550 (E_RNA) where: Base-Base interactions energy: -139.201 where: short stacking energy: -77.766 Base-Backbone interact. energy: 3.177 local terms energy: -150.831425 where: bonds (distance) C4'-P energy: -38.426 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -45.358 flat angles P-C4'-P energy: -17.323 tors. eta vs tors. theta energy: -9.266 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: 10, replica: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -266.166150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.166150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.166150 (E_RNA) where: Base-Base interactions energy: -135.011 where: short stacking energy: -90.665 Base-Backbone interact. energy: -0.797 local terms energy: -130.358645 where: bonds (distance) C4'-P energy: -34.093 bonds (distance) P-C4' energy: -39.458 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -16.593 tors. eta vs tors. theta energy: -3.194 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: 1, replica: 6 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -822.692841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.692841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.692841 (E_RNA) where: Base-Base interactions energy: -559.679 where: short stacking energy: -241.703 Base-Backbone interact. energy: -0.969 local terms energy: -262.044991 where: bonds (distance) C4'-P energy: -44.621 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -54.954 flat angles P-C4'-P energy: -37.606 tors. eta vs tors. theta energy: -75.014 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: 2, replica: 2 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -751.622717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.622717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.622717 (E_RNA) where: Base-Base interactions energy: -519.546 where: short stacking energy: -227.672 Base-Backbone interact. energy: 1.132 local terms energy: -233.208259 where: bonds (distance) C4'-P energy: -47.245 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -50.187 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -66.558 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -716.553967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.553967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.553967 (E_RNA) where: Base-Base interactions energy: -471.954 where: short stacking energy: -209.254 Base-Backbone interact. energy: -0.756 local terms energy: -243.844153 where: bonds (distance) C4'-P energy: -45.142 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -54.940 flat angles P-C4'-P energy: -33.449 tors. eta vs tors. theta energy: -64.040 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: 4, replica: 10 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -702.857175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.857175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.857175 (E_RNA) where: Base-Base interactions energy: -467.432 where: short stacking energy: -214.384 Base-Backbone interact. energy: -0.430 local terms energy: -234.995174 where: bonds (distance) C4'-P energy: -42.031 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -52.337 flat angles P-C4'-P energy: -29.204 tors. eta vs tors. theta energy: -66.997 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: 8 ===================================== Write number: 278 Temperature: 1.100000 Total energy: -614.375592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.375592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.375592 (E_RNA) where: Base-Base interactions energy: -408.064 where: short stacking energy: -172.362 Base-Backbone interact. energy: -1.109 local terms energy: -205.202558 where: bonds (distance) C4'-P energy: -47.695 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -33.246 tors. eta vs tors. theta energy: -44.881 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: 6, replica: 9 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -591.802481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.802481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.802481 (E_RNA) where: Base-Base interactions energy: -402.268 where: short stacking energy: -152.800 Base-Backbone interact. energy: -2.159 local terms energy: -187.376293 where: bonds (distance) C4'-P energy: -36.729 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -46.645 flat angles P-C4'-P energy: -28.112 tors. eta vs tors. theta energy: -39.757 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: 7, replica: 4 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -550.686063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.686063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.686063 (E_RNA) where: Base-Base interactions energy: -357.119 where: short stacking energy: -180.721 Base-Backbone interact. energy: 1.324 local terms energy: -194.891788 where: bonds (distance) C4'-P energy: -40.713 bonds (distance) P-C4' energy: -43.614 flat angles C4'-P-C4' energy: -40.899 flat angles P-C4'-P energy: -21.455 tors. eta vs tors. theta energy: -48.211 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: 8, replica: 7 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -403.703669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.703669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.703669 (E_RNA) where: Base-Base interactions energy: -250.383 where: short stacking energy: -114.258 Base-Backbone interact. energy: -0.680 local terms energy: -152.641529 where: bonds (distance) C4'-P energy: -34.776 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -30.611 flat angles P-C4'-P energy: -19.462 tors. eta vs tors. theta energy: -26.238 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -285.962870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.962870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.962870 (E_RNA) where: Base-Base interactions energy: -139.767 where: short stacking energy: -71.739 Base-Backbone interact. energy: -0.190 local terms energy: -146.005454 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -41.540 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -8.621 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: 10, replica: 5 ===================================== Write number: 278 Temperature: 1.350000 Total energy: -258.980453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.980453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.980453 (E_RNA) where: Base-Base interactions energy: -107.835 where: short stacking energy: -66.594 Base-Backbone interact. energy: -0.311 local terms energy: -150.834651 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -51.220 flat angles C4'-P-C4' energy: -29.936 flat angles P-C4'-P energy: -19.966 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: 1, replica: 6 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -822.409782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.409782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.409782 (E_RNA) where: Base-Base interactions energy: -580.105 where: short stacking energy: -256.714 Base-Backbone interact. energy: -0.161 local terms energy: -242.144041 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -39.981 flat angles C4'-P-C4' energy: -49.613 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -80.381 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: 2, replica: 2 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -763.103296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.103296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.103296 (E_RNA) where: Base-Base interactions energy: -519.437 where: short stacking energy: -223.651 Base-Backbone interact. energy: -0.420 local terms energy: -243.246333 where: bonds (distance) C4'-P energy: -46.021 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -52.049 flat angles P-C4'-P energy: -32.427 tors. eta vs tors. theta energy: -70.437 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: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -714.143506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.143506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.143506 (E_RNA) where: Base-Base interactions energy: -483.546 where: short stacking energy: -207.193 Base-Backbone interact. energy: 0.893 local terms energy: -231.490487 where: bonds (distance) C4'-P energy: -31.806 bonds (distance) P-C4' energy: -48.005 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -35.647 tors. eta vs tors. theta energy: -65.761 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: 4, replica: 10 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -701.702189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.702189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.702189 (E_RNA) where: Base-Base interactions energy: -473.566 where: short stacking energy: -214.820 Base-Backbone interact. energy: -0.261 local terms energy: -227.875368 where: bonds (distance) C4'-P energy: -39.210 bonds (distance) P-C4' energy: -43.653 flat angles C4'-P-C4' energy: -46.438 flat angles P-C4'-P energy: -32.002 tors. eta vs tors. theta energy: -66.573 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: 8 ===================================== Write number: 279 Temperature: 1.100000 Total energy: -587.009907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.009907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.009907 (E_RNA) where: Base-Base interactions energy: -396.154 where: short stacking energy: -176.996 Base-Backbone interact. energy: -2.668 local terms energy: -188.187377 where: bonds (distance) C4'-P energy: -35.373 bonds (distance) P-C4' energy: -33.168 flat angles C4'-P-C4' energy: -44.720 flat angles P-C4'-P energy: -33.584 tors. eta vs tors. theta energy: -41.342 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: 6, replica: 9 ===================================== Write number: 279 Temperature: 1.150000 Total energy: -594.070101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.070101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.070101 (E_RNA) where: Base-Base interactions energy: -404.581 where: short stacking energy: -158.739 Base-Backbone interact. energy: -2.040 local terms energy: -187.449650 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -47.501 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -27.424 tors. eta vs tors. theta energy: -30.576 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: 4 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -536.016561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.016561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.016561 (E_RNA) where: Base-Base interactions energy: -335.041 where: short stacking energy: -156.553 Base-Backbone interact. energy: -0.805 local terms energy: -200.169951 where: bonds (distance) C4'-P energy: -41.125 bonds (distance) P-C4' energy: -40.735 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -28.338 tors. eta vs tors. theta energy: -48.629 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: 8, replica: 7 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -375.017792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.017792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.017792 (E_RNA) where: Base-Base interactions energy: -205.067 where: short stacking energy: -91.332 Base-Backbone interact. energy: 0.657 local terms energy: -170.607846 where: bonds (distance) C4'-P energy: -35.049 bonds (distance) P-C4' energy: -44.950 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -34.334 tors. eta vs tors. theta energy: -17.686 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: 279 Temperature: 1.300000 Total energy: -274.792517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.792517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.792517 (E_RNA) where: Base-Base interactions energy: -127.277 where: short stacking energy: -60.494 Base-Backbone interact. energy: -1.338 local terms energy: -146.177296 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -33.233 flat angles P-C4'-P energy: -22.950 tors. eta vs tors. theta energy: -4.995 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: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -255.855676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.855676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.855676 (E_RNA) where: Base-Base interactions energy: -133.151 where: short stacking energy: -66.155 Base-Backbone interact. energy: -0.569 local terms energy: -122.135854 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -34.644 flat angles C4'-P-C4' energy: -33.253 flat angles P-C4'-P energy: -15.640 tors. eta vs tors. theta energy: -1.204 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: 6 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -822.571610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.571610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.571610 (E_RNA) where: Base-Base interactions energy: -558.301 where: short stacking energy: -255.431 Base-Backbone interact. energy: 0.603 local terms energy: -264.873231 where: bonds (distance) C4'-P energy: -49.495 bonds (distance) P-C4' energy: -46.764 flat angles C4'-P-C4' energy: -54.849 flat angles P-C4'-P energy: -37.136 tors. eta vs tors. theta energy: -76.629 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: 2 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -766.857765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.857765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.857765 (E_RNA) where: Base-Base interactions energy: -511.144 where: short stacking energy: -238.502 Base-Backbone interact. energy: -0.769 local terms energy: -254.945097 where: bonds (distance) C4'-P energy: -52.886 bonds (distance) P-C4' energy: -45.683 flat angles C4'-P-C4' energy: -49.264 flat angles P-C4'-P energy: -36.492 tors. eta vs tors. theta energy: -70.620 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: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -718.699926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.699926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.699926 (E_RNA) where: Base-Base interactions energy: -491.354 where: short stacking energy: -202.212 Base-Backbone interact. energy: -0.859 local terms energy: -226.487583 where: bonds (distance) C4'-P energy: -40.526 bonds (distance) P-C4' energy: -43.574 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -37.678 tors. eta vs tors. theta energy: -58.332 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: 4, replica: 10 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -693.486316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.486316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.486316 (E_RNA) where: Base-Base interactions energy: -470.121 where: short stacking energy: -221.512 Base-Backbone interact. energy: -0.273 local terms energy: -223.092259 where: bonds (distance) C4'-P energy: -36.467 bonds (distance) P-C4' energy: -31.868 flat angles C4'-P-C4' energy: -52.727 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -69.050 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: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -628.456806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.456806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.456806 (E_RNA) where: Base-Base interactions energy: -414.902 where: short stacking energy: -188.250 Base-Backbone interact. energy: -1.721 local terms energy: -211.833407 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -52.268 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -44.731 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: 6, replica: 8 ===================================== Write number: 280 Temperature: 1.150000 Total energy: -544.094424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.094424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.094424 (E_RNA) where: Base-Base interactions energy: -358.910 where: short stacking energy: -147.337 Base-Backbone interact. energy: -1.272 local terms energy: -183.912203 where: bonds (distance) C4'-P energy: -34.537 bonds (distance) P-C4' energy: -39.132 flat angles C4'-P-C4' energy: -39.073 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -39.494 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: 7, replica: 4 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -510.212690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.212690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.212690 (E_RNA) where: Base-Base interactions energy: -348.288 where: short stacking energy: -165.764 Base-Backbone interact. energy: -0.929 local terms energy: -160.995544 where: bonds (distance) C4'-P energy: -26.733 bonds (distance) P-C4' energy: -34.408 flat angles C4'-P-C4' energy: -37.936 flat angles P-C4'-P energy: -25.091 tors. eta vs tors. theta energy: -36.827 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: 8, replica: 7 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -434.385191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.385191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.385191 (E_RNA) where: Base-Base interactions energy: -255.899 where: short stacking energy: -133.477 Base-Backbone interact. energy: 0.388 local terms energy: -178.874462 where: bonds (distance) C4'-P energy: -41.590 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -43.067 flat angles P-C4'-P energy: -33.926 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: 9, replica: 5 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -305.578468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.578468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.578468 (E_RNA) where: Base-Base interactions energy: -148.993 where: short stacking energy: -90.096 Base-Backbone interact. energy: 4.342 local terms energy: -160.927993 where: bonds (distance) C4'-P energy: -35.737 bonds (distance) P-C4' energy: -45.086 flat angles C4'-P-C4' energy: -38.755 flat angles P-C4'-P energy: -30.880 tors. eta vs tors. theta energy: -10.470 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: 10, replica: 1 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -261.249543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.249543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.249543 (E_RNA) where: Base-Base interactions energy: -110.427 where: short stacking energy: -62.669 Base-Backbone interact. energy: -0.532 local terms energy: -150.290850 where: bonds (distance) C4'-P energy: -37.620 bonds (distance) P-C4' energy: -43.977 flat angles C4'-P-C4' energy: -42.843 flat angles P-C4'-P energy: -17.624 tors. eta vs tors. theta energy: -8.227 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: 6 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -828.187128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.187128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.187128 (E_RNA) where: Base-Base interactions energy: -564.387 where: short stacking energy: -258.454 Base-Backbone interact. energy: -1.344 local terms energy: -262.456060 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -54.357 flat angles C4'-P-C4' energy: -51.796 flat angles P-C4'-P energy: -36.847 tors. eta vs tors. theta energy: -74.202 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: 2, replica: 2 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -777.013710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.013710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.013710 (E_RNA) where: Base-Base interactions energy: -526.918 where: short stacking energy: -238.314 Base-Backbone interact. energy: -0.556 local terms energy: -249.539411 where: bonds (distance) C4'-P energy: -44.668 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -54.801 flat angles P-C4'-P energy: -29.330 tors. eta vs tors. theta energy: -70.074 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: 3, replica: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -734.046684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.046684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.046684 (E_RNA) where: Base-Base interactions energy: -500.761 where: short stacking energy: -223.755 Base-Backbone interact. energy: -1.140 local terms energy: -232.145586 where: bonds (distance) C4'-P energy: -47.451 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -44.146 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -65.794 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: 10 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -705.994971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.994971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.994971 (E_RNA) where: Base-Base interactions energy: -481.891 where: short stacking energy: -216.048 Base-Backbone interact. energy: -0.080 local terms energy: -224.023526 where: bonds (distance) C4'-P energy: -41.112 bonds (distance) P-C4' energy: -39.485 flat angles C4'-P-C4' energy: -48.818 flat angles P-C4'-P energy: -31.850 tors. eta vs tors. theta energy: -62.758 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: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -618.895932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.895932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.895932 (E_RNA) where: Base-Base interactions energy: -429.542 where: short stacking energy: -173.003 Base-Backbone interact. energy: 5.164 local terms energy: -194.518408 where: bonds (distance) C4'-P energy: -38.469 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -47.411 flat angles P-C4'-P energy: -29.118 tors. eta vs tors. theta energy: -40.803 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: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -532.970873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.970873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.970873 (E_RNA) where: Base-Base interactions energy: -341.115 where: short stacking energy: -166.318 Base-Backbone interact. energy: 3.678 local terms energy: -195.533434 where: bonds (distance) C4'-P energy: -49.702 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -31.786 flat angles P-C4'-P energy: -21.327 tors. eta vs tors. theta energy: -47.749 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: 7, replica: 8 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -502.890954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.890954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.890954 (E_RNA) where: Base-Base interactions energy: -315.175 where: short stacking energy: -133.959 Base-Backbone interact. energy: 3.716 local terms energy: -191.432472 where: bonds (distance) C4'-P energy: -45.283 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -44.472 flat angles P-C4'-P energy: -29.483 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: 8, replica: 7 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -410.893124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.893124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.893124 (E_RNA) where: Base-Base interactions energy: -252.912 where: short stacking energy: -135.651 Base-Backbone interact. energy: -0.577 local terms energy: -157.403353 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -39.473 flat angles C4'-P-C4' energy: -29.943 flat angles P-C4'-P energy: -24.659 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: 9, replica: 5 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -283.545667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.545667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.545667 (E_RNA) where: Base-Base interactions energy: -128.981 where: short stacking energy: -78.293 Base-Backbone interact. energy: -1.592 local terms energy: -152.972241 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -40.354 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -29.604 tors. eta vs tors. theta energy: -5.785 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: 10, replica: 1 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -243.554903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.554903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.554903 (E_RNA) where: Base-Base interactions energy: -111.184 where: short stacking energy: -71.981 Base-Backbone interact. energy: 0.149 local terms energy: -132.520127 where: bonds (distance) C4'-P energy: -38.436 bonds (distance) P-C4' energy: -39.814 flat angles C4'-P-C4' energy: -37.024 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: -1.164 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: 1, replica: 2 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -790.576945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.576945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.576945 (E_RNA) where: Base-Base interactions energy: -530.292 where: short stacking energy: -240.919 Base-Backbone interact. energy: -1.400 local terms energy: -258.885500 where: bonds (distance) C4'-P energy: -54.023 bonds (distance) P-C4' energy: -49.617 flat angles C4'-P-C4' energy: -48.113 flat angles P-C4'-P energy: -35.285 tors. eta vs tors. theta energy: -71.848 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: 2, replica: 6 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -793.882655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.882655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.882655 (E_RNA) where: Base-Base interactions energy: -530.139 where: short stacking energy: -242.333 Base-Backbone interact. energy: 0.087 local terms energy: -263.830019 where: bonds (distance) C4'-P energy: -48.805 bonds (distance) P-C4' energy: -46.080 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -37.980 tors. eta vs tors. theta energy: -80.489 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: 10 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -721.005417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.005417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.005417 (E_RNA) where: Base-Base interactions energy: -487.260 where: short stacking energy: -220.675 Base-Backbone interact. energy: -1.566 local terms energy: -232.180030 where: bonds (distance) C4'-P energy: -45.485 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -48.613 flat angles P-C4'-P energy: -25.522 tors. eta vs tors. theta energy: -68.265 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: 3 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -720.808029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.808029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.808029 (E_RNA) where: Base-Base interactions energy: -490.545 where: short stacking energy: -210.544 Base-Backbone interact. energy: -1.017 local terms energy: -229.246740 where: bonds (distance) C4'-P energy: -47.827 bonds (distance) P-C4' energy: -39.834 flat angles C4'-P-C4' energy: -46.793 flat angles P-C4'-P energy: -32.576 tors. eta vs tors. theta energy: -62.216 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: 9 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -608.653965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653965 (E_RNA) where: Base-Base interactions energy: -419.208 where: short stacking energy: -170.285 Base-Backbone interact. energy: 1.095 local terms energy: -190.540208 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -42.502 flat angles P-C4'-P energy: -18.945 tors. eta vs tors. theta energy: -41.295 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: 6, replica: 4 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -538.991652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.991652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.991652 (E_RNA) where: Base-Base interactions energy: -342.258 where: short stacking energy: -162.500 Base-Backbone interact. energy: -1.188 local terms energy: -195.545172 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -40.458 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -40.371 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: 7, replica: 8 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -503.574622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.574622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.574622 (E_RNA) where: Base-Base interactions energy: -308.409 where: short stacking energy: -139.554 Base-Backbone interact. energy: 0.005 local terms energy: -195.170672 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -42.769 flat angles C4'-P-C4' energy: -49.799 flat angles P-C4'-P energy: -30.951 tors. eta vs tors. theta energy: -30.395 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: 8, replica: 7 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -384.830617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.830617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.830617 (E_RNA) where: Base-Base interactions energy: -232.486 where: short stacking energy: -102.025 Base-Backbone interact. energy: -0.494 local terms energy: -151.850697 where: bonds (distance) C4'-P energy: -32.953 bonds (distance) P-C4' energy: -40.293 flat angles C4'-P-C4' energy: -38.162 flat angles P-C4'-P energy: -26.198 tors. eta vs tors. theta energy: -14.245 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: 5 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -284.400035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.400035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.400035 (E_RNA) where: Base-Base interactions energy: -143.797 where: short stacking energy: -82.071 Base-Backbone interact. energy: 0.332 local terms energy: -140.934678 where: bonds (distance) C4'-P energy: -36.570 bonds (distance) P-C4' energy: -36.376 flat angles C4'-P-C4' energy: -26.520 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -13.111 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: 1 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -195.803280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.803280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.803280 (E_RNA) where: Base-Base interactions energy: -65.373 where: short stacking energy: -50.560 Base-Backbone interact. energy: -0.314 local terms energy: -130.115547 where: bonds (distance) C4'-P energy: -41.305 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -26.976 flat angles P-C4'-P energy: -18.736 tors. eta vs tors. theta energy: 0.295 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: 2 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -785.741361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.741361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.741361 (E_RNA) where: Base-Base interactions energy: -546.218 where: short stacking energy: -241.413 Base-Backbone interact. energy: -1.120 local terms energy: -238.404342 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -41.929 flat angles C4'-P-C4' energy: -55.087 flat angles P-C4'-P energy: -34.565 tors. eta vs tors. theta energy: -62.778 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: 2, replica: 6 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -800.981212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.981212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.981212 (E_RNA) where: Base-Base interactions energy: -550.293 where: short stacking energy: -243.578 Base-Backbone interact. energy: -0.412 local terms energy: -250.275938 where: bonds (distance) C4'-P energy: -47.872 bonds (distance) P-C4' energy: -42.608 flat angles C4'-P-C4' energy: -50.763 flat angles P-C4'-P energy: -32.120 tors. eta vs tors. theta energy: -76.913 Dist. restrs. and SS energy: 0.000 (S_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: 283 Temperature: 1.000000 Total energy: -718.753816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.753816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.753816 (E_RNA) where: Base-Base interactions energy: -481.078 where: short stacking energy: -232.270 Base-Backbone interact. energy: -0.335 local terms energy: -237.341496 where: bonds (distance) C4'-P energy: -43.257 bonds (distance) P-C4' energy: -44.922 flat angles C4'-P-C4' energy: -52.985 flat angles P-C4'-P energy: -25.100 tors. eta vs tors. theta energy: -71.078 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: 3 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -710.140816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.140816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.140816 (E_RNA) where: Base-Base interactions energy: -478.780 where: short stacking energy: -197.886 Base-Backbone interact. energy: -1.957 local terms energy: -229.403542 where: bonds (distance) C4'-P energy: -41.788 bonds (distance) P-C4' energy: -51.064 flat angles C4'-P-C4' energy: -43.426 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -61.988 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: 5, replica: 9 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -629.510201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.510201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.510201 (E_RNA) where: Base-Base interactions energy: -423.206 where: short stacking energy: -198.748 Base-Backbone interact. energy: -1.442 local terms energy: -204.862115 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -28.127 tors. eta vs tors. theta energy: -43.819 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: 6, replica: 4 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -563.039601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.039601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.039601 (E_RNA) where: Base-Base interactions energy: -357.321 where: short stacking energy: -177.199 Base-Backbone interact. energy: -0.353 local terms energy: -205.365891 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -27.386 tors. eta vs tors. theta energy: -52.865 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: 7, replica: 8 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -494.115133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.115133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.115133 (E_RNA) where: Base-Base interactions energy: -303.789 where: short stacking energy: -163.115 Base-Backbone interact. energy: -2.094 local terms energy: -188.232010 where: bonds (distance) C4'-P energy: -42.684 bonds (distance) P-C4' energy: -31.775 flat angles C4'-P-C4' energy: -45.017 flat angles P-C4'-P energy: -26.869 tors. eta vs tors. theta energy: -41.887 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: 8, replica: 7 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -402.496413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.496413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.496413 (E_RNA) where: Base-Base interactions energy: -240.614 where: short stacking energy: -127.253 Base-Backbone interact. energy: -0.078 local terms energy: -161.804894 where: bonds (distance) C4'-P energy: -35.468 bonds (distance) P-C4' energy: -37.441 flat angles C4'-P-C4' energy: -43.051 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -20.610 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: 9, replica: 5 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -329.912660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.912660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.912660 (E_RNA) where: Base-Base interactions energy: -166.111 where: short stacking energy: -96.449 Base-Backbone interact. energy: 0.514 local terms energy: -164.315681 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -35.375 flat angles C4'-P-C4' energy: -39.865 flat angles P-C4'-P energy: -30.387 tors. eta vs tors. theta energy: -17.733 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: 10, replica: 1 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -244.931254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.931254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.931254 (E_RNA) where: Base-Base interactions energy: -131.185 where: short stacking energy: -81.106 Base-Backbone interact. energy: -0.949 local terms energy: -112.797478 where: bonds (distance) C4'-P energy: -35.722 bonds (distance) P-C4' energy: -31.629 flat angles C4'-P-C4' energy: -32.673 flat angles P-C4'-P energy: -16.703 tors. eta vs tors. theta energy: 3.929 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: 6 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -819.877513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.877513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.877513 (E_RNA) where: Base-Base interactions energy: -569.408 where: short stacking energy: -245.802 Base-Backbone interact. energy: -0.683 local terms energy: -249.786286 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -44.787 flat angles C4'-P-C4' energy: -51.194 flat angles P-C4'-P energy: -36.523 tors. eta vs tors. theta energy: -74.102 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: 2, replica: 2 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -782.036801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.036801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.036801 (E_RNA) where: Base-Base interactions energy: -533.140 where: short stacking energy: -225.944 Base-Backbone interact. energy: -0.446 local terms energy: -248.450712 where: bonds (distance) C4'-P energy: -43.669 bonds (distance) P-C4' energy: -46.568 flat angles C4'-P-C4' energy: -49.913 flat angles P-C4'-P energy: -37.805 tors. eta vs tors. theta energy: -70.495 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -714.124230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.124230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.124230 (E_RNA) where: Base-Base interactions energy: -480.634 where: short stacking energy: -198.480 Base-Backbone interact. energy: -0.111 local terms energy: -233.378620 where: bonds (distance) C4'-P energy: -43.428 bonds (distance) P-C4' energy: -44.825 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -36.949 tors. eta vs tors. theta energy: -61.325 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: 4, replica: 10 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -710.280384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.280384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.280384 (E_RNA) where: Base-Base interactions energy: -476.122 where: short stacking energy: -212.306 Base-Backbone interact. energy: -0.914 local terms energy: -233.243924 where: bonds (distance) C4'-P energy: -38.516 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -51.607 flat angles P-C4'-P energy: -33.009 tors. eta vs tors. theta energy: -68.072 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -628.839971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.839971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.839971 (E_RNA) where: Base-Base interactions energy: -416.579 where: short stacking energy: -184.064 Base-Backbone interact. energy: -0.342 local terms energy: -211.918878 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -52.115 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -550.361314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.361314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.361314 (E_RNA) where: Base-Base interactions energy: -348.978 where: short stacking energy: -169.968 Base-Backbone interact. energy: 2.141 local terms energy: -203.524402 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -46.057 flat angles C4'-P-C4' energy: -46.589 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -53.198 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: 7, replica: 8 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -497.289891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.289891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.289891 (E_RNA) where: Base-Base interactions energy: -305.101 where: short stacking energy: -157.131 Base-Backbone interact. energy: 0.187 local terms energy: -192.376465 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -43.835 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -41.031 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: 7 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -365.814736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.814736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.814736 (E_RNA) where: Base-Base interactions energy: -209.447 where: short stacking energy: -112.744 Base-Backbone interact. energy: 0.841 local terms energy: -157.208533 where: bonds (distance) C4'-P energy: -31.745 bonds (distance) P-C4' energy: -36.883 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -13.931 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: 5 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -303.274049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.274049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.274049 (E_RNA) where: Base-Base interactions energy: -137.633 where: short stacking energy: -89.948 Base-Backbone interact. energy: 0.731 local terms energy: -166.372177 where: bonds (distance) C4'-P energy: -42.859 bonds (distance) P-C4' energy: -39.439 flat angles C4'-P-C4' energy: -42.566 flat angles P-C4'-P energy: -28.793 tors. eta vs tors. theta energy: -12.714 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: 10, replica: 1 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -270.139846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.139846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.139846 (E_RNA) where: Base-Base interactions energy: -136.998 where: short stacking energy: -72.940 Base-Backbone interact. energy: -1.821 local terms energy: -131.321024 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -43.879 flat angles C4'-P-C4' energy: -14.752 flat angles P-C4'-P energy: -24.344 tors. eta vs tors. theta energy: -1.696 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: 1, replica: 6 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -810.301266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.301266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.301266 (E_RNA) where: Base-Base interactions energy: -549.239 where: short stacking energy: -241.998 Base-Backbone interact. energy: -0.186 local terms energy: -260.876683 where: bonds (distance) C4'-P energy: -48.814 bonds (distance) P-C4' energy: -45.646 flat angles C4'-P-C4' energy: -55.010 flat angles P-C4'-P energy: -36.900 tors. eta vs tors. theta energy: -74.507 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: 2, replica: 2 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -782.320048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.320048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.320048 (E_RNA) where: Base-Base interactions energy: -532.493 where: short stacking energy: -230.993 Base-Backbone interact. energy: -0.644 local terms energy: -249.182708 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -44.480 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -36.414 tors. eta vs tors. theta energy: -69.310 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: 3, replica: 3 ===================================== Write number: 285 Temperature: 1.000000 Total energy: -716.503445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.503445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.503445 (E_RNA) where: Base-Base interactions energy: -491.167 where: short stacking energy: -217.165 Base-Backbone interact. energy: 2.090 local terms energy: -227.425981 where: bonds (distance) C4'-P energy: -41.891 bonds (distance) P-C4' energy: -49.346 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -37.272 tors. eta vs tors. theta energy: -53.934 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: 4, replica: 10 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -665.074381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.074381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.074381 (E_RNA) where: Base-Base interactions energy: -454.417 where: short stacking energy: -202.802 Base-Backbone interact. energy: -0.143 local terms energy: -210.513964 where: bonds (distance) C4'-P energy: -38.869 bonds (distance) P-C4' energy: -34.325 flat angles C4'-P-C4' energy: -39.871 flat angles P-C4'-P energy: -35.264 tors. eta vs tors. theta energy: -62.186 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: 9 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -631.861724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.861724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.861724 (E_RNA) where: Base-Base interactions energy: -433.254 where: short stacking energy: -177.021 Base-Backbone interact. energy: -0.288 local terms energy: -198.319290 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -38.962 flat angles C4'-P-C4' energy: -47.384 flat angles P-C4'-P energy: -33.210 tors. eta vs tors. theta energy: -45.740 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: 8 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -529.546386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.546386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.546386 (E_RNA) where: Base-Base interactions energy: -333.819 where: short stacking energy: -154.818 Base-Backbone interact. energy: -0.947 local terms energy: -194.780296 where: bonds (distance) C4'-P energy: -48.829 bonds (distance) P-C4' energy: -37.762 flat angles C4'-P-C4' energy: -46.324 flat angles P-C4'-P energy: -21.548 tors. eta vs tors. theta energy: -40.318 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: 4 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -516.090764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.090764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.090764 (E_RNA) where: Base-Base interactions energy: -344.396 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.773 local terms energy: -170.922036 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -37.492 flat angles C4'-P-C4' energy: -34.637 flat angles P-C4'-P energy: -23.072 tors. eta vs tors. theta energy: -45.395 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: 8, replica: 7 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -374.402013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.402013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.402013 (E_RNA) where: Base-Base interactions energy: -216.399 where: short stacking energy: -112.268 Base-Backbone interact. energy: -2.548 local terms energy: -155.454696 where: bonds (distance) C4'-P energy: -25.822 bonds (distance) P-C4' energy: -48.878 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -23.060 tors. eta vs tors. theta energy: -20.083 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: 9, replica: 5 ===================================== Write number: 285 Temperature: 1.300000 Total energy: -295.111571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.111571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.111571 (E_RNA) where: Base-Base interactions energy: -179.717 where: short stacking energy: -93.830 Base-Backbone interact. energy: -1.085 local terms energy: -114.309418 where: bonds (distance) C4'-P energy: -26.970 bonds (distance) P-C4' energy: -34.457 flat angles C4'-P-C4' energy: -29.758 flat angles P-C4'-P energy: -12.800 tors. eta vs tors. theta energy: -10.324 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: 10, replica: 1 ===================================== Write number: 285 Temperature: 1.350000 Total energy: -253.483114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.483114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.483114 (E_RNA) where: Base-Base interactions energy: -122.991 where: short stacking energy: -67.589 Base-Backbone interact. energy: -0.561 local terms energy: -129.930528 where: bonds (distance) C4'-P energy: -39.586 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -28.409 flat angles P-C4'-P energy: -23.937 tors. eta vs tors. theta energy: 6.598 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: 1, replica: 6 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -828.285751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.285751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.285751 (E_RNA) where: Base-Base interactions energy: -570.750 where: short stacking energy: -253.621 Base-Backbone interact. energy: -0.103 local terms energy: -257.432430 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -52.844 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -80.895 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: 2, replica: 2 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -780.755960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.755960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.755960 (E_RNA) where: Base-Base interactions energy: -550.762 where: short stacking energy: -232.285 Base-Backbone interact. energy: -0.178 local terms energy: -229.815436 where: bonds (distance) C4'-P energy: -33.958 bonds (distance) P-C4' energy: -42.410 flat angles C4'-P-C4' energy: -54.368 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -69.573 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: 3 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -735.146648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.146648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.146648 (E_RNA) where: Base-Base interactions energy: -497.407 where: short stacking energy: -215.306 Base-Backbone interact. energy: -2.068 local terms energy: -235.671050 where: bonds (distance) C4'-P energy: -48.336 bonds (distance) P-C4' energy: -45.949 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -32.983 tors. eta vs tors. theta energy: -62.573 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: 4, replica: 10 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -680.895421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.895421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.895421 (E_RNA) where: Base-Base interactions energy: -463.464 where: short stacking energy: -209.194 Base-Backbone interact. energy: -0.150 local terms energy: -217.280670 where: bonds (distance) C4'-P energy: -47.630 bonds (distance) P-C4' energy: -37.265 flat angles C4'-P-C4' energy: -45.230 flat angles P-C4'-P energy: -25.501 tors. eta vs tors. theta energy: -61.653 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: 286 Temperature: 1.100000 Total energy: -616.078699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.078699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.078699 (E_RNA) where: Base-Base interactions energy: -418.948 where: short stacking energy: -165.741 Base-Backbone interact. energy: -0.515 local terms energy: -196.615121 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -46.153 flat angles C4'-P-C4' energy: -41.804 flat angles P-C4'-P energy: -28.209 tors. eta vs tors. theta energy: -38.802 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: 8 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -528.732168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.732168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.732168 (E_RNA) where: Base-Base interactions energy: -340.532 where: short stacking energy: -146.639 Base-Backbone interact. energy: -1.599 local terms energy: -186.601203 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -40.177 flat angles C4'-P-C4' energy: -47.911 flat angles P-C4'-P energy: -26.475 tors. eta vs tors. theta energy: -37.146 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: 7, replica: 4 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -495.514694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.514694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.514694 (E_RNA) where: Base-Base interactions energy: -322.080 where: short stacking energy: -158.836 Base-Backbone interact. energy: -0.292 local terms energy: -173.142123 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -42.588 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -23.082 tors. eta vs tors. theta energy: -31.052 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: 8, replica: 7 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -383.706143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.706143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.706143 (E_RNA) where: Base-Base interactions energy: -224.952 where: short stacking energy: -119.836 Base-Backbone interact. energy: -0.311 local terms energy: -158.442392 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -35.141 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -18.089 tors. eta vs tors. theta energy: -23.206 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: 9, replica: 5 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -278.826383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.826383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.826383 (E_RNA) where: Base-Base interactions energy: -128.429 where: short stacking energy: -82.672 Base-Backbone interact. energy: -0.113 local terms energy: -150.284471 where: bonds (distance) C4'-P energy: -40.897 bonds (distance) P-C4' energy: -53.437 flat angles C4'-P-C4' energy: -29.206 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -0.221 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: 10, replica: 1 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -220.682420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.682420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.682420 (E_RNA) where: Base-Base interactions energy: -69.968 where: short stacking energy: -60.764 Base-Backbone interact. energy: -0.476 local terms energy: -150.239072 where: bonds (distance) C4'-P energy: -41.668 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -37.065 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: -4.443 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: 1, replica: 6 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -828.575771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.575771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.575771 (E_RNA) where: Base-Base interactions energy: -574.745 where: short stacking energy: -252.983 Base-Backbone interact. energy: 0.400 local terms energy: -254.231359 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -44.009 flat angles C4'-P-C4' energy: -51.735 flat angles P-C4'-P energy: -39.006 tors. eta vs tors. theta energy: -74.144 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: 2, replica: 2 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -794.686593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.686593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.686593 (E_RNA) where: Base-Base interactions energy: -540.129 where: short stacking energy: -246.349 Base-Backbone interact. energy: -1.060 local terms energy: -253.497352 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -45.043 flat angles C4'-P-C4' energy: -51.103 flat angles P-C4'-P energy: -37.092 tors. eta vs tors. theta energy: -72.661 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: 3, replica: 3 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -749.567376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.567376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.567376 (E_RNA) where: Base-Base interactions energy: -516.009 where: short stacking energy: -229.792 Base-Backbone interact. energy: -0.659 local terms energy: -232.899914 where: bonds (distance) C4'-P energy: -45.452 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -46.257 flat angles P-C4'-P energy: -31.512 tors. eta vs tors. theta energy: -69.802 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: 287 Temperature: 1.050000 Total energy: -677.708052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.708052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.708052 (E_RNA) where: Base-Base interactions energy: -439.854 where: short stacking energy: -193.840 Base-Backbone interact. energy: 0.643 local terms energy: -238.496595 where: bonds (distance) C4'-P energy: -52.472 bonds (distance) P-C4' energy: -43.208 flat angles C4'-P-C4' energy: -45.354 flat angles P-C4'-P energy: -35.174 tors. eta vs tors. theta energy: -62.290 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: 5, replica: 9 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -627.732629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.732629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.732629 (E_RNA) where: Base-Base interactions energy: -433.704 where: short stacking energy: -185.216 Base-Backbone interact. energy: -1.179 local terms energy: -192.849909 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -36.337 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -28.554 tors. eta vs tors. theta energy: -42.861 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: 6, replica: 8 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -524.365444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.365444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.365444 (E_RNA) where: Base-Base interactions energy: -341.227 where: short stacking energy: -151.273 Base-Backbone interact. energy: 0.300 local terms energy: -183.439044 where: bonds (distance) C4'-P energy: -38.541 bonds (distance) P-C4' energy: -34.985 flat angles C4'-P-C4' energy: -40.639 flat angles P-C4'-P energy: -34.420 tors. eta vs tors. theta energy: -34.854 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: 7, replica: 4 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -468.159286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.159286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.159286 (E_RNA) where: Base-Base interactions energy: -298.627 where: short stacking energy: -162.589 Base-Backbone interact. energy: 1.106 local terms energy: -170.637580 where: bonds (distance) C4'-P energy: -33.360 bonds (distance) P-C4' energy: -34.096 flat angles C4'-P-C4' energy: -33.929 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -40.895 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: 7 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -351.025213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.025213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.025213 (E_RNA) where: Base-Base interactions energy: -198.931 where: short stacking energy: -94.538 Base-Backbone interact. energy: -0.406 local terms energy: -151.688894 where: bonds (distance) C4'-P energy: -34.777 bonds (distance) P-C4' energy: -43.618 flat angles C4'-P-C4' energy: -30.469 flat angles P-C4'-P energy: -28.800 tors. eta vs tors. theta energy: -14.025 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: 9, replica: 5 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -283.397614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.397614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.397614 (E_RNA) where: Base-Base interactions energy: -142.906 where: short stacking energy: -86.841 Base-Backbone interact. energy: -1.564 local terms energy: -138.927911 where: bonds (distance) C4'-P energy: -37.438 bonds (distance) P-C4' energy: -34.197 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -22.414 tors. eta vs tors. theta energy: -11.454 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: 10, replica: 1 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -199.278633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.278633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.278633 (E_RNA) where: Base-Base interactions energy: -68.127 where: short stacking energy: -55.594 Base-Backbone interact. energy: -2.217 local terms energy: -128.934556 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -30.777 flat angles P-C4'-P energy: -21.535 tors. eta vs tors. theta energy: 6.673 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: 1, replica: 6 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -822.836470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.836470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.836470 (E_RNA) where: Base-Base interactions energy: -557.161 where: short stacking energy: -246.313 Base-Backbone interact. energy: 1.786 local terms energy: -267.461927 where: bonds (distance) C4'-P energy: -46.490 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -54.643 flat angles P-C4'-P energy: -41.419 tors. eta vs tors. theta energy: -77.613 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: 2, replica: 2 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -778.358355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.358355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.358355 (E_RNA) where: Base-Base interactions energy: -531.363 where: short stacking energy: -235.291 Base-Backbone interact. energy: -0.192 local terms energy: -246.803112 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -50.799 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -36.088 tors. eta vs tors. theta energy: -64.550 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: 3, replica: 3 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -749.271419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.271419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.271419 (E_RNA) where: Base-Base interactions energy: -509.310 where: short stacking energy: -220.542 Base-Backbone interact. energy: 3.268 local terms energy: -243.228920 where: bonds (distance) C4'-P energy: -47.207 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -32.343 tors. eta vs tors. theta energy: -64.349 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: 4, replica: 10 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -667.766871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.766871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.766871 (E_RNA) where: Base-Base interactions energy: -449.753 where: short stacking energy: -199.016 Base-Backbone interact. energy: -0.632 local terms energy: -217.382307 where: bonds (distance) C4'-P energy: -44.036 bonds (distance) P-C4' energy: -46.626 flat angles C4'-P-C4' energy: -38.831 flat angles P-C4'-P energy: -22.892 tors. eta vs tors. theta energy: -64.999 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: 5, replica: 9 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -608.026444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.026444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.026444 (E_RNA) where: Base-Base interactions energy: -404.139 where: short stacking energy: -171.273 Base-Backbone interact. energy: -1.195 local terms energy: -202.693079 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -29.299 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -35.429 tors. eta vs tors. theta energy: -44.788 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: 6, replica: 8 ===================================== Write number: 288 Temperature: 1.150000 Total energy: -552.789048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.789048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.789048 (E_RNA) where: Base-Base interactions energy: -335.777 where: short stacking energy: -156.565 Base-Backbone interact. energy: -0.870 local terms energy: -216.142068 where: bonds (distance) C4'-P energy: -42.579 bonds (distance) P-C4' energy: -50.367 flat angles C4'-P-C4' energy: -48.864 flat angles P-C4'-P energy: -27.876 tors. eta vs tors. theta energy: -46.456 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: 7, replica: 4 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -506.802411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.802411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.802411 (E_RNA) where: Base-Base interactions energy: -325.580 where: short stacking energy: -139.769 Base-Backbone interact. energy: -0.062 local terms energy: -181.160903 where: bonds (distance) C4'-P energy: -35.312 bonds (distance) P-C4' energy: -41.590 flat angles C4'-P-C4' energy: -43.169 flat angles P-C4'-P energy: -29.542 tors. eta vs tors. theta energy: -31.548 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: 8, replica: 7 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -297.197183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.197183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.197183 (E_RNA) where: Base-Base interactions energy: -156.723 where: short stacking energy: -85.215 Base-Backbone interact. energy: -2.088 local terms energy: -138.386363 where: bonds (distance) C4'-P energy: -33.824 bonds (distance) P-C4' energy: -44.718 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -2.401 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: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -267.622316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.622316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.622316 (E_RNA) where: Base-Base interactions energy: -131.394 where: short stacking energy: -85.185 Base-Backbone interact. energy: -0.210 local terms energy: -136.019261 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -34.891 flat angles C4'-P-C4' energy: -30.421 flat angles P-C4'-P energy: -24.420 tors. eta vs tors. theta energy: 1.170 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: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -201.141859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.141859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.141859 (E_RNA) where: Base-Base interactions energy: -83.939 where: short stacking energy: -48.250 Base-Backbone interact. energy: 0.078 local terms energy: -117.281155 where: bonds (distance) C4'-P energy: -35.307 bonds (distance) P-C4' energy: -34.955 flat angles C4'-P-C4' energy: -31.744 flat angles P-C4'-P energy: -32.541 tors. eta vs tors. theta energy: 17.266 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: 6 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -831.808917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.808917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.808917 (E_RNA) where: Base-Base interactions energy: -576.087 where: short stacking energy: -253.163 Base-Backbone interact. energy: -0.472 local terms energy: -255.249742 where: bonds (distance) C4'-P energy: -38.023 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -55.452 flat angles P-C4'-P energy: -37.595 tors. eta vs tors. theta energy: -77.418 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: 2 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -758.864636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.864636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.864636 (E_RNA) where: Base-Base interactions energy: -516.597 where: short stacking energy: -228.134 Base-Backbone interact. energy: 0.373 local terms energy: -242.640919 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -47.094 flat angles P-C4'-P energy: -34.380 tors. eta vs tors. theta energy: -70.937 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: 3 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -759.354412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.354412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.354412 (E_RNA) where: Base-Base interactions energy: -522.408 where: short stacking energy: -220.119 Base-Backbone interact. energy: 1.971 local terms energy: -238.918289 where: bonds (distance) C4'-P energy: -48.069 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -40.652 tors. eta vs tors. theta energy: -68.018 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: 4, replica: 9 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -639.632101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.632101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.632101 (E_RNA) where: Base-Base interactions energy: -438.175 where: short stacking energy: -179.030 Base-Backbone interact. energy: 0.517 local terms energy: -201.973942 where: bonds (distance) C4'-P energy: -47.727 bonds (distance) P-C4' energy: -41.205 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -29.420 tors. eta vs tors. theta energy: -44.817 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: 5, replica: 10 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -650.595194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.595194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.595194 (E_RNA) where: Base-Base interactions energy: -430.617 where: short stacking energy: -187.126 Base-Backbone interact. energy: -0.854 local terms energy: -219.124575 where: bonds (distance) C4'-P energy: -36.175 bonds (distance) P-C4' energy: -53.534 flat angles C4'-P-C4' energy: -47.592 flat angles P-C4'-P energy: -32.265 tors. eta vs tors. theta energy: -49.559 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: 4 ===================================== Write number: 289 Temperature: 1.150000 Total energy: -574.818606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.818606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.818606 (E_RNA) where: Base-Base interactions energy: -378.000 where: short stacking energy: -185.165 Base-Backbone interact. energy: -0.370 local terms energy: -196.449107 where: bonds (distance) C4'-P energy: -31.489 bonds (distance) P-C4' energy: -42.983 flat angles C4'-P-C4' energy: -41.173 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -50.813 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: 8 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -475.495272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.495272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.495272 (E_RNA) where: Base-Base interactions energy: -300.078 where: short stacking energy: -136.268 Base-Backbone interact. energy: 0.581 local terms energy: -175.998669 where: bonds (distance) C4'-P energy: -35.053 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -37.302 flat angles P-C4'-P energy: -26.682 tors. eta vs tors. theta energy: -33.584 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: 8, replica: 5 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -310.155498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.155498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.155498 (E_RNA) where: Base-Base interactions energy: -178.256 where: short stacking energy: -93.445 Base-Backbone interact. energy: 0.571 local terms energy: -132.469956 where: bonds (distance) C4'-P energy: -32.358 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -9.817 tors. eta vs tors. theta energy: -7.033 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: 7 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -281.738171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.738171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.738171 (E_RNA) where: Base-Base interactions energy: -135.055 where: short stacking energy: -83.047 Base-Backbone interact. energy: 1.664 local terms energy: -148.347870 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -33.883 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -18.527 tors. eta vs tors. theta energy: -6.759 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: 10, replica: 1 ===================================== Write number: 289 Temperature: 1.350000 Total energy: -205.590474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.590474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.590474 (E_RNA) where: Base-Base interactions energy: -84.990 where: short stacking energy: -76.098 Base-Backbone interact. energy: -1.635 local terms energy: -118.965355 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -36.387 flat angles C4'-P-C4' energy: -34.972 flat angles P-C4'-P energy: -4.281 tors. eta vs tors. theta energy: -4.692 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: 6 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -828.598643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.598643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.598643 (E_RNA) where: Base-Base interactions energy: -571.221 where: short stacking energy: -237.592 Base-Backbone interact. energy: -0.921 local terms energy: -256.456254 where: bonds (distance) C4'-P energy: -43.310 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -55.553 flat angles P-C4'-P energy: -36.466 tors. eta vs tors. theta energy: -75.533 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: 2 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -772.033674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.033674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.033674 (E_RNA) where: Base-Base interactions energy: -528.928 where: short stacking energy: -237.508 Base-Backbone interact. energy: -0.611 local terms energy: -242.494602 where: bonds (distance) C4'-P energy: -44.905 bonds (distance) P-C4' energy: -42.331 flat angles C4'-P-C4' energy: -53.318 flat angles P-C4'-P energy: -32.059 tors. eta vs tors. theta energy: -69.881 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: 290 Temperature: 1.000000 Total energy: -756.112251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.112251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.112251 (E_RNA) where: Base-Base interactions energy: -521.956 where: short stacking energy: -202.134 Base-Backbone interact. energy: -2.415 local terms energy: -231.740999 where: bonds (distance) C4'-P energy: -45.575 bonds (distance) P-C4' energy: -41.450 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -60.907 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: 4, replica: 9 ===================================== Write number: 290 Temperature: 1.050000 Total energy: -649.468381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.468381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.468381 (E_RNA) where: Base-Base interactions energy: -441.032 where: short stacking energy: -182.194 Base-Backbone interact. energy: -0.692 local terms energy: -207.743769 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -40.755 flat angles C4'-P-C4' energy: -43.879 flat angles P-C4'-P energy: -32.241 tors. eta vs tors. theta energy: -44.980 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: 5, replica: 10 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -657.515511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.515511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.515511 (E_RNA) where: Base-Base interactions energy: -455.876 where: short stacking energy: -191.981 Base-Backbone interact. energy: -0.523 local terms energy: -201.117172 where: bonds (distance) C4'-P energy: -38.229 bonds (distance) P-C4' energy: -43.193 flat angles C4'-P-C4' energy: -47.923 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -47.026 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: 6, replica: 4 ===================================== Write number: 290 Temperature: 1.150000 Total energy: -582.477987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.477987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.477987 (E_RNA) where: Base-Base interactions energy: -370.368 where: short stacking energy: -191.540 Base-Backbone interact. energy: -0.869 local terms energy: -211.241305 where: bonds (distance) C4'-P energy: -34.466 bonds (distance) P-C4' energy: -33.769 flat angles C4'-P-C4' energy: -53.667 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -61.470 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: 7, replica: 8 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -480.433447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.433447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.433447 (E_RNA) where: Base-Base interactions energy: -306.638 where: short stacking energy: -126.494 Base-Backbone interact. energy: -1.689 local terms energy: -172.105664 where: bonds (distance) C4'-P energy: -43.317 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -38.167 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -27.089 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: 8, replica: 5 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -293.567240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.567240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.567240 (E_RNA) where: Base-Base interactions energy: -130.438 where: short stacking energy: -80.440 Base-Backbone interact. energy: -1.139 local terms energy: -161.989894 where: bonds (distance) C4'-P energy: -42.735 bonds (distance) P-C4' energy: -51.321 flat angles C4'-P-C4' energy: -33.697 flat angles P-C4'-P energy: -22.309 tors. eta vs tors. theta energy: -11.927 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: 7 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -269.482878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.482878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.482878 (E_RNA) where: Base-Base interactions energy: -127.580 where: short stacking energy: -85.335 Base-Backbone interact. energy: -0.454 local terms energy: -141.449222 where: bonds (distance) C4'-P energy: -30.538 bonds (distance) P-C4' energy: -24.312 flat angles C4'-P-C4' energy: -47.778 flat angles P-C4'-P energy: -25.656 tors. eta vs tors. theta energy: -13.165 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: 290 Temperature: 1.350000 Total energy: -194.196030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.196030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.196030 (E_RNA) where: Base-Base interactions energy: -57.130 where: short stacking energy: -53.837 Base-Backbone interact. energy: -0.273 local terms energy: -136.793091 where: bonds (distance) C4'-P energy: -45.776 bonds (distance) P-C4' energy: -36.223 flat angles C4'-P-C4' energy: -41.433 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: 5.909 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: 6 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -825.270292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.270292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.270292 (E_RNA) where: Base-Base interactions energy: -569.472 where: short stacking energy: -250.288 Base-Backbone interact. energy: 1.899 local terms energy: -257.697024 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -51.626 flat angles P-C4'-P energy: -40.266 tors. eta vs tors. theta energy: -75.346 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: 2, replica: 3 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -765.154704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.154704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.154704 (E_RNA) where: Base-Base interactions energy: -526.361 where: short stacking energy: -236.117 Base-Backbone interact. energy: -1.334 local terms energy: -237.459513 where: bonds (distance) C4'-P energy: -32.787 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -50.087 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -70.565 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: 2 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -783.103260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.103260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.103260 (E_RNA) where: Base-Base interactions energy: -543.584 where: short stacking energy: -234.701 Base-Backbone interact. energy: -0.293 local terms energy: -239.226940 where: bonds (distance) C4'-P energy: -44.137 bonds (distance) P-C4' energy: -44.471 flat angles C4'-P-C4' energy: -51.253 flat angles P-C4'-P energy: -27.848 tors. eta vs tors. theta energy: -71.517 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: 9 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -657.639966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.639966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.639966 (E_RNA) where: Base-Base interactions energy: -456.929 where: short stacking energy: -198.000 Base-Backbone interact. energy: -2.567 local terms energy: -198.143982 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -31.986 tors. eta vs tors. theta energy: -43.755 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: 5, replica: 10 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -655.496183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.496183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.496183 (E_RNA) where: Base-Base interactions energy: -432.448 where: short stacking energy: -201.548 Base-Backbone interact. energy: -0.390 local terms energy: -222.658418 where: bonds (distance) C4'-P energy: -39.171 bonds (distance) P-C4' energy: -43.929 flat angles C4'-P-C4' energy: -44.338 flat angles P-C4'-P energy: -31.562 tors. eta vs tors. theta energy: -63.659 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -554.373515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.373515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.373515 (E_RNA) where: Base-Base interactions energy: -361.163 where: short stacking energy: -183.959 Base-Backbone interact. energy: 1.226 local terms energy: -194.436451 where: bonds (distance) C4'-P energy: -32.774 bonds (distance) P-C4' energy: -47.514 flat angles C4'-P-C4' energy: -41.561 flat angles P-C4'-P energy: -31.597 tors. eta vs tors. theta energy: -40.990 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: 8 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -507.782112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.782112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.782112 (E_RNA) where: Base-Base interactions energy: -333.177 where: short stacking energy: -147.420 Base-Backbone interact. energy: 0.594 local terms energy: -175.199314 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -34.067 flat angles C4'-P-C4' energy: -41.324 flat angles P-C4'-P energy: -19.613 tors. eta vs tors. theta energy: -39.991 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: 8, replica: 5 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -342.758367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.758367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.758367 (E_RNA) where: Base-Base interactions energy: -200.436 where: short stacking energy: -103.147 Base-Backbone interact. energy: 0.460 local terms energy: -142.781738 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -33.522 flat angles P-C4'-P energy: -21.520 tors. eta vs tors. theta energy: -7.136 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: 9, replica: 7 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -260.456455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.456455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.456455 (E_RNA) where: Base-Base interactions energy: -123.191 where: short stacking energy: -72.828 Base-Backbone interact. energy: 0.214 local terms energy: -137.479333 where: bonds (distance) C4'-P energy: -42.655 bonds (distance) P-C4' energy: -31.777 flat angles C4'-P-C4' energy: -37.596 flat angles P-C4'-P energy: -26.209 tors. eta vs tors. theta energy: 0.757 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: 10, replica: 1 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -220.066408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.066408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.066408 (E_RNA) where: Base-Base interactions energy: -79.682 where: short stacking energy: -61.415 Base-Backbone interact. energy: -0.747 local terms energy: -139.636686 where: bonds (distance) C4'-P energy: -33.944 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -29.163 flat angles P-C4'-P energy: -24.507 tors. eta vs tors. theta energy: -8.306 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: 6 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -830.255085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.255085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.255085 (E_RNA) where: Base-Base interactions energy: -574.510 where: short stacking energy: -252.198 Base-Backbone interact. energy: -1.069 local terms energy: -254.676455 where: bonds (distance) C4'-P energy: -51.669 bonds (distance) P-C4' energy: -42.062 flat angles C4'-P-C4' energy: -48.212 flat angles P-C4'-P energy: -35.192 tors. eta vs tors. theta energy: -77.541 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: 3 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -762.130313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.130313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.130313 (E_RNA) where: Base-Base interactions energy: -531.323 where: short stacking energy: -215.779 Base-Backbone interact. energy: -1.624 local terms energy: -229.183129 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -50.853 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -28.558 tors. eta vs tors. theta energy: -60.911 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: 3, replica: 2 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -778.332168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.332168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.332168 (E_RNA) where: Base-Base interactions energy: -548.805 where: short stacking energy: -235.672 Base-Backbone interact. energy: -0.446 local terms energy: -229.081196 where: bonds (distance) C4'-P energy: -38.495 bonds (distance) P-C4' energy: -40.783 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -69.287 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: 4, replica: 9 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -663.667840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.667840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.667840 (E_RNA) where: Base-Base interactions energy: -458.004 where: short stacking energy: -193.007 Base-Backbone interact. energy: -0.673 local terms energy: -204.990145 where: bonds (distance) C4'-P energy: -35.668 bonds (distance) P-C4' energy: -45.585 flat angles C4'-P-C4' energy: -45.423 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -51.130 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: 5, replica: 10 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -672.081295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.081295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.081295 (E_RNA) where: Base-Base interactions energy: -439.369 where: short stacking energy: -194.568 Base-Backbone interact. energy: -1.158 local terms energy: -231.554646 where: bonds (distance) C4'-P energy: -38.175 bonds (distance) P-C4' energy: -49.193 flat angles C4'-P-C4' energy: -47.394 flat angles P-C4'-P energy: -30.195 tors. eta vs tors. theta energy: -66.597 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: 6, replica: 4 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -540.327820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.327820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.327820 (E_RNA) where: Base-Base interactions energy: -343.925 where: short stacking energy: -172.273 Base-Backbone interact. energy: 0.710 local terms energy: -197.112567 where: bonds (distance) C4'-P energy: -36.115 bonds (distance) P-C4' energy: -35.451 flat angles C4'-P-C4' energy: -42.315 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -49.824 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: 7, replica: 8 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -526.831765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.831765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.831765 (E_RNA) where: Base-Base interactions energy: -329.707 where: short stacking energy: -153.187 Base-Backbone interact. energy: 0.224 local terms energy: -197.348459 where: bonds (distance) C4'-P energy: -44.165 bonds (distance) P-C4' energy: -39.339 flat angles C4'-P-C4' energy: -40.181 flat angles P-C4'-P energy: -31.862 tors. eta vs tors. theta energy: -41.800 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: 5 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -357.143011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.143011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.143011 (E_RNA) where: Base-Base interactions energy: -200.147 where: short stacking energy: -111.343 Base-Backbone interact. energy: -1.013 local terms energy: -155.983240 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -47.536 flat angles C4'-P-C4' energy: -39.295 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -6.347 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: 292 Temperature: 1.300000 Total energy: -207.697993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.697993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.697993 (E_RNA) where: Base-Base interactions energy: -96.661 where: short stacking energy: -71.718 Base-Backbone interact. energy: 0.226 local terms energy: -111.262086 where: bonds (distance) C4'-P energy: -23.165 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -27.454 flat angles P-C4'-P energy: -8.493 tors. eta vs tors. theta energy: -9.361 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: 10, replica: 7 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -224.103523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.103523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.103523 (E_RNA) where: Base-Base interactions energy: -90.928 where: short stacking energy: -55.777 Base-Backbone interact. energy: -1.280 local terms energy: -131.895474 where: bonds (distance) C4'-P energy: -33.026 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -36.970 flat angles P-C4'-P energy: -18.747 tors. eta vs tors. theta energy: 2.162 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: 1, replica: 6 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -831.565103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.565103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.565103 (E_RNA) where: Base-Base interactions energy: -563.873 where: short stacking energy: -254.939 Base-Backbone interact. energy: -0.163 local terms energy: -267.529326 where: bonds (distance) C4'-P energy: -49.339 bonds (distance) P-C4' energy: -43.760 flat angles C4'-P-C4' energy: -56.109 flat angles P-C4'-P energy: -39.568 tors. eta vs tors. theta energy: -78.753 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: 2, replica: 2 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -781.464222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.464222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.464222 (E_RNA) where: Base-Base interactions energy: -546.410 where: short stacking energy: -227.014 Base-Backbone interact. energy: -0.228 local terms energy: -234.826407 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -36.282 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -70.723 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: 3, replica: 3 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -742.679348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.679348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.679348 (E_RNA) where: Base-Base interactions energy: -518.537 where: short stacking energy: -220.336 Base-Backbone interact. energy: -1.697 local terms energy: -222.445188 where: bonds (distance) C4'-P energy: -41.761 bonds (distance) P-C4' energy: -35.610 flat angles C4'-P-C4' energy: -43.846 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -65.268 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: 293 Temperature: 1.050000 Total energy: -680.826381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.826381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.826381 (E_RNA) where: Base-Base interactions energy: -449.606 where: short stacking energy: -203.766 Base-Backbone interact. energy: -0.731 local terms energy: -230.489822 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -49.432 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -63.256 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: 5, replica: 9 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -665.628455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.628455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.628455 (E_RNA) where: Base-Base interactions energy: -448.186 where: short stacking energy: -183.584 Base-Backbone interact. energy: -0.745 local terms energy: -216.697742 where: bonds (distance) C4'-P energy: -41.683 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -53.029 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -47.244 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: 6, replica: 8 ===================================== Write number: 293 Temperature: 1.150000 Total energy: -584.580922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.580922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.580922 (E_RNA) where: Base-Base interactions energy: -371.732 where: short stacking energy: -183.419 Base-Backbone interact. energy: -0.186 local terms energy: -212.662837 where: bonds (distance) C4'-P energy: -38.001 bonds (distance) P-C4' energy: -42.582 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -29.460 tors. eta vs tors. theta energy: -56.503 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: 4 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -573.234738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.234738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.234738 (E_RNA) where: Base-Base interactions energy: -380.911 where: short stacking energy: -154.756 Base-Backbone interact. energy: -1.367 local terms energy: -190.956876 where: bonds (distance) C4'-P energy: -35.609 bonds (distance) P-C4' energy: -49.174 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -32.661 tors. eta vs tors. theta energy: -33.966 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: 8, replica: 5 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -404.943249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.943249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.943249 (E_RNA) where: Base-Base interactions energy: -242.434 where: short stacking energy: -121.085 Base-Backbone interact. energy: -0.364 local terms energy: -162.144831 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -38.188 flat angles C4'-P-C4' energy: -40.335 flat angles P-C4'-P energy: -22.978 tors. eta vs tors. theta energy: -19.063 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: 9, replica: 1 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -262.961190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.961190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.961190 (E_RNA) where: Base-Base interactions energy: -112.955 where: short stacking energy: -71.946 Base-Backbone interact. energy: 2.188 local terms energy: -152.193848 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -45.716 flat angles C4'-P-C4' energy: -38.595 flat angles P-C4'-P energy: -22.035 tors. eta vs tors. theta energy: -4.512 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: 10, replica: 7 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -204.697426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.697426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.697426 (E_RNA) where: Base-Base interactions energy: -73.600 where: short stacking energy: -65.675 Base-Backbone interact. energy: 0.510 local terms energy: -131.608088 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -32.490 flat angles P-C4'-P energy: -14.892 tors. eta vs tors. theta energy: -0.471 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: 1, replica: 6 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -825.030745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.030745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.030745 (E_RNA) where: Base-Base interactions energy: -572.923 where: short stacking energy: -255.267 Base-Backbone interact. energy: -0.021 local terms energy: -252.086736 where: bonds (distance) C4'-P energy: -46.411 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -78.153 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: 2, replica: 2 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -789.648685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.648685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.648685 (E_RNA) where: Base-Base interactions energy: -532.522 where: short stacking energy: -226.109 Base-Backbone interact. energy: -1.446 local terms energy: -255.680876 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -51.555 flat angles C4'-P-C4' energy: -50.330 flat angles P-C4'-P energy: -34.876 tors. eta vs tors. theta energy: -71.537 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -741.042857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.042857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.042857 (E_RNA) where: Base-Base interactions energy: -512.341 where: short stacking energy: -205.964 Base-Backbone interact. energy: -0.471 local terms energy: -228.230357 where: bonds (distance) C4'-P energy: -43.466 bonds (distance) P-C4' energy: -43.895 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -64.088 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: 4, replica: 10 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -686.475014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.475014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.475014 (E_RNA) where: Base-Base interactions energy: -460.060 where: short stacking energy: -211.960 Base-Backbone interact. energy: 0.399 local terms energy: -226.814419 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -44.220 flat angles C4'-P-C4' energy: -46.126 flat angles P-C4'-P energy: -29.372 tors. eta vs tors. theta energy: -61.121 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -653.129238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.129238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.129238 (E_RNA) where: Base-Base interactions energy: -439.151 where: short stacking energy: -181.958 Base-Backbone interact. energy: 0.314 local terms energy: -214.292757 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -45.700 flat angles C4'-P-C4' energy: -47.429 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -45.623 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: 6, replica: 8 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -583.864645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.864645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.864645 (E_RNA) where: Base-Base interactions energy: -375.611 where: short stacking energy: -170.641 Base-Backbone interact. energy: -0.575 local terms energy: -207.678510 where: bonds (distance) C4'-P energy: -39.199 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -42.119 flat angles P-C4'-P energy: -28.004 tors. eta vs tors. theta energy: -55.572 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: 7, replica: 4 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -607.619003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.619003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.619003 (E_RNA) where: Base-Base interactions energy: -415.064 where: short stacking energy: -183.767 Base-Backbone interact. energy: -2.580 local terms energy: -189.974593 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -38.609 flat angles C4'-P-C4' energy: -41.553 flat angles P-C4'-P energy: -28.376 tors. eta vs tors. theta energy: -43.970 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: 8, replica: 5 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -386.781747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.781747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.781747 (E_RNA) where: Base-Base interactions energy: -242.325 where: short stacking energy: -133.244 Base-Backbone interact. energy: -0.442 local terms energy: -144.014379 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -27.937 flat angles C4'-P-C4' energy: -22.925 flat angles P-C4'-P energy: -19.371 tors. eta vs tors. theta energy: -30.546 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: 9, replica: 7 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -209.809553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.809553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.809553 (E_RNA) where: Base-Base interactions energy: -78.136 where: short stacking energy: -56.073 Base-Backbone interact. energy: -0.330 local terms energy: -131.343466 where: bonds (distance) C4'-P energy: -43.841 bonds (distance) P-C4' energy: -26.971 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -20.064 tors. eta vs tors. theta energy: 4.636 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: 10, replica: 1 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -198.411677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.411677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.411677 (E_RNA) where: Base-Base interactions energy: -83.476 where: short stacking energy: -52.492 Base-Backbone interact. energy: -0.935 local terms energy: -114.000479 where: bonds (distance) C4'-P energy: -36.660 bonds (distance) P-C4' energy: -44.079 flat angles C4'-P-C4' energy: -29.642 flat angles P-C4'-P energy: -21.107 tors. eta vs tors. theta energy: 17.487 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: 6 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -823.645457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.645457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.645457 (E_RNA) where: Base-Base interactions energy: -562.876 where: short stacking energy: -253.642 Base-Backbone interact. energy: -0.127 local terms energy: -260.643207 where: bonds (distance) C4'-P energy: -45.250 bonds (distance) P-C4' energy: -45.474 flat angles C4'-P-C4' energy: -54.478 flat angles P-C4'-P energy: -38.076 tors. eta vs tors. theta energy: -77.367 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: 2 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -775.577596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.577596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.577596 (E_RNA) where: Base-Base interactions energy: -521.736 where: short stacking energy: -227.511 Base-Backbone interact. energy: -0.577 local terms energy: -253.265136 where: bonds (distance) C4'-P energy: -51.444 bonds (distance) P-C4' energy: -45.454 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -37.712 tors. eta vs tors. theta energy: -68.479 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: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -743.522695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.522695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.522695 (E_RNA) where: Base-Base interactions energy: -524.454 where: short stacking energy: -221.959 Base-Backbone interact. energy: -0.136 local terms energy: -218.932916 where: bonds (distance) C4'-P energy: -35.578 bonds (distance) P-C4' energy: -41.303 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -30.419 tors. eta vs tors. theta energy: -66.132 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: 4, replica: 10 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -692.990769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.990769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.990769 (E_RNA) where: Base-Base interactions energy: -459.220 where: short stacking energy: -198.962 Base-Backbone interact. energy: -0.134 local terms energy: -233.636867 where: bonds (distance) C4'-P energy: -44.381 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -50.692 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -67.405 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: 5, replica: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -663.316496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.316496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.316496 (E_RNA) where: Base-Base interactions energy: -454.484 where: short stacking energy: -186.675 Base-Backbone interact. energy: 0.548 local terms energy: -209.380480 where: bonds (distance) C4'-P energy: -43.722 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -48.484 flat angles P-C4'-P energy: -22.600 tors. eta vs tors. theta energy: -47.980 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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -623.655478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.655478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.655478 (E_RNA) where: Base-Base interactions energy: -412.261 where: short stacking energy: -191.440 Base-Backbone interact. energy: -2.267 local terms energy: -209.127797 where: bonds (distance) C4'-P energy: -35.957 bonds (distance) P-C4' energy: -49.747 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -35.122 tors. eta vs tors. theta energy: -47.060 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: 7, replica: 8 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -535.819489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.819489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.819489 (E_RNA) where: Base-Base interactions energy: -372.612 where: short stacking energy: -159.539 Base-Backbone interact. energy: -0.583 local terms energy: -162.624953 where: bonds (distance) C4'-P energy: -22.866 bonds (distance) P-C4' energy: -32.840 flat angles C4'-P-C4' energy: -44.971 flat angles P-C4'-P energy: -24.093 tors. eta vs tors. theta energy: -37.854 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: 8, replica: 5 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -412.695288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.695288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.695288 (E_RNA) where: Base-Base interactions energy: -259.857 where: short stacking energy: -122.436 Base-Backbone interact. energy: -0.748 local terms energy: -152.089984 where: bonds (distance) C4'-P energy: -38.230 bonds (distance) P-C4' energy: -39.275 flat angles C4'-P-C4' energy: -34.880 flat angles P-C4'-P energy: -16.015 tors. eta vs tors. theta energy: -23.690 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: 7 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -229.344226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.344226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.344226 (E_RNA) where: Base-Base interactions energy: -118.420 where: short stacking energy: -95.581 Base-Backbone interact. energy: -0.010 local terms energy: -110.914222 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -37.760 flat angles C4'-P-C4' energy: -31.128 flat angles P-C4'-P energy: -7.008 tors. eta vs tors. theta energy: -2.152 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: 295 Temperature: 1.350000 Total energy: -264.004462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.004462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.004462 (E_RNA) where: Base-Base interactions energy: -130.068 where: short stacking energy: -77.009 Base-Backbone interact. energy: -0.962 local terms energy: -132.974036 where: bonds (distance) C4'-P energy: -30.068 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -36.193 flat angles P-C4'-P energy: -24.015 tors. eta vs tors. theta energy: -0.347 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: 6 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -827.440610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.440610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.440610 (E_RNA) where: Base-Base interactions energy: -552.205 where: short stacking energy: -246.874 Base-Backbone interact. energy: -1.037 local terms energy: -274.198731 where: bonds (distance) C4'-P energy: -49.350 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -57.195 flat angles P-C4'-P energy: -41.619 tors. eta vs tors. theta energy: -77.413 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: 2 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -771.994525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.994525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.994525 (E_RNA) where: Base-Base interactions energy: -530.263 where: short stacking energy: -223.604 Base-Backbone interact. energy: -0.366 local terms energy: -241.365422 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -44.269 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -31.536 tors. eta vs tors. theta energy: -71.380 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -747.511785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.511785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.511785 (E_RNA) where: Base-Base interactions energy: -524.631 where: short stacking energy: -228.467 Base-Backbone interact. energy: 5.630 local terms energy: -228.510704 where: bonds (distance) C4'-P energy: -48.968 bonds (distance) P-C4' energy: -33.654 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -63.380 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: 10 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -699.224946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.224946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.224946 (E_RNA) where: Base-Base interactions energy: -471.558 where: short stacking energy: -208.713 Base-Backbone interact. energy: -0.212 local terms energy: -227.454109 where: bonds (distance) C4'-P energy: -35.385 bonds (distance) P-C4' energy: -40.651 flat angles C4'-P-C4' energy: -52.429 flat angles P-C4'-P energy: -33.501 tors. eta vs tors. theta energy: -65.489 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -656.957822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.957822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.957822 (E_RNA) where: Base-Base interactions energy: -436.902 where: short stacking energy: -180.517 Base-Backbone interact. energy: -1.694 local terms energy: -218.362119 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -43.565 flat angles P-C4'-P energy: -39.291 tors. eta vs tors. theta energy: -44.189 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: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -598.936789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.936789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.936789 (E_RNA) where: Base-Base interactions energy: -408.946 where: short stacking energy: -172.253 Base-Backbone interact. energy: -2.007 local terms energy: -187.983731 where: bonds (distance) C4'-P energy: -29.868 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -48.952 flat angles P-C4'-P energy: -30.478 tors. eta vs tors. theta energy: -40.230 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: 8 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -560.511558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.511558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.511558 (E_RNA) where: Base-Base interactions energy: -379.108 where: short stacking energy: -178.805 Base-Backbone interact. energy: -0.221 local terms energy: -181.182948 where: bonds (distance) C4'-P energy: -31.591 bonds (distance) P-C4' energy: -32.987 flat angles C4'-P-C4' energy: -35.074 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -49.027 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: 8, replica: 5 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -388.911669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.911669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.911669 (E_RNA) where: Base-Base interactions energy: -224.864 where: short stacking energy: -106.854 Base-Backbone interact. energy: -0.616 local terms energy: -163.431781 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -31.455 flat angles P-C4'-P energy: -33.551 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: 9, replica: 1 ===================================== Write number: 296 Temperature: 1.300000 Total energy: -297.187465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.187465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.187465 (E_RNA) where: Base-Base interactions energy: -176.016 where: short stacking energy: -85.889 Base-Backbone interact. energy: -0.745 local terms energy: -120.426176 where: bonds (distance) C4'-P energy: -32.682 bonds (distance) P-C4' energy: -39.460 flat angles C4'-P-C4' energy: -24.480 flat angles P-C4'-P energy: -13.795 tors. eta vs tors. theta energy: -10.009 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: 10, replica: 7 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -203.165176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.165176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.165176 (E_RNA) where: Base-Base interactions energy: -73.188 where: short stacking energy: -43.805 Base-Backbone interact. energy: 0.629 local terms energy: -130.606405 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -42.601 flat angles P-C4'-P energy: -16.846 tors. eta vs tors. theta energy: 1.919 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: 1, replica: 6 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -839.459407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.459407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.459407 (E_RNA) where: Base-Base interactions energy: -568.442 where: short stacking energy: -255.304 Base-Backbone interact. energy: 1.167 local terms energy: -272.184004 where: bonds (distance) C4'-P energy: -49.754 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -56.209 flat angles P-C4'-P energy: -35.455 tors. eta vs tors. theta energy: -79.638 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: 2, replica: 2 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -781.074041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.074041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.074041 (E_RNA) where: Base-Base interactions energy: -529.445 where: short stacking energy: -236.932 Base-Backbone interact. energy: -0.726 local terms energy: -250.902888 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -46.532 flat angles C4'-P-C4' energy: -51.639 flat angles P-C4'-P energy: -37.104 tors. eta vs tors. theta energy: -67.744 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: 3, replica: 3 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -732.851388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.851388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.851388 (E_RNA) where: Base-Base interactions energy: -502.067 where: short stacking energy: -206.118 Base-Backbone interact. energy: -1.651 local terms energy: -229.133341 where: bonds (distance) C4'-P energy: -43.978 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -50.269 flat angles P-C4'-P energy: -31.756 tors. eta vs tors. theta energy: -59.515 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: 10 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -709.478765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.478765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.478765 (E_RNA) where: Base-Base interactions energy: -485.194 where: short stacking energy: -207.927 Base-Backbone interact. energy: 2.326 local terms energy: -226.610548 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -40.617 flat angles C4'-P-C4' energy: -47.149 flat angles P-C4'-P energy: -31.991 tors. eta vs tors. theta energy: -66.068 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: 5, replica: 9 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -655.027125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.027125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.027125 (E_RNA) where: Base-Base interactions energy: -458.987 where: short stacking energy: -183.757 Base-Backbone interact. energy: -1.132 local terms energy: -194.908039 where: bonds (distance) C4'-P energy: -28.844 bonds (distance) P-C4' energy: -48.050 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -20.521 tors. eta vs tors. theta energy: -53.006 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -587.563743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.563743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.563743 (E_RNA) where: Base-Base interactions energy: -383.400 where: short stacking energy: -162.885 Base-Backbone interact. energy: -0.651 local terms energy: -203.512520 where: bonds (distance) C4'-P energy: -42.640 bonds (distance) P-C4' energy: -50.157 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -25.507 tors. eta vs tors. theta energy: -37.839 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: 297 Temperature: 1.200000 Total energy: -485.908775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.908775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.908775 (E_RNA) where: Base-Base interactions energy: -313.407 where: short stacking energy: -141.373 Base-Backbone interact. energy: -0.410 local terms energy: -172.091244 where: bonds (distance) C4'-P energy: -38.437 bonds (distance) P-C4' energy: -35.745 flat angles C4'-P-C4' energy: -33.322 flat angles P-C4'-P energy: -22.356 tors. eta vs tors. theta energy: -42.231 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: 8, replica: 5 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -375.866277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.866277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.866277 (E_RNA) where: Base-Base interactions energy: -231.612 where: short stacking energy: -112.393 Base-Backbone interact. energy: -0.552 local terms energy: -143.701682 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -39.417 flat angles C4'-P-C4' energy: -34.333 flat angles P-C4'-P energy: -21.386 tors. eta vs tors. theta energy: -7.624 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: 9, replica: 1 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -286.887432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.887432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.887432 (E_RNA) where: Base-Base interactions energy: -163.219 where: short stacking energy: -98.521 Base-Backbone interact. energy: 1.833 local terms energy: -125.501880 where: bonds (distance) C4'-P energy: -32.876 bonds (distance) P-C4' energy: -36.703 flat angles C4'-P-C4' energy: -31.290 flat angles P-C4'-P energy: -10.619 tors. eta vs tors. theta energy: -14.014 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: 7 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -187.378081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.378081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.378081 (E_RNA) where: Base-Base interactions energy: -69.287 where: short stacking energy: -55.102 Base-Backbone interact. energy: 0.253 local terms energy: -118.344416 where: bonds (distance) C4'-P energy: -33.956 bonds (distance) P-C4' energy: -30.080 flat angles C4'-P-C4' energy: -34.518 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: 6.528 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: 6 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -830.974417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.974417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.974417 (E_RNA) where: Base-Base interactions energy: -567.032 where: short stacking energy: -243.205 Base-Backbone interact. energy: -0.449 local terms energy: -263.493247 where: bonds (distance) C4'-P energy: -52.055 bonds (distance) P-C4' energy: -48.408 flat angles C4'-P-C4' energy: -52.439 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -73.016 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: 2, replica: 2 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -765.141059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.141059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.141059 (E_RNA) where: Base-Base interactions energy: -533.206 where: short stacking energy: -222.953 Base-Backbone interact. energy: -0.868 local terms energy: -231.067742 where: bonds (distance) C4'-P energy: -43.440 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -43.804 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -67.499 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: 3, replica: 3 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -733.414568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.414568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.414568 (E_RNA) where: Base-Base interactions energy: -502.393 where: short stacking energy: -203.054 Base-Backbone interact. energy: -1.252 local terms energy: -229.768646 where: bonds (distance) C4'-P energy: -44.087 bonds (distance) P-C4' energy: -44.003 flat angles C4'-P-C4' energy: -46.893 flat angles P-C4'-P energy: -33.357 tors. eta vs tors. theta energy: -61.429 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -701.444107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.444107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.444107 (E_RNA) where: Base-Base interactions energy: -476.527 where: short stacking energy: -208.973 Base-Backbone interact. energy: -0.308 local terms energy: -224.608504 where: bonds (distance) C4'-P energy: -43.592 bonds (distance) P-C4' energy: -38.588 flat angles C4'-P-C4' energy: -45.455 flat angles P-C4'-P energy: -30.638 tors. eta vs tors. theta energy: -66.335 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: 5, replica: 9 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -653.422352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.422352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.422352 (E_RNA) where: Base-Base interactions energy: -466.875 where: short stacking energy: -185.621 Base-Backbone interact. energy: -1.351 local terms energy: -185.195634 where: bonds (distance) C4'-P energy: -36.872 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -41.749 flat angles P-C4'-P energy: -29.047 tors. eta vs tors. theta energy: -38.515 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: 4 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -608.697280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.697280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.697280 (E_RNA) where: Base-Base interactions energy: -416.757 where: short stacking energy: -175.685 Base-Backbone interact. energy: -0.629 local terms energy: -191.310917 where: bonds (distance) C4'-P energy: -30.649 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -45.166 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -50.447 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: 8 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -499.883760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.883760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.883760 (E_RNA) where: Base-Base interactions energy: -312.871 where: short stacking energy: -131.012 Base-Backbone interact. energy: -1.123 local terms energy: -185.889315 where: bonds (distance) C4'-P energy: -47.414 bonds (distance) P-C4' energy: -45.703 flat angles C4'-P-C4' energy: -38.098 flat angles P-C4'-P energy: -22.963 tors. eta vs tors. theta energy: -31.712 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: 5 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -358.334857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.334857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.334857 (E_RNA) where: Base-Base interactions energy: -213.447 where: short stacking energy: -104.349 Base-Backbone interact. energy: 2.513 local terms energy: -147.401439 where: bonds (distance) C4'-P energy: -43.376 bonds (distance) P-C4' energy: -47.124 flat angles C4'-P-C4' energy: -30.007 flat angles P-C4'-P energy: -12.195 tors. eta vs tors. theta energy: -14.700 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: 1 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -312.470742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.470742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.470742 (E_RNA) where: Base-Base interactions energy: -156.619 where: short stacking energy: -100.573 Base-Backbone interact. energy: -0.673 local terms energy: -155.178408 where: bonds (distance) C4'-P energy: -31.957 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -40.784 flat angles P-C4'-P energy: -19.526 tors. eta vs tors. theta energy: -16.309 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: 7 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -208.452252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.452252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.452252 (E_RNA) where: Base-Base interactions energy: -88.743 where: short stacking energy: -71.475 Base-Backbone interact. energy: -1.497 local terms energy: -118.212545 where: bonds (distance) C4'-P energy: -39.872 bonds (distance) P-C4' energy: -34.386 flat angles C4'-P-C4' energy: -25.566 flat angles P-C4'-P energy: -17.998 tors. eta vs tors. theta energy: -0.390 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: 1, replica: 6 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -823.572954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.572954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.572954 (E_RNA) where: Base-Base interactions energy: -558.231 where: short stacking energy: -239.423 Base-Backbone interact. energy: -0.248 local terms energy: -265.094171 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -44.295 flat angles C4'-P-C4' energy: -52.887 flat angles P-C4'-P energy: -41.905 tors. eta vs tors. theta energy: -75.370 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: 2 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -762.026259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.026259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.026259 (E_RNA) where: Base-Base interactions energy: -531.454 where: short stacking energy: -242.196 Base-Backbone interact. energy: 0.661 local terms energy: -231.233132 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -42.344 flat angles P-C4'-P energy: -34.870 tors. eta vs tors. theta energy: -68.853 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: 3, replica: 3 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -739.005283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.005283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.005283 (E_RNA) where: Base-Base interactions energy: -510.848 where: short stacking energy: -203.467 Base-Backbone interact. energy: -1.169 local terms energy: -226.988424 where: bonds (distance) C4'-P energy: -43.959 bonds (distance) P-C4' energy: -40.169 flat angles C4'-P-C4' energy: -54.252 flat angles P-C4'-P energy: -28.302 tors. eta vs tors. theta energy: -60.307 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: 10 ===================================== Write number: 299 Temperature: 1.050000 Total energy: -704.598268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.598268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.598268 (E_RNA) where: Base-Base interactions energy: -485.832 where: short stacking energy: -213.121 Base-Backbone interact. energy: 0.944 local terms energy: -219.709971 where: bonds (distance) C4'-P energy: -24.052 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -50.851 flat angles P-C4'-P energy: -33.543 tors. eta vs tors. theta energy: -65.411 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: 5, replica: 9 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -660.671453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.671453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.671453 (E_RNA) where: Base-Base interactions energy: -458.268 where: short stacking energy: -179.704 Base-Backbone interact. energy: -2.106 local terms energy: -200.297629 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -25.508 tors. eta vs tors. theta energy: -48.542 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: 6, replica: 4 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -620.098664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.098664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.098664 (E_RNA) where: Base-Base interactions energy: -419.446 where: short stacking energy: -173.404 Base-Backbone interact. energy: -1.075 local terms energy: -199.577220 where: bonds (distance) C4'-P energy: -39.399 bonds (distance) P-C4' energy: -38.858 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -29.850 tors. eta vs tors. theta energy: -50.069 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: 7, replica: 8 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -484.232868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.232868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.232868 (E_RNA) where: Base-Base interactions energy: -315.082 where: short stacking energy: -140.328 Base-Backbone interact. energy: -0.182 local terms energy: -168.968568 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -31.893 flat angles P-C4'-P energy: -20.561 tors. eta vs tors. theta energy: -29.400 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: 299 Temperature: 1.250000 Total energy: -325.766453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.766453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.766453 (E_RNA) where: Base-Base interactions energy: -180.070 where: short stacking energy: -94.526 Base-Backbone interact. energy: 1.209 local terms energy: -146.905825 where: bonds (distance) C4'-P energy: -32.881 bonds (distance) P-C4' energy: -46.042 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -21.990 tors. eta vs tors. theta energy: -7.703 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: 9, replica: 5 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -334.739841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.739841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.739841 (E_RNA) where: Base-Base interactions energy: -174.416 where: short stacking energy: -86.379 Base-Backbone interact. energy: -3.278 local terms energy: -157.045965 where: bonds (distance) C4'-P energy: -44.587 bonds (distance) P-C4' energy: -35.178 flat angles C4'-P-C4' energy: -49.577 flat angles P-C4'-P energy: -22.601 tors. eta vs tors. theta energy: -5.103 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: 10, replica: 7 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -222.514018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.514018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.514018 (E_RNA) where: Base-Base interactions energy: -89.285 where: short stacking energy: -65.607 Base-Backbone interact. energy: -0.705 local terms energy: -132.524198 where: bonds (distance) C4'-P energy: -37.316 bonds (distance) P-C4' energy: -33.270 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -20.687 tors. eta vs tors. theta energy: -15.948 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: 1, replica: 6 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -833.792087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.792087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.792087 (E_RNA) where: Base-Base interactions energy: -577.630 where: short stacking energy: -247.634 Base-Backbone interact. energy: -1.781 local terms energy: -254.381191 where: bonds (distance) C4'-P energy: -47.194 bonds (distance) P-C4' energy: -49.325 flat angles C4'-P-C4' energy: -53.434 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -75.254 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: 2 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -764.711062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.711062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.711062 (E_RNA) where: Base-Base interactions energy: -516.770 where: short stacking energy: -215.919 Base-Backbone interact. energy: -0.909 local terms energy: -247.032242 where: bonds (distance) C4'-P energy: -45.945 bonds (distance) P-C4' energy: -45.628 flat angles C4'-P-C4' energy: -48.394 flat angles P-C4'-P energy: -37.808 tors. eta vs tors. theta energy: -69.257 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: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -721.803217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.803217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.803217 (E_RNA) where: Base-Base interactions energy: -497.582 where: short stacking energy: -227.205 Base-Backbone interact. energy: -0.027 local terms energy: -224.193287 where: bonds (distance) C4'-P energy: -36.600 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -50.096 flat angles P-C4'-P energy: -31.440 tors. eta vs tors. theta energy: -67.126 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: 3 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -706.992876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.992876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.992876 (E_RNA) where: Base-Base interactions energy: -486.266 where: short stacking energy: -192.086 Base-Backbone interact. energy: -0.787 local terms energy: -219.940041 where: bonds (distance) C4'-P energy: -42.580 bonds (distance) P-C4' energy: -45.182 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -31.824 tors. eta vs tors. theta energy: -55.168 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: 300 Temperature: 1.100000 Total energy: -645.446621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.446621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.446621 (E_RNA) where: Base-Base interactions energy: -447.169 where: short stacking energy: -187.838 Base-Backbone interact. energy: -0.465 local terms energy: -197.811945 where: bonds (distance) C4'-P energy: -40.232 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -21.534 tors. eta vs tors. theta energy: -53.758 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: 9 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -594.079702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.079702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.079702 (E_RNA) where: Base-Base interactions energy: -399.844 where: short stacking energy: -171.641 Base-Backbone interact. energy: 0.234 local terms energy: -194.470462 where: bonds (distance) C4'-P energy: -47.747 bonds (distance) P-C4' energy: -35.897 flat angles C4'-P-C4' energy: -43.463 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -43.007 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: 7, replica: 8 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -492.814045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.814045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.814045 (E_RNA) where: Base-Base interactions energy: -314.796 where: short stacking energy: -135.691 Base-Backbone interact. energy: 3.400 local terms energy: -181.417685 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -36.348 flat angles C4'-P-C4' energy: -41.388 flat angles P-C4'-P energy: -29.492 tors. eta vs tors. theta energy: -28.197 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: 300 Temperature: 1.250000 Total energy: -329.905934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.905934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.905934 (E_RNA) where: Base-Base interactions energy: -164.253 where: short stacking energy: -95.761 Base-Backbone interact. energy: -1.797 local terms energy: -163.856145 where: bonds (distance) C4'-P energy: -47.480 bonds (distance) P-C4' energy: -42.074 flat angles C4'-P-C4' energy: -30.826 flat angles P-C4'-P energy: -19.228 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: 9, replica: 5 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -297.899749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.899749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.899749 (E_RNA) where: Base-Base interactions energy: -133.676 where: short stacking energy: -90.271 Base-Backbone interact. energy: -0.123 local terms energy: -164.100335 where: bonds (distance) C4'-P energy: -42.416 bonds (distance) P-C4' energy: -40.093 flat angles C4'-P-C4' energy: -40.738 flat angles P-C4'-P energy: -26.083 tors. eta vs tors. theta energy: -14.770 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: 10, replica: 7 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -199.347390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.347390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.347390 (E_RNA) where: Base-Base interactions energy: -63.928 where: short stacking energy: -43.584 Base-Backbone interact. energy: 0.325 local terms energy: -135.743644 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -34.223 flat angles C4'-P-C4' energy: -40.354 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: 7.024 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: 1, replica: 6 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -826.621689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.621689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.621689 (E_RNA) where: Base-Base interactions energy: -567.502 where: short stacking energy: -251.100 Base-Backbone interact. energy: 0.795 local terms energy: -259.914815 where: bonds (distance) C4'-P energy: -40.065 bonds (distance) P-C4' energy: -53.900 flat angles C4'-P-C4' energy: -51.978 flat angles P-C4'-P energy: -37.264 tors. eta vs tors. theta energy: -76.709 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: 2 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -774.112140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.112140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.112140 (E_RNA) where: Base-Base interactions energy: -518.700 where: short stacking energy: -215.815 Base-Backbone interact. energy: -1.066 local terms energy: -254.346023 where: bonds (distance) C4'-P energy: -49.508 bonds (distance) P-C4' energy: -52.271 flat angles C4'-P-C4' energy: -49.640 flat angles P-C4'-P energy: -35.902 tors. eta vs tors. theta energy: -67.025 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: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -705.687764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.687764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.687764 (E_RNA) where: Base-Base interactions energy: -480.593 where: short stacking energy: -212.623 Base-Backbone interact. energy: 0.409 local terms energy: -225.504606 where: bonds (distance) C4'-P energy: -44.497 bonds (distance) P-C4' energy: -39.808 flat angles C4'-P-C4' energy: -48.063 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -59.249 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: 4, replica: 3 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -703.476753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.476753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.476753 (E_RNA) where: Base-Base interactions energy: -498.794 where: short stacking energy: -207.116 Base-Backbone interact. energy: 0.663 local terms energy: -205.345872 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -41.034 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -56.563 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: 5, replica: 4 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -663.823642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.823642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.823642 (E_RNA) where: Base-Base interactions energy: -459.273 where: short stacking energy: -192.818 Base-Backbone interact. energy: -0.166 local terms energy: -204.385133 where: bonds (distance) C4'-P energy: -31.029 bonds (distance) P-C4' energy: -42.254 flat angles C4'-P-C4' energy: -52.400 flat angles P-C4'-P energy: -23.175 tors. eta vs tors. theta energy: -55.528 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: 6, replica: 9 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -615.763296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.763296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.763296 (E_RNA) where: Base-Base interactions energy: -411.736 where: short stacking energy: -173.702 Base-Backbone interact. energy: -0.730 local terms energy: -203.297422 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -35.204 flat angles C4'-P-C4' energy: -49.747 flat angles P-C4'-P energy: -28.617 tors. eta vs tors. theta energy: -49.073 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: 8 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -476.931214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.931214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.931214 (E_RNA) where: Base-Base interactions energy: -315.622 where: short stacking energy: -152.473 Base-Backbone interact. energy: -0.955 local terms energy: -160.354380 where: bonds (distance) C4'-P energy: -25.185 bonds (distance) P-C4' energy: -34.252 flat angles C4'-P-C4' energy: -45.584 flat angles P-C4'-P energy: -24.242 tors. eta vs tors. theta energy: -31.092 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: 8, replica: 1 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -351.926445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.926445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.926445 (E_RNA) where: Base-Base interactions energy: -197.357 where: short stacking energy: -88.841 Base-Backbone interact. energy: -0.628 local terms energy: -153.940885 where: bonds (distance) C4'-P energy: -40.033 bonds (distance) P-C4' energy: -44.369 flat angles C4'-P-C4' energy: -34.595 flat angles P-C4'-P energy: -27.053 tors. eta vs tors. theta energy: -7.890 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: 9, replica: 5 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -268.761241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.761241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.761241 (E_RNA) where: Base-Base interactions energy: -134.209 where: short stacking energy: -73.241 Base-Backbone interact. energy: -1.570 local terms energy: -132.982985 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -41.703 flat angles C4'-P-C4' energy: -32.639 flat angles P-C4'-P energy: -17.280 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: 10, replica: 7 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -187.806040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.806040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.806040 (E_RNA) where: Base-Base interactions energy: -66.804 where: short stacking energy: -63.796 Base-Backbone interact. energy: -1.726 local terms energy: -119.276656 where: bonds (distance) C4'-P energy: -41.762 bonds (distance) P-C4' energy: -32.975 flat angles C4'-P-C4' energy: -31.497 flat angles P-C4'-P energy: -20.883 tors. eta vs tors. theta energy: 7.840 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: 1, replica: 6 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -813.846294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.846294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.846294 (E_RNA) where: Base-Base interactions energy: -567.965 where: short stacking energy: -253.579 Base-Backbone interact. energy: -1.265 local terms energy: -244.616433 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -47.538 flat angles C4'-P-C4' energy: -48.399 flat angles P-C4'-P energy: -31.964 tors. eta vs tors. theta energy: -74.945 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: 2, replica: 2 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -794.583378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.583378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.583378 (E_RNA) where: Base-Base interactions energy: -549.122 where: short stacking energy: -236.902 Base-Backbone interact. energy: -1.830 local terms energy: -243.631625 where: bonds (distance) C4'-P energy: -39.096 bonds (distance) P-C4' energy: -47.725 flat angles C4'-P-C4' energy: -47.180 flat angles P-C4'-P energy: -38.955 tors. eta vs tors. theta energy: -70.676 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: 3, replica: 3 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -735.535133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.535133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.535133 (E_RNA) where: Base-Base interactions energy: -508.752 where: short stacking energy: -206.229 Base-Backbone interact. energy: -0.647 local terms energy: -226.135612 where: bonds (distance) C4'-P energy: -39.583 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -51.542 flat angles P-C4'-P energy: -28.254 tors. eta vs tors. theta energy: -60.144 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: 4, replica: 10 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -702.491482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.491482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.491482 (E_RNA) where: Base-Base interactions energy: -482.667 where: short stacking energy: -209.858 Base-Backbone interact. energy: 0.946 local terms energy: -220.769995 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -23.439 tors. eta vs tors. theta energy: -60.422 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: 4 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -685.442194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.442194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.442194 (E_RNA) where: Base-Base interactions energy: -468.569 where: short stacking energy: -196.317 Base-Backbone interact. energy: -0.224 local terms energy: -216.649325 where: bonds (distance) C4'-P energy: -41.296 bonds (distance) P-C4' energy: -43.246 flat angles C4'-P-C4' energy: -48.603 flat angles P-C4'-P energy: -30.611 tors. eta vs tors. theta energy: -52.894 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: 6, replica: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -638.924042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.924042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.924042 (E_RNA) where: Base-Base interactions energy: -430.251 where: short stacking energy: -180.644 Base-Backbone interact. energy: -0.399 local terms energy: -208.274611 where: bonds (distance) C4'-P energy: -36.342 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -37.171 tors. eta vs tors. theta energy: -48.838 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: 7, replica: 8 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -495.468944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.468944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.468944 (E_RNA) where: Base-Base interactions energy: -321.926 where: short stacking energy: -139.813 Base-Backbone interact. energy: 0.088 local terms energy: -173.631576 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -34.704 flat angles P-C4'-P energy: -17.873 tors. eta vs tors. theta energy: -39.084 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: 8, replica: 1 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -371.042756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.042756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.042756 (E_RNA) where: Base-Base interactions energy: -211.416 where: short stacking energy: -106.299 Base-Backbone interact. energy: 0.395 local terms energy: -160.021581 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -39.826 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -12.965 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: 9, replica: 7 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -228.304342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.304342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.304342 (E_RNA) where: Base-Base interactions energy: -95.395 where: short stacking energy: -89.233 Base-Backbone interact. energy: 2.439 local terms energy: -135.348773 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -33.750 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: 0.230 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -265.561799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.561799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.561799 (E_RNA) where: Base-Base interactions energy: -132.233 where: short stacking energy: -76.332 Base-Backbone interact. energy: -1.199 local terms energy: -132.129993 where: bonds (distance) C4'-P energy: -37.345 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -28.692 flat angles P-C4'-P energy: -22.612 tors. eta vs tors. theta energy: 0.479 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: 1, replica: 6 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -842.440273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.440273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.440273 (E_RNA) where: Base-Base interactions energy: -570.619 where: short stacking energy: -248.170 Base-Backbone interact. energy: -0.590 local terms energy: -271.230533 where: bonds (distance) C4'-P energy: -51.753 bonds (distance) P-C4' energy: -48.790 flat angles C4'-P-C4' energy: -57.094 flat angles P-C4'-P energy: -36.699 tors. eta vs tors. theta energy: -76.895 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: 2, replica: 2 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -787.709714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.709714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.709714 (E_RNA) where: Base-Base interactions energy: -540.014 where: short stacking energy: -235.625 Base-Backbone interact. energy: -1.044 local terms energy: -246.651995 where: bonds (distance) C4'-P energy: -48.879 bonds (distance) P-C4' energy: -43.773 flat angles C4'-P-C4' energy: -50.965 flat angles P-C4'-P energy: -32.585 tors. eta vs tors. theta energy: -70.450 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: 3, replica: 3 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -723.778453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.778453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.778453 (E_RNA) where: Base-Base interactions energy: -502.767 where: short stacking energy: -210.776 Base-Backbone interact. energy: -0.392 local terms energy: -220.619006 where: bonds (distance) C4'-P energy: -38.455 bonds (distance) P-C4' energy: -47.970 flat angles C4'-P-C4' energy: -46.897 flat angles P-C4'-P energy: -28.250 tors. eta vs tors. theta energy: -59.047 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: 4 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -691.612039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.612039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.612039 (E_RNA) where: Base-Base interactions energy: -469.407 where: short stacking energy: -201.335 Base-Backbone interact. energy: -1.327 local terms energy: -220.878075 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -43.774 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -57.818 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: 10 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -708.466963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.466963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.466963 (E_RNA) where: Base-Base interactions energy: -485.698 where: short stacking energy: -219.120 Base-Backbone interact. energy: -0.304 local terms energy: -222.464545 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -40.772 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -23.202 tors. eta vs tors. theta energy: -74.091 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: 303 Temperature: 1.150000 Total energy: -647.556330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.556330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.556330 (E_RNA) where: Base-Base interactions energy: -433.396 where: short stacking energy: -173.608 Base-Backbone interact. energy: 0.499 local terms energy: -214.658936 where: bonds (distance) C4'-P energy: -41.478 bonds (distance) P-C4' energy: -39.161 flat angles C4'-P-C4' energy: -47.061 flat angles P-C4'-P energy: -31.599 tors. eta vs tors. theta energy: -55.361 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: 7, replica: 8 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -472.689664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.689664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.689664 (E_RNA) where: Base-Base interactions energy: -297.220 where: short stacking energy: -128.443 Base-Backbone interact. energy: 1.301 local terms energy: -176.770923 where: bonds (distance) C4'-P energy: -35.560 bonds (distance) P-C4' energy: -44.243 flat angles C4'-P-C4' energy: -42.018 flat angles P-C4'-P energy: -26.536 tors. eta vs tors. theta energy: -28.413 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: 8, replica: 1 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -335.182071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -335.182071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -335.182071 (E_RNA) where: Base-Base interactions energy: -192.061 where: short stacking energy: -98.657 Base-Backbone interact. energy: 0.561 local terms energy: -143.682694 where: bonds (distance) C4'-P energy: -45.897 bonds (distance) P-C4' energy: -37.869 flat angles C4'-P-C4' energy: -34.145 flat angles P-C4'-P energy: -17.460 tors. eta vs tors. theta energy: -8.311 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: 9, replica: 7 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -212.203546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.203546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.203546 (E_RNA) where: Base-Base interactions energy: -79.782 where: short stacking energy: -68.629 Base-Backbone interact. energy: 1.408 local terms energy: -133.830249 where: bonds (distance) C4'-P energy: -32.834 bonds (distance) P-C4' energy: -46.554 flat angles C4'-P-C4' energy: -32.441 flat angles P-C4'-P energy: -28.836 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: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -240.516758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.516758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.516758 (E_RNA) where: Base-Base interactions energy: -108.396 where: short stacking energy: -63.876 Base-Backbone interact. energy: -0.808 local terms energy: -131.312982 where: bonds (distance) C4'-P energy: -37.380 bonds (distance) P-C4' energy: -44.236 flat angles C4'-P-C4' energy: -24.043 flat angles P-C4'-P energy: -23.833 tors. eta vs tors. theta energy: -1.820 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: 1, replica: 6 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -815.987280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.987280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.987280 (E_RNA) where: Base-Base interactions energy: -558.995 where: short stacking energy: -248.845 Base-Backbone interact. energy: -0.353 local terms energy: -256.639271 where: bonds (distance) C4'-P energy: -44.973 bonds (distance) P-C4' energy: -47.044 flat angles C4'-P-C4' energy: -55.456 flat angles P-C4'-P energy: -31.834 tors. eta vs tors. theta energy: -77.332 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: 2, replica: 2 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -773.800171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.800171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.800171 (E_RNA) where: Base-Base interactions energy: -534.361 where: short stacking energy: -229.600 Base-Backbone interact. energy: -1.329 local terms energy: -238.109219 where: bonds (distance) C4'-P energy: -37.883 bonds (distance) P-C4' energy: -45.500 flat angles C4'-P-C4' energy: -51.133 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -70.152 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: 4 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -708.036527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.036527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.036527 (E_RNA) where: Base-Base interactions energy: -483.041 where: short stacking energy: -211.287 Base-Backbone interact. energy: -0.742 local terms energy: -224.253669 where: bonds (distance) C4'-P energy: -33.831 bonds (distance) P-C4' energy: -52.020 flat angles C4'-P-C4' energy: -38.934 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -60.739 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: 4, replica: 3 ===================================== Write number: 304 Temperature: 1.050000 Total energy: -706.644777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.644777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.644777 (E_RNA) where: Base-Base interactions energy: -484.111 where: short stacking energy: -194.666 Base-Backbone interact. energy: -0.953 local terms energy: -221.581161 where: bonds (distance) C4'-P energy: -39.916 bonds (distance) P-C4' energy: -44.000 flat angles C4'-P-C4' energy: -48.137 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -56.875 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: 5, replica: 10 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -697.065546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.065546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.065546 (E_RNA) where: Base-Base interactions energy: -462.204 where: short stacking energy: -206.907 Base-Backbone interact. energy: 0.084 local terms energy: -234.945396 where: bonds (distance) C4'-P energy: -43.034 bonds (distance) P-C4' energy: -37.237 flat angles C4'-P-C4' energy: -54.370 flat angles P-C4'-P energy: -35.522 tors. eta vs tors. theta energy: -64.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -635.720162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.720162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.720162 (E_RNA) where: Base-Base interactions energy: -437.588 where: short stacking energy: -181.385 Base-Backbone interact. energy: -1.121 local terms energy: -197.010880 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -42.792 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -45.965 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: 8 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -488.499701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.499701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.499701 (E_RNA) where: Base-Base interactions energy: -315.980 where: short stacking energy: -158.088 Base-Backbone interact. energy: -0.363 local terms energy: -172.157163 where: bonds (distance) C4'-P energy: -29.768 bonds (distance) P-C4' energy: -34.117 flat angles C4'-P-C4' energy: -43.201 flat angles P-C4'-P energy: -27.745 tors. eta vs tors. theta energy: -37.325 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: 8, replica: 1 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -329.002954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.002954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.002954 (E_RNA) where: Base-Base interactions energy: -176.127 where: short stacking energy: -108.637 Base-Backbone interact. energy: 1.247 local terms energy: -154.123141 where: bonds (distance) C4'-P energy: -36.693 bonds (distance) P-C4' energy: -46.575 flat angles C4'-P-C4' energy: -44.011 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -10.372 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: 5 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -315.804822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.804822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.804822 (E_RNA) where: Base-Base interactions energy: -182.800 where: short stacking energy: -109.746 Base-Backbone interact. energy: -0.769 local terms energy: -132.235842 where: bonds (distance) C4'-P energy: -31.522 bonds (distance) P-C4' energy: -35.976 flat angles C4'-P-C4' energy: -33.823 flat angles P-C4'-P energy: -16.237 tors. eta vs tors. theta energy: -14.678 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: 10, replica: 7 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -210.979857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.979857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.979857 (E_RNA) where: Base-Base interactions energy: -69.815 where: short stacking energy: -52.361 Base-Backbone interact. energy: 0.639 local terms energy: -141.803264 where: bonds (distance) C4'-P energy: -42.941 bonds (distance) P-C4' energy: -35.798 flat angles C4'-P-C4' energy: -26.979 flat angles P-C4'-P energy: -31.972 tors. eta vs tors. theta energy: -4.113 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: 6 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -806.165728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.165728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.165728 (E_RNA) where: Base-Base interactions energy: -557.430 where: short stacking energy: -231.943 Base-Backbone interact. energy: -0.067 local terms energy: -248.668885 where: bonds (distance) C4'-P energy: -39.909 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -48.176 flat angles P-C4'-P energy: -40.693 tors. eta vs tors. theta energy: -75.331 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: 2, replica: 2 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -764.710743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.710743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.710743 (E_RNA) where: Base-Base interactions energy: -519.923 where: short stacking energy: -226.068 Base-Backbone interact. energy: -1.437 local terms energy: -243.350754 where: bonds (distance) C4'-P energy: -40.196 bonds (distance) P-C4' energy: -48.965 flat angles C4'-P-C4' energy: -53.528 flat angles P-C4'-P energy: -34.120 tors. eta vs tors. theta energy: -66.542 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: 4 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -718.610553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.610553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.610553 (E_RNA) where: Base-Base interactions energy: -496.494 where: short stacking energy: -217.046 Base-Backbone interact. energy: -0.490 local terms energy: -221.627432 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -39.047 flat angles C4'-P-C4' energy: -44.941 flat angles P-C4'-P energy: -31.407 tors. eta vs tors. theta energy: -63.275 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: 4, replica: 10 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -707.727585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.727585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.727585 (E_RNA) where: Base-Base interactions energy: -478.909 where: short stacking energy: -215.771 Base-Backbone interact. energy: -0.005 local terms energy: -228.814022 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -43.265 flat angles C4'-P-C4' energy: -44.020 flat angles P-C4'-P energy: -33.971 tors. eta vs tors. theta energy: -63.722 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: 5, replica: 3 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -671.499508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.499508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.499508 (E_RNA) where: Base-Base interactions energy: -463.228 where: short stacking energy: -183.601 Base-Backbone interact. energy: -0.932 local terms energy: -207.339854 where: bonds (distance) C4'-P energy: -38.907 bonds (distance) P-C4' energy: -38.377 flat angles C4'-P-C4' energy: -48.821 flat angles P-C4'-P energy: -30.507 tors. eta vs tors. theta energy: -50.729 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: 9 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -616.514124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.514124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.514124 (E_RNA) where: Base-Base interactions energy: -419.765 where: short stacking energy: -184.301 Base-Backbone interact. energy: -1.267 local terms energy: -195.481989 where: bonds (distance) C4'-P energy: -27.954 bonds (distance) P-C4' energy: -49.944 flat angles C4'-P-C4' energy: -44.646 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -41.710 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: 7, replica: 8 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -451.839868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.839868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.839868 (E_RNA) where: Base-Base interactions energy: -292.344 where: short stacking energy: -128.598 Base-Backbone interact. energy: -0.818 local terms energy: -158.677836 where: bonds (distance) C4'-P energy: -32.740 bonds (distance) P-C4' energy: -41.617 flat angles C4'-P-C4' energy: -28.644 flat angles P-C4'-P energy: -27.025 tors. eta vs tors. theta energy: -28.652 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: 8, replica: 5 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -319.441799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.441799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.441799 (E_RNA) where: Base-Base interactions energy: -172.650 where: short stacking energy: -75.975 Base-Backbone interact. energy: 0.589 local terms energy: -147.381065 where: bonds (distance) C4'-P energy: -40.539 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -33.704 flat angles P-C4'-P energy: -24.443 tors. eta vs tors. theta energy: -7.316 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: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -334.673441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.673441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.673441 (E_RNA) where: Base-Base interactions energy: -184.495 where: short stacking energy: -98.336 Base-Backbone interact. energy: -1.286 local terms energy: -148.892745 where: bonds (distance) C4'-P energy: -40.624 bonds (distance) P-C4' energy: -39.171 flat angles C4'-P-C4' energy: -38.211 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: -6.857 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: 10, replica: 7 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -202.361178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.361178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.361178 (E_RNA) where: Base-Base interactions energy: -95.426 where: short stacking energy: -72.322 Base-Backbone interact. energy: -1.440 local terms energy: -105.495387 where: bonds (distance) C4'-P energy: -31.458 bonds (distance) P-C4' energy: -33.205 flat angles C4'-P-C4' energy: -25.693 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: 6.512 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: 1, replica: 6 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -821.659652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.659652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.659652 (E_RNA) where: Base-Base interactions energy: -562.570 where: short stacking energy: -242.682 Base-Backbone interact. energy: -0.183 local terms energy: -258.906653 where: bonds (distance) C4'-P energy: -47.405 bonds (distance) P-C4' energy: -52.595 flat angles C4'-P-C4' energy: -52.005 flat angles P-C4'-P energy: -36.495 tors. eta vs tors. theta energy: -70.407 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: 2 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -771.505426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.505426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.505426 (E_RNA) where: Base-Base interactions energy: -529.554 where: short stacking energy: -225.747 Base-Backbone interact. energy: 0.153 local terms energy: -242.103857 where: bonds (distance) C4'-P energy: -41.804 bonds (distance) P-C4' energy: -50.861 flat angles C4'-P-C4' energy: -51.286 flat angles P-C4'-P energy: -29.384 tors. eta vs tors. theta energy: -68.768 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: 4 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -759.240395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.240395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.240395 (E_RNA) where: Base-Base interactions energy: -522.730 where: short stacking energy: -235.918 Base-Backbone interact. energy: -1.495 local terms energy: -235.014983 where: bonds (distance) C4'-P energy: -45.337 bonds (distance) P-C4' energy: -36.256 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -37.872 tors. eta vs tors. theta energy: -67.209 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: 4, replica: 10 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -730.104555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.104555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.104555 (E_RNA) where: Base-Base interactions energy: -493.989 where: short stacking energy: -224.348 Base-Backbone interact. energy: -1.864 local terms energy: -234.252317 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -42.994 flat angles C4'-P-C4' energy: -50.242 flat angles P-C4'-P energy: -26.705 tors. eta vs tors. theta energy: -73.266 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: 3 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -670.211230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.211230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.211230 (E_RNA) where: Base-Base interactions energy: -456.456 where: short stacking energy: -193.283 Base-Backbone interact. energy: -0.641 local terms energy: -213.114724 where: bonds (distance) C4'-P energy: -30.603 bonds (distance) P-C4' energy: -42.302 flat angles C4'-P-C4' energy: -49.981 flat angles P-C4'-P energy: -30.257 tors. eta vs tors. theta energy: -59.971 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: 6, replica: 9 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -622.892283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.892283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.892283 (E_RNA) where: Base-Base interactions energy: -420.658 where: short stacking energy: -171.186 Base-Backbone interact. energy: -2.182 local terms energy: -200.052625 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -47.044 flat angles P-C4'-P energy: -33.658 tors. eta vs tors. theta energy: -46.353 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: 7, replica: 8 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -492.965257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.965257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.965257 (E_RNA) where: Base-Base interactions energy: -304.885 where: short stacking energy: -139.268 Base-Backbone interact. energy: -0.117 local terms energy: -187.963251 where: bonds (distance) C4'-P energy: -44.173 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -41.905 flat angles P-C4'-P energy: -19.866 tors. eta vs tors. theta energy: -41.773 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: 8, replica: 5 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -383.590380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.590380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.590380 (E_RNA) where: Base-Base interactions energy: -228.803 where: short stacking energy: -117.007 Base-Backbone interact. energy: 2.618 local terms energy: -157.405205 where: bonds (distance) C4'-P energy: -33.079 bonds (distance) P-C4' energy: -45.196 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -29.373 tors. eta vs tors. theta energy: -17.967 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: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -325.529901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.529901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.529901 (E_RNA) where: Base-Base interactions energy: -193.346 where: short stacking energy: -104.506 Base-Backbone interact. energy: 0.942 local terms energy: -133.125056 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -27.392 flat angles P-C4'-P energy: -14.974 tors. eta vs tors. theta energy: -9.716 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: 7 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -205.978580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.978580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.978580 (E_RNA) where: Base-Base interactions energy: -68.728 where: short stacking energy: -64.437 Base-Backbone interact. energy: -1.431 local terms energy: -135.819792 where: bonds (distance) C4'-P energy: -32.188 bonds (distance) P-C4' energy: -43.537 flat angles C4'-P-C4' energy: -36.822 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: -4.540 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: 6 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -821.586562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.586562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.586562 (E_RNA) where: Base-Base interactions energy: -576.056 where: short stacking energy: -250.951 Base-Backbone interact. energy: -0.764 local terms energy: -244.766971 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -47.739 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -74.336 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: 4 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -750.030205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.030205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.030205 (E_RNA) where: Base-Base interactions energy: -531.449 where: short stacking energy: -226.581 Base-Backbone interact. energy: -1.484 local terms energy: -217.096891 where: bonds (distance) C4'-P energy: -33.235 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -48.504 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -68.276 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: 3, replica: 2 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -774.538483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.538483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.538483 (E_RNA) where: Base-Base interactions energy: -532.791 where: short stacking energy: -228.306 Base-Backbone interact. energy: -0.560 local terms energy: -241.187612 where: bonds (distance) C4'-P energy: -43.482 bonds (distance) P-C4' energy: -39.466 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -33.631 tors. eta vs tors. theta energy: -72.520 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: 4, replica: 10 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -717.313444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.313444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.313444 (E_RNA) where: Base-Base interactions energy: -488.211 where: short stacking energy: -224.726 Base-Backbone interact. energy: -0.040 local terms energy: -229.062302 where: bonds (distance) C4'-P energy: -34.984 bonds (distance) P-C4' energy: -47.858 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -26.370 tors. eta vs tors. theta energy: -71.700 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: 3 ===================================== Write number: 307 Temperature: 1.100000 Total energy: -666.569455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.569455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.569455 (E_RNA) where: Base-Base interactions energy: -467.314 where: short stacking energy: -198.201 Base-Backbone interact. energy: -0.849 local terms energy: -198.407264 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -30.056 flat angles C4'-P-C4' energy: -48.486 flat angles P-C4'-P energy: -36.834 tors. eta vs tors. theta energy: -45.916 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: 6, replica: 9 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -605.009378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.009378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.009378 (E_RNA) where: Base-Base interactions energy: -408.137 where: short stacking energy: -162.503 Base-Backbone interact. energy: -0.125 local terms energy: -196.746718 where: bonds (distance) C4'-P energy: -45.175 bonds (distance) P-C4' energy: -45.771 flat angles C4'-P-C4' energy: -36.525 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -43.652 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: 7, replica: 8 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -491.883055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.883055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.883055 (E_RNA) where: Base-Base interactions energy: -317.151 where: short stacking energy: -158.065 Base-Backbone interact. energy: -0.587 local terms energy: -174.144728 where: bonds (distance) C4'-P energy: -31.560 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -37.298 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -36.484 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: 8, replica: 5 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -364.009003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.009003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.009003 (E_RNA) where: Base-Base interactions energy: -204.691 where: short stacking energy: -110.759 Base-Backbone interact. energy: -0.947 local terms energy: -158.370850 where: bonds (distance) C4'-P energy: -39.742 bonds (distance) P-C4' energy: -43.295 flat angles C4'-P-C4' energy: -33.228 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -18.189 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: 9, replica: 1 ===================================== Write number: 307 Temperature: 1.300000 Total energy: -315.066498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.066498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.066498 (E_RNA) where: Base-Base interactions energy: -175.446 where: short stacking energy: -97.484 Base-Backbone interact. energy: 2.251 local terms energy: -141.870806 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -31.999 flat angles C4'-P-C4' energy: -35.662 flat angles P-C4'-P energy: -25.345 tors. eta vs tors. theta energy: -9.007 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: 10, replica: 7 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -220.663597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.663597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.663597 (E_RNA) where: Base-Base interactions energy: -82.803 where: short stacking energy: -71.033 Base-Backbone interact. energy: 1.494 local terms energy: -139.354509 where: bonds (distance) C4'-P energy: -35.442 bonds (distance) P-C4' energy: -46.900 flat angles C4'-P-C4' energy: -29.001 flat angles P-C4'-P energy: -17.477 tors. eta vs tors. theta energy: -10.535 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: 1, replica: 6 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -820.973894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.973894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.973894 (E_RNA) where: Base-Base interactions energy: -561.816 where: short stacking energy: -248.526 Base-Backbone interact. energy: -0.410 local terms energy: -258.747778 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -55.674 flat angles P-C4'-P energy: -37.448 tors. eta vs tors. theta energy: -78.799 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: 2, replica: 4 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -742.187270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.187270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.187270 (E_RNA) where: Base-Base interactions energy: -517.840 where: short stacking energy: -222.054 Base-Backbone interact. energy: -0.024 local terms energy: -224.323447 where: bonds (distance) C4'-P energy: -44.153 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -39.020 flat angles P-C4'-P energy: -30.755 tors. eta vs tors. theta energy: -68.791 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: 2 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -760.016626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.016626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.016626 (E_RNA) where: Base-Base interactions energy: -524.162 where: short stacking energy: -221.277 Base-Backbone interact. energy: -0.224 local terms energy: -235.631210 where: bonds (distance) C4'-P energy: -40.506 bonds (distance) P-C4' energy: -46.096 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -35.929 tors. eta vs tors. theta energy: -67.052 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: 10 ===================================== Write number: 308 Temperature: 1.050000 Total energy: -678.029104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.029104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.029104 (E_RNA) where: Base-Base interactions energy: -460.058 where: short stacking energy: -199.214 Base-Backbone interact. energy: 0.362 local terms energy: -218.332649 where: bonds (distance) C4'-P energy: -39.259 bonds (distance) P-C4' energy: -39.013 flat angles C4'-P-C4' energy: -44.234 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -63.076 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: 5, replica: 3 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -684.021091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.021091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.021091 (E_RNA) where: Base-Base interactions energy: -480.245 where: short stacking energy: -190.121 Base-Backbone interact. energy: -0.008 local terms energy: -203.767153 where: bonds (distance) C4'-P energy: -34.900 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -29.895 tors. eta vs tors. theta energy: -56.738 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: 6, replica: 9 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -583.354787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.354787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.354787 (E_RNA) where: Base-Base interactions energy: -390.010 where: short stacking energy: -167.680 Base-Backbone interact. energy: -1.680 local terms energy: -191.664516 where: bonds (distance) C4'-P energy: -40.388 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -36.148 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: 8 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -488.451808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.451808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.451808 (E_RNA) where: Base-Base interactions energy: -310.486 where: short stacking energy: -136.788 Base-Backbone interact. energy: -0.729 local terms energy: -177.237040 where: bonds (distance) C4'-P energy: -30.020 bonds (distance) P-C4' energy: -42.692 flat angles C4'-P-C4' energy: -53.098 flat angles P-C4'-P energy: -22.401 tors. eta vs tors. theta energy: -29.027 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: 8, replica: 5 ===================================== Write number: 308 Temperature: 1.250000 Total energy: -388.322434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.322434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.322434 (E_RNA) where: Base-Base interactions energy: -229.685 where: short stacking energy: -111.052 Base-Backbone interact. energy: 1.102 local terms energy: -159.739353 where: bonds (distance) C4'-P energy: -38.384 bonds (distance) P-C4' energy: -41.292 flat angles C4'-P-C4' energy: -33.358 flat angles P-C4'-P energy: -27.536 tors. eta vs tors. theta energy: -19.171 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: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -299.304645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.304645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.304645 (E_RNA) where: Base-Base interactions energy: -155.317 where: short stacking energy: -63.505 Base-Backbone interact. energy: 1.641 local terms energy: -145.629439 where: bonds (distance) C4'-P energy: -35.653 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -37.418 flat angles P-C4'-P energy: -28.289 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: 10, replica: 7 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -217.183654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.183654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.183654 (E_RNA) where: Base-Base interactions energy: -68.034 where: short stacking energy: -67.441 Base-Backbone interact. energy: -0.431 local terms energy: -148.718442 where: bonds (distance) C4'-P energy: -35.297 bonds (distance) P-C4' energy: -54.303 flat angles C4'-P-C4' energy: -33.486 flat angles P-C4'-P energy: -27.432 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: 1, replica: 6 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -818.520596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.520596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.520596 (E_RNA) where: Base-Base interactions energy: -562.459 where: short stacking energy: -257.668 Base-Backbone interact. energy: -0.635 local terms energy: -255.427134 where: bonds (distance) C4'-P energy: -41.642 bonds (distance) P-C4' energy: -33.506 flat angles C4'-P-C4' energy: -58.036 flat angles P-C4'-P energy: -39.327 tors. eta vs tors. theta energy: -82.916 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: 2, replica: 2 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -768.346941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.346941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.346941 (E_RNA) where: Base-Base interactions energy: -521.861 where: short stacking energy: -234.359 Base-Backbone interact. energy: -0.332 local terms energy: -246.153491 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -46.071 flat angles C4'-P-C4' energy: -51.151 flat angles P-C4'-P energy: -38.685 tors. eta vs tors. theta energy: -70.362 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: 3, replica: 4 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -722.314588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.314588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.314588 (E_RNA) where: Base-Base interactions energy: -495.294 where: short stacking energy: -216.431 Base-Backbone interact. energy: 0.641 local terms energy: -227.661680 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -45.670 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -35.517 tors. eta vs tors. theta energy: -60.499 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: 4, replica: 10 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -705.175563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.175563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.175563 (E_RNA) where: Base-Base interactions energy: -472.940 where: short stacking energy: -210.998 Base-Backbone interact. energy: -1.019 local terms energy: -231.217065 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -46.757 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -27.328 tors. eta vs tors. theta energy: -58.784 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: 3 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -689.781293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.781293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.781293 (E_RNA) where: Base-Base interactions energy: -482.887 where: short stacking energy: -187.887 Base-Backbone interact. energy: 3.131 local terms energy: -210.025031 where: bonds (distance) C4'-P energy: -33.114 bonds (distance) P-C4' energy: -49.337 flat angles C4'-P-C4' energy: -46.872 flat angles P-C4'-P energy: -27.932 tors. eta vs tors. theta energy: -52.769 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: 9 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -600.115393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.115393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.115393 (E_RNA) where: Base-Base interactions energy: -397.165 where: short stacking energy: -157.506 Base-Backbone interact. energy: -0.623 local terms energy: -202.327194 where: bonds (distance) C4'-P energy: -46.278 bonds (distance) P-C4' energy: -41.819 flat angles C4'-P-C4' energy: -44.919 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -39.984 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: 8 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -494.144768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.144768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.144768 (E_RNA) where: Base-Base interactions energy: -313.046 where: short stacking energy: -143.164 Base-Backbone interact. energy: -0.345 local terms energy: -180.753443 where: bonds (distance) C4'-P energy: -31.238 bonds (distance) P-C4' energy: -44.552 flat angles C4'-P-C4' energy: -43.908 flat angles P-C4'-P energy: -30.307 tors. eta vs tors. theta energy: -30.748 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: 5 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -412.753446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.753446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.753446 (E_RNA) where: Base-Base interactions energy: -246.548 where: short stacking energy: -126.132 Base-Backbone interact. energy: -0.741 local terms energy: -165.463835 where: bonds (distance) C4'-P energy: -39.150 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -23.087 tors. eta vs tors. theta energy: -22.460 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -389.094588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.094588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.094588 (E_RNA) where: Base-Base interactions energy: -233.606 where: short stacking energy: -102.965 Base-Backbone interact. energy: 1.461 local terms energy: -156.949328 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -43.154 flat angles C4'-P-C4' energy: -31.884 flat angles P-C4'-P energy: -25.969 tors. eta vs tors. theta energy: -18.202 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: 10, replica: 7 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -191.883528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.883528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.883528 (E_RNA) where: Base-Base interactions energy: -68.779 where: short stacking energy: -49.873 Base-Backbone interact. energy: -0.281 local terms energy: -122.823212 where: bonds (distance) C4'-P energy: -34.516 bonds (distance) P-C4' energy: -37.827 flat angles C4'-P-C4' energy: -38.853 flat angles P-C4'-P energy: -24.305 tors. eta vs tors. theta energy: 12.678 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: 1, replica: 6 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -832.012519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.012519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.012519 (E_RNA) where: Base-Base interactions energy: -570.048 where: short stacking energy: -254.297 Base-Backbone interact. energy: -0.308 local terms energy: -261.656548 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -50.834 flat angles C4'-P-C4' energy: -52.974 flat angles P-C4'-P energy: -37.398 tors. eta vs tors. theta energy: -79.996 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: 2, replica: 2 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -788.244867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.244867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.244867 (E_RNA) where: Base-Base interactions energy: -554.106 where: short stacking energy: -240.282 Base-Backbone interact. energy: -0.350 local terms energy: -233.788612 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -36.041 flat angles C4'-P-C4' energy: -48.238 flat angles P-C4'-P energy: -37.247 tors. eta vs tors. theta energy: -69.274 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: 3, replica: 4 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -722.608585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.608585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.608585 (E_RNA) where: Base-Base interactions energy: -512.211 where: short stacking energy: -195.108 Base-Backbone interact. energy: -1.746 local terms energy: -208.651519 where: bonds (distance) C4'-P energy: -33.946 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -48.922 flat angles P-C4'-P energy: -33.206 tors. eta vs tors. theta energy: -54.180 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: 310 Temperature: 1.050000 Total energy: -705.141046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.141046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.141046 (E_RNA) where: Base-Base interactions energy: -482.817 where: short stacking energy: -212.825 Base-Backbone interact. energy: 0.140 local terms energy: -222.464372 where: bonds (distance) C4'-P energy: -42.645 bonds (distance) P-C4' energy: -44.341 flat angles C4'-P-C4' energy: -41.687 flat angles P-C4'-P energy: -33.736 tors. eta vs tors. theta energy: -60.056 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: 5, replica: 3 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -708.234225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.234225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.234225 (E_RNA) where: Base-Base interactions energy: -480.470 where: short stacking energy: -201.950 Base-Backbone interact. energy: 0.825 local terms energy: -228.588656 where: bonds (distance) C4'-P energy: -36.619 bonds (distance) P-C4' energy: -49.157 flat angles C4'-P-C4' energy: -51.481 flat angles P-C4'-P energy: -31.119 tors. eta vs tors. theta energy: -60.213 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: 9 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -641.357867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.357867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.357867 (E_RNA) where: Base-Base interactions energy: -449.959 where: short stacking energy: -182.714 Base-Backbone interact. energy: 1.004 local terms energy: -192.402918 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -29.324 flat angles C4'-P-C4' energy: -46.818 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -45.120 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: 8 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -513.362631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.362631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.362631 (E_RNA) where: Base-Base interactions energy: -324.184 where: short stacking energy: -142.739 Base-Backbone interact. energy: -0.294 local terms energy: -188.884541 where: bonds (distance) C4'-P energy: -34.630 bonds (distance) P-C4' energy: -47.297 flat angles C4'-P-C4' energy: -42.363 flat angles P-C4'-P energy: -23.324 tors. eta vs tors. theta energy: -41.271 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: 5 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -393.662143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.662143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.662143 (E_RNA) where: Base-Base interactions energy: -254.725 where: short stacking energy: -118.101 Base-Backbone interact. energy: -0.427 local terms energy: -138.511071 where: bonds (distance) C4'-P energy: -37.770 bonds (distance) P-C4' energy: -33.543 flat angles C4'-P-C4' energy: -26.640 flat angles P-C4'-P energy: -19.523 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: 9, replica: 1 ===================================== Write number: 310 Temperature: 1.300000 Total energy: -375.975320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.975320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.975320 (E_RNA) where: Base-Base interactions energy: -216.254 where: short stacking energy: -111.172 Base-Backbone interact. energy: -2.347 local terms energy: -157.374985 where: bonds (distance) C4'-P energy: -43.180 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -17.767 tors. eta vs tors. theta energy: -14.487 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: 10, replica: 7 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -219.341185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.341185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.341185 (E_RNA) where: Base-Base interactions energy: -69.248 where: short stacking energy: -62.765 Base-Backbone interact. energy: 2.966 local terms energy: -153.059812 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -17.914 tors. eta vs tors. theta energy: -5.594 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: 6 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -837.813763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.813763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.813763 (E_RNA) where: Base-Base interactions energy: -586.239 where: short stacking energy: -263.927 Base-Backbone interact. energy: -0.287 local terms energy: -251.287731 where: bonds (distance) C4'-P energy: -53.350 bonds (distance) P-C4' energy: -47.522 flat angles C4'-P-C4' energy: -44.510 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -79.799 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: 2, replica: 2 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -780.674412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.674412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.674412 (E_RNA) where: Base-Base interactions energy: -534.526 where: short stacking energy: -229.371 Base-Backbone interact. energy: -0.202 local terms energy: -245.946707 where: bonds (distance) C4'-P energy: -47.450 bonds (distance) P-C4' energy: -49.202 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -32.062 tors. eta vs tors. theta energy: -66.679 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: 311 Temperature: 1.000000 Total energy: -736.199962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.199962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.199962 (E_RNA) where: Base-Base interactions energy: -517.485 where: short stacking energy: -213.140 Base-Backbone interact. energy: -2.047 local terms energy: -216.668013 where: bonds (distance) C4'-P energy: -43.966 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -46.668 flat angles P-C4'-P energy: -27.739 tors. eta vs tors. theta energy: -61.162 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: 4, replica: 10 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -697.703661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.703661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.703661 (E_RNA) where: Base-Base interactions energy: -471.744 where: short stacking energy: -212.275 Base-Backbone interact. energy: -0.178 local terms energy: -225.781549 where: bonds (distance) C4'-P energy: -46.196 bonds (distance) P-C4' energy: -48.729 flat angles C4'-P-C4' energy: -40.420 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -60.887 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: 3 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -714.417117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.417117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.417117 (E_RNA) where: Base-Base interactions energy: -492.310 where: short stacking energy: -198.129 Base-Backbone interact. energy: -1.443 local terms energy: -220.663573 where: bonds (distance) C4'-P energy: -44.038 bonds (distance) P-C4' energy: -35.778 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -32.347 tors. eta vs tors. theta energy: -60.620 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: 6, replica: 9 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -634.138831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.138831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.138831 (E_RNA) where: Base-Base interactions energy: -437.453 where: short stacking energy: -180.802 Base-Backbone interact. energy: 0.274 local terms energy: -196.959752 where: bonds (distance) C4'-P energy: -32.259 bonds (distance) P-C4' energy: -36.242 flat angles C4'-P-C4' energy: -50.672 flat angles P-C4'-P energy: -25.454 tors. eta vs tors. theta energy: -52.333 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: 8 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -522.439733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.439733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.439733 (E_RNA) where: Base-Base interactions energy: -328.410 where: short stacking energy: -158.944 Base-Backbone interact. energy: -1.619 local terms energy: -192.410699 where: bonds (distance) C4'-P energy: -44.218 bonds (distance) P-C4' energy: -42.751 flat angles C4'-P-C4' energy: -29.193 flat angles P-C4'-P energy: -27.523 tors. eta vs tors. theta energy: -48.727 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: 5 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -429.568399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.568399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.568399 (E_RNA) where: Base-Base interactions energy: -272.178 where: short stacking energy: -117.959 Base-Backbone interact. energy: -1.006 local terms energy: -156.383935 where: bonds (distance) C4'-P energy: -38.411 bonds (distance) P-C4' energy: -45.015 flat angles C4'-P-C4' energy: -40.102 flat angles P-C4'-P energy: -14.451 tors. eta vs tors. theta energy: -18.405 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: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -341.762431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.762431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.762431 (E_RNA) where: Base-Base interactions energy: -202.990 where: short stacking energy: -102.771 Base-Backbone interact. energy: 3.738 local terms energy: -142.510452 where: bonds (distance) C4'-P energy: -36.483 bonds (distance) P-C4' energy: -28.851 flat angles C4'-P-C4' energy: -41.854 flat angles P-C4'-P energy: -21.932 tors. eta vs tors. theta energy: -13.391 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: 7 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -186.794710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.794710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.794710 (E_RNA) where: Base-Base interactions energy: -63.603 where: short stacking energy: -53.853 Base-Backbone interact. energy: -0.731 local terms energy: -122.460912 where: bonds (distance) C4'-P energy: -33.109 bonds (distance) P-C4' energy: -40.590 flat angles C4'-P-C4' energy: -33.028 flat angles P-C4'-P energy: -24.623 tors. eta vs tors. theta energy: 8.888 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: 6 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -824.966119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.966119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.966119 (E_RNA) where: Base-Base interactions energy: -566.640 where: short stacking energy: -242.937 Base-Backbone interact. energy: 1.031 local terms energy: -259.356467 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -45.024 flat angles C4'-P-C4' energy: -54.899 flat angles P-C4'-P energy: -40.387 tors. eta vs tors. theta energy: -76.099 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: 2 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -783.596552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.596552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.596552 (E_RNA) where: Base-Base interactions energy: -545.905 where: short stacking energy: -241.218 Base-Backbone interact. energy: -0.739 local terms energy: -236.951879 where: bonds (distance) C4'-P energy: -37.830 bonds (distance) P-C4' energy: -47.533 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -34.838 tors. eta vs tors. theta energy: -69.643 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: 3, replica: 4 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -744.790881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.790881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.790881 (E_RNA) where: Base-Base interactions energy: -517.400 where: short stacking energy: -218.090 Base-Backbone interact. energy: -0.788 local terms energy: -226.602786 where: bonds (distance) C4'-P energy: -44.788 bonds (distance) P-C4' energy: -43.765 flat angles C4'-P-C4' energy: -52.998 flat angles P-C4'-P energy: -27.183 tors. eta vs tors. theta energy: -57.870 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: 4, replica: 10 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -685.638915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.638915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.638915 (E_RNA) where: Base-Base interactions energy: -465.261 where: short stacking energy: -194.177 Base-Backbone interact. energy: -1.279 local terms energy: -219.099130 where: bonds (distance) C4'-P energy: -39.459 bonds (distance) P-C4' energy: -48.358 flat angles C4'-P-C4' energy: -48.804 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -54.732 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: 5, replica: 3 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -683.720997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.720997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.720997 (E_RNA) where: Base-Base interactions energy: -471.784 where: short stacking energy: -198.798 Base-Backbone interact. energy: 0.233 local terms energy: -212.169491 where: bonds (distance) C4'-P energy: -38.560 bonds (distance) P-C4' energy: -40.527 flat angles C4'-P-C4' energy: -42.911 flat angles P-C4'-P energy: -37.922 tors. eta vs tors. theta energy: -52.249 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: 9 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -644.460911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.460911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.460911 (E_RNA) where: Base-Base interactions energy: -444.230 where: short stacking energy: -192.620 Base-Backbone interact. energy: -0.056 local terms energy: -200.174169 where: bonds (distance) C4'-P energy: -35.433 bonds (distance) P-C4' energy: -36.050 flat angles C4'-P-C4' energy: -47.500 flat angles P-C4'-P energy: -29.586 tors. eta vs tors. theta energy: -51.606 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: 5 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -453.286783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.286783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.286783 (E_RNA) where: Base-Base interactions energy: -289.521 where: short stacking energy: -144.797 Base-Backbone interact. energy: 3.235 local terms energy: -167.001617 where: bonds (distance) C4'-P energy: -38.805 bonds (distance) P-C4' energy: -36.905 flat angles C4'-P-C4' energy: -36.955 flat angles P-C4'-P energy: -22.629 tors. eta vs tors. theta energy: -31.707 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: 312 Temperature: 1.250000 Total energy: -468.692747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.692747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.692747 (E_RNA) where: Base-Base interactions energy: -297.229 where: short stacking energy: -137.205 Base-Backbone interact. energy: -0.884 local terms energy: -170.579224 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -38.733 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -30.369 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: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -331.989164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.989164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.989164 (E_RNA) where: Base-Base interactions energy: -196.592 where: short stacking energy: -90.231 Base-Backbone interact. energy: -0.257 local terms energy: -135.140958 where: bonds (distance) C4'-P energy: -43.122 bonds (distance) P-C4' energy: -31.181 flat angles C4'-P-C4' energy: -34.748 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -8.922 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: 7 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -202.925227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.925227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.925227 (E_RNA) where: Base-Base interactions energy: -65.129 where: short stacking energy: -63.189 Base-Backbone interact. energy: -0.634 local terms energy: -137.162099 where: bonds (distance) C4'-P energy: -26.141 bonds (distance) P-C4' energy: -47.591 flat angles C4'-P-C4' energy: -37.458 flat angles P-C4'-P energy: -24.021 tors. eta vs tors. theta energy: -1.950 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: 6 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -815.131038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.131038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.131038 (E_RNA) where: Base-Base interactions energy: -558.861 where: short stacking energy: -249.739 Base-Backbone interact. energy: -0.224 local terms energy: -256.046257 where: bonds (distance) C4'-P energy: -46.855 bonds (distance) P-C4' energy: -52.067 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -78.744 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: 2 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -796.882520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.882520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.882520 (E_RNA) where: Base-Base interactions energy: -552.164 where: short stacking energy: -237.710 Base-Backbone interact. energy: -0.922 local terms energy: -243.795839 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -48.361 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -31.681 tors. eta vs tors. theta energy: -69.640 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: 3, replica: 4 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -749.505322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.505322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.505322 (E_RNA) where: Base-Base interactions energy: -525.489 where: short stacking energy: -228.707 Base-Backbone interact. energy: -2.841 local terms energy: -221.175176 where: bonds (distance) C4'-P energy: -35.536 bonds (distance) P-C4' energy: -41.926 flat angles C4'-P-C4' energy: -48.386 flat angles P-C4'-P energy: -34.518 tors. eta vs tors. theta energy: -60.808 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: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -743.236851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.236851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.236851 (E_RNA) where: Base-Base interactions energy: -493.384 where: short stacking energy: -224.318 Base-Backbone interact. energy: -1.151 local terms energy: -248.701067 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -45.255 flat angles C4'-P-C4' energy: -51.807 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -74.182 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: 5, replica: 10 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -661.438847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.438847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.438847 (E_RNA) where: Base-Base interactions energy: -452.370 where: short stacking energy: -184.928 Base-Backbone interact. energy: -0.148 local terms energy: -208.920885 where: bonds (distance) C4'-P energy: -41.820 bonds (distance) P-C4' energy: -34.996 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -32.478 tors. eta vs tors. theta energy: -51.757 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: 6, replica: 9 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -636.491983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.491983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.491983 (E_RNA) where: Base-Base interactions energy: -435.928 where: short stacking energy: -187.246 Base-Backbone interact. energy: -0.134 local terms energy: -200.429159 where: bonds (distance) C4'-P energy: -38.854 bonds (distance) P-C4' energy: -42.183 flat angles C4'-P-C4' energy: -47.029 flat angles P-C4'-P energy: -22.393 tors. eta vs tors. theta energy: -49.971 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: 5 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -451.247795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.247795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.247795 (E_RNA) where: Base-Base interactions energy: -294.126 where: short stacking energy: -149.384 Base-Backbone interact. energy: 4.082 local terms energy: -161.204316 where: bonds (distance) C4'-P energy: -37.461 bonds (distance) P-C4' energy: -37.529 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -24.239 tors. eta vs tors. theta energy: -21.301 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: 8, replica: 8 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -497.910935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.910935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.910935 (E_RNA) where: Base-Base interactions energy: -321.437 where: short stacking energy: -135.281 Base-Backbone interact. energy: -1.214 local terms energy: -175.259560 where: bonds (distance) C4'-P energy: -33.785 bonds (distance) P-C4' energy: -41.527 flat angles C4'-P-C4' energy: -41.320 flat angles P-C4'-P energy: -25.013 tors. eta vs tors. theta energy: -33.615 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -329.502184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.502184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.502184 (E_RNA) where: Base-Base interactions energy: -176.456 where: short stacking energy: -86.311 Base-Backbone interact. energy: 1.096 local terms energy: -154.141832 where: bonds (distance) C4'-P energy: -44.499 bonds (distance) P-C4' energy: -36.799 flat angles C4'-P-C4' energy: -44.495 flat angles P-C4'-P energy: -22.107 tors. eta vs tors. theta energy: -6.241 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: 7 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -194.834162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.834162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.834162 (E_RNA) where: Base-Base interactions energy: -68.772 where: short stacking energy: -57.845 Base-Backbone interact. energy: 2.507 local terms energy: -128.569011 where: bonds (distance) C4'-P energy: -37.574 bonds (distance) P-C4' energy: -42.093 flat angles C4'-P-C4' energy: -36.381 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: 10.741 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: 1, replica: 6 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -822.677795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.677795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.677795 (E_RNA) where: Base-Base interactions energy: -564.086 where: short stacking energy: -240.084 Base-Backbone interact. energy: 0.133 local terms energy: -258.725459 where: bonds (distance) C4'-P energy: -47.449 bonds (distance) P-C4' energy: -50.092 flat angles C4'-P-C4' energy: -53.634 flat angles P-C4'-P energy: -31.362 tors. eta vs tors. theta energy: -76.188 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: 2, replica: 2 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -765.274571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.274571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.274571 (E_RNA) where: Base-Base interactions energy: -508.446 where: short stacking energy: -223.187 Base-Backbone interact. energy: 0.128 local terms energy: -256.956506 where: bonds (distance) C4'-P energy: -50.825 bonds (distance) P-C4' energy: -42.392 flat angles C4'-P-C4' energy: -53.310 flat angles P-C4'-P energy: -38.338 tors. eta vs tors. theta energy: -72.092 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: 3, replica: 4 ===================================== Write number: 314 Temperature: 1.000000 Total energy: -735.104116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.104116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.104116 (E_RNA) where: Base-Base interactions energy: -501.661 where: short stacking energy: -215.347 Base-Backbone interact. energy: -0.698 local terms energy: -232.745540 where: bonds (distance) C4'-P energy: -44.667 bonds (distance) P-C4' energy: -45.667 flat angles C4'-P-C4' energy: -55.359 flat angles P-C4'-P energy: -27.581 tors. eta vs tors. theta energy: -59.472 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: 3 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -726.124207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.124207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.124207 (E_RNA) where: Base-Base interactions energy: -493.796 where: short stacking energy: -205.451 Base-Backbone interact. energy: -2.532 local terms energy: -229.796110 where: bonds (distance) C4'-P energy: -47.183 bonds (distance) P-C4' energy: -39.304 flat angles C4'-P-C4' energy: -51.886 flat angles P-C4'-P energy: -30.275 tors. eta vs tors. theta energy: -61.149 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: 9 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -655.104900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.104900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.104900 (E_RNA) where: Base-Base interactions energy: -445.298 where: short stacking energy: -170.134 Base-Backbone interact. energy: -1.539 local terms energy: -208.267467 where: bonds (distance) C4'-P energy: -47.084 bonds (distance) P-C4' energy: -33.912 flat angles C4'-P-C4' energy: -50.936 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -46.802 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: 10 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -645.004210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.004210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.004210 (E_RNA) where: Base-Base interactions energy: -417.305 where: short stacking energy: -184.947 Base-Backbone interact. energy: 0.935 local terms energy: -228.634016 where: bonds (distance) C4'-P energy: -44.240 bonds (distance) P-C4' energy: -52.528 flat angles C4'-P-C4' energy: -45.209 flat angles P-C4'-P energy: -30.168 tors. eta vs tors. theta energy: -56.489 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: 7, replica: 8 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -501.713015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.713015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.713015 (E_RNA) where: Base-Base interactions energy: -312.282 where: short stacking energy: -157.647 Base-Backbone interact. energy: 0.982 local terms energy: -190.412408 where: bonds (distance) C4'-P energy: -33.054 bonds (distance) P-C4' energy: -48.769 flat angles C4'-P-C4' energy: -37.810 flat angles P-C4'-P energy: -30.230 tors. eta vs tors. theta energy: -40.549 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: 8, replica: 5 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -400.042996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.042996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.042996 (E_RNA) where: Base-Base interactions energy: -244.252 where: short stacking energy: -130.546 Base-Backbone interact. energy: 1.635 local terms energy: -157.425402 where: bonds (distance) C4'-P energy: -25.723 bonds (distance) P-C4' energy: -41.336 flat angles C4'-P-C4' energy: -42.118 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -23.514 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: 9, replica: 1 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -329.036747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.036747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.036747 (E_RNA) where: Base-Base interactions energy: -195.135 where: short stacking energy: -92.490 Base-Backbone interact. energy: 0.208 local terms energy: -134.110240 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -27.835 flat angles C4'-P-C4' energy: -33.678 flat angles P-C4'-P energy: -22.009 tors. eta vs tors. theta energy: -9.941 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: 7 ===================================== Write number: 314 Temperature: 1.350000 Total energy: -203.063172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.063172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.063172 (E_RNA) where: Base-Base interactions energy: -85.299 where: short stacking energy: -83.995 Base-Backbone interact. energy: 0.442 local terms energy: -118.206591 where: bonds (distance) C4'-P energy: -33.491 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -29.283 flat angles P-C4'-P energy: -17.168 tors. eta vs tors. theta energy: -5.048 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: 1, replica: 6 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -835.601171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.601171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.601171 (E_RNA) where: Base-Base interactions energy: -575.833 where: short stacking energy: -245.455 Base-Backbone interact. energy: -0.176 local terms energy: -259.592430 where: bonds (distance) C4'-P energy: -49.192 bonds (distance) P-C4' energy: -49.021 flat angles C4'-P-C4' energy: -48.744 flat angles P-C4'-P energy: -36.458 tors. eta vs tors. theta energy: -76.178 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: 2, replica: 4 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -782.909270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.909270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.909270 (E_RNA) where: Base-Base interactions energy: -545.700 where: short stacking energy: -222.381 Base-Backbone interact. energy: -0.081 local terms energy: -237.128110 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -47.061 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -66.811 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: 3, replica: 2 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -748.701228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.701228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.701228 (E_RNA) where: Base-Base interactions energy: -523.517 where: short stacking energy: -226.855 Base-Backbone interact. energy: 0.087 local terms energy: -225.271359 where: bonds (distance) C4'-P energy: -35.143 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -67.866 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: 3 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -702.877676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.877676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.877676 (E_RNA) where: Base-Base interactions energy: -471.172 where: short stacking energy: -197.920 Base-Backbone interact. energy: -0.798 local terms energy: -230.908298 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -47.561 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -61.263 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: 5, replica: 9 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -640.631604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.631604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.631604 (E_RNA) where: Base-Base interactions energy: -438.651 where: short stacking energy: -183.788 Base-Backbone interact. energy: -2.091 local terms energy: -199.889925 where: bonds (distance) C4'-P energy: -37.654 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -42.949 flat angles P-C4'-P energy: -25.938 tors. eta vs tors. theta energy: -48.978 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: 10 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -607.731591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.731591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.731591 (E_RNA) where: Base-Base interactions energy: -417.260 where: short stacking energy: -172.022 Base-Backbone interact. energy: 0.502 local terms energy: -190.974267 where: bonds (distance) C4'-P energy: -37.976 bonds (distance) P-C4' energy: -41.168 flat angles C4'-P-C4' energy: -39.554 flat angles P-C4'-P energy: -25.413 tors. eta vs tors. theta energy: -46.863 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: 7, replica: 8 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -509.730241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.730241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.730241 (E_RNA) where: Base-Base interactions energy: -337.267 where: short stacking energy: -158.673 Base-Backbone interact. energy: 0.377 local terms energy: -172.840537 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -36.431 flat angles C4'-P-C4' energy: -40.723 flat angles P-C4'-P energy: -18.800 tors. eta vs tors. theta energy: -38.311 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: 8, replica: 5 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -392.075337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.075337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.075337 (E_RNA) where: Base-Base interactions energy: -225.617 where: short stacking energy: -117.043 Base-Backbone interact. energy: -2.263 local terms energy: -164.195619 where: bonds (distance) C4'-P energy: -43.896 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -27.959 tors. eta vs tors. theta energy: -12.410 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: 9, replica: 1 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -264.917269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.917269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.917269 (E_RNA) where: Base-Base interactions energy: -122.046 where: short stacking energy: -64.524 Base-Backbone interact. energy: -0.358 local terms energy: -142.512780 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -35.833 flat angles P-C4'-P energy: -22.550 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: 10, replica: 7 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -201.239752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.239752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.239752 (E_RNA) where: Base-Base interactions energy: -90.623 where: short stacking energy: -58.708 Base-Backbone interact. energy: 0.704 local terms energy: -111.320887 where: bonds (distance) C4'-P energy: -32.563 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -23.232 flat angles P-C4'-P energy: -17.733 tors. eta vs tors. theta energy: 4.374 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: 1, replica: 6 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -823.489969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.489969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.489969 (E_RNA) where: Base-Base interactions energy: -558.190 where: short stacking energy: -234.003 Base-Backbone interact. energy: -0.457 local terms energy: -264.842940 where: bonds (distance) C4'-P energy: -50.794 bonds (distance) P-C4' energy: -45.594 flat angles C4'-P-C4' energy: -53.671 flat angles P-C4'-P energy: -39.866 tors. eta vs tors. theta energy: -74.918 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: 2, replica: 4 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -763.358242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.358242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.358242 (E_RNA) where: Base-Base interactions energy: -524.006 where: short stacking energy: -224.892 Base-Backbone interact. energy: 1.145 local terms energy: -240.497151 where: bonds (distance) C4'-P energy: -42.996 bonds (distance) P-C4' energy: -45.711 flat angles C4'-P-C4' energy: -52.221 flat angles P-C4'-P energy: -34.115 tors. eta vs tors. theta energy: -65.454 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: 3, replica: 2 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -759.718357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.718357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.718357 (E_RNA) where: Base-Base interactions energy: -536.304 where: short stacking energy: -241.002 Base-Backbone interact. energy: -0.006 local terms energy: -223.408395 where: bonds (distance) C4'-P energy: -38.357 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -31.251 tors. eta vs tors. theta energy: -68.702 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: 4, replica: 3 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -705.293944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.293944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.293944 (E_RNA) where: Base-Base interactions energy: -485.816 where: short stacking energy: -192.292 Base-Backbone interact. energy: -0.945 local terms energy: -218.533737 where: bonds (distance) C4'-P energy: -35.418 bonds (distance) P-C4' energy: -44.699 flat angles C4'-P-C4' energy: -50.846 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -57.600 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: 5, replica: 9 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -628.146002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.146002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.146002 (E_RNA) where: Base-Base interactions energy: -428.025 where: short stacking energy: -177.718 Base-Backbone interact. energy: -1.699 local terms energy: -198.422643 where: bonds (distance) C4'-P energy: -28.691 bonds (distance) P-C4' energy: -48.415 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -33.476 tors. eta vs tors. theta energy: -44.950 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: 10 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -599.506718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.506718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.506718 (E_RNA) where: Base-Base interactions energy: -402.719 where: short stacking energy: -183.566 Base-Backbone interact. energy: -0.319 local terms energy: -196.469121 where: bonds (distance) C4'-P energy: -36.523 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -36.978 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -55.130 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: 8 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -520.608332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.608332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.608332 (E_RNA) where: Base-Base interactions energy: -322.886 where: short stacking energy: -150.243 Base-Backbone interact. energy: -0.223 local terms energy: -197.499963 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -42.069 flat angles P-C4'-P energy: -21.654 tors. eta vs tors. theta energy: -39.683 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: 8, replica: 5 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -402.912316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.912316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.912316 (E_RNA) where: Base-Base interactions energy: -230.096 where: short stacking energy: -120.140 Base-Backbone interact. energy: 0.487 local terms energy: -173.303297 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -40.395 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -20.971 tors. eta vs tors. theta energy: -23.655 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: 7 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -307.091679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.091679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.091679 (E_RNA) where: Base-Base interactions energy: -145.169 where: short stacking energy: -85.636 Base-Backbone interact. energy: 0.194 local terms energy: -162.116549 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -37.838 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -14.762 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: 10, replica: 1 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -252.542636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.542636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.542636 (E_RNA) where: Base-Base interactions energy: -129.167 where: short stacking energy: -64.459 Base-Backbone interact. energy: -2.021 local terms energy: -121.354957 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -33.394 flat angles C4'-P-C4' energy: -28.156 flat angles P-C4'-P energy: -23.617 tors. eta vs tors. theta energy: -4.518 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: 1, replica: 6 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -828.125485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.125485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.125485 (E_RNA) where: Base-Base interactions energy: -559.894 where: short stacking energy: -253.586 Base-Backbone interact. energy: -1.233 local terms energy: -266.998367 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -52.017 flat angles C4'-P-C4' energy: -53.830 flat angles P-C4'-P energy: -38.497 tors. eta vs tors. theta energy: -73.748 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: 2, replica: 4 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -778.083950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.083950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.083950 (E_RNA) where: Base-Base interactions energy: -540.514 where: short stacking energy: -222.003 Base-Backbone interact. energy: -0.798 local terms energy: -236.772151 where: bonds (distance) C4'-P energy: -42.904 bonds (distance) P-C4' energy: -43.621 flat angles C4'-P-C4' energy: -47.231 flat angles P-C4'-P energy: -36.582 tors. eta vs tors. theta energy: -66.433 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: 2 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -758.594585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.594585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.594585 (E_RNA) where: Base-Base interactions energy: -510.933 where: short stacking energy: -231.136 Base-Backbone interact. energy: -0.520 local terms energy: -247.141778 where: bonds (distance) C4'-P energy: -46.480 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -31.818 tors. eta vs tors. theta energy: -72.236 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: 3 ===================================== Write number: 317 Temperature: 1.050000 Total energy: -708.968958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.968958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.968958 (E_RNA) where: Base-Base interactions energy: -493.071 where: short stacking energy: -215.406 Base-Backbone interact. energy: -0.799 local terms energy: -215.098965 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -40.571 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -31.814 tors. eta vs tors. theta energy: -56.829 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: 5, replica: 9 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -569.108595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.108595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.108595 (E_RNA) where: Base-Base interactions energy: -380.099 where: short stacking energy: -164.347 Base-Backbone interact. energy: -0.711 local terms energy: -188.298561 where: bonds (distance) C4'-P energy: -26.013 bonds (distance) P-C4' energy: -37.593 flat angles C4'-P-C4' energy: -50.275 flat angles P-C4'-P energy: -32.651 tors. eta vs tors. theta energy: -41.766 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: 6, replica: 10 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -583.004707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.004707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.004707 (E_RNA) where: Base-Base interactions energy: -378.640 where: short stacking energy: -177.947 Base-Backbone interact. energy: 0.155 local terms energy: -204.519608 where: bonds (distance) C4'-P energy: -39.419 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -31.959 tors. eta vs tors. theta energy: -51.925 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: 7, replica: 8 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -522.988131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.988131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.988131 (E_RNA) where: Base-Base interactions energy: -339.843 where: short stacking energy: -142.727 Base-Backbone interact. energy: -1.946 local terms energy: -181.199058 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -27.134 flat angles C4'-P-C4' energy: -48.869 flat angles P-C4'-P energy: -30.116 tors. eta vs tors. theta energy: -32.608 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: 8, replica: 5 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -385.133147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.133147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.133147 (E_RNA) where: Base-Base interactions energy: -232.344 where: short stacking energy: -118.600 Base-Backbone interact. energy: 1.561 local terms energy: -154.350203 where: bonds (distance) C4'-P energy: -39.623 bonds (distance) P-C4' energy: -32.953 flat angles C4'-P-C4' energy: -39.821 flat angles P-C4'-P energy: -21.109 tors. eta vs tors. theta energy: -20.844 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: 9, replica: 7 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -262.130805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.130805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.130805 (E_RNA) where: Base-Base interactions energy: -125.358 where: short stacking energy: -61.809 Base-Backbone interact. energy: -0.962 local terms energy: -135.810519 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -45.589 flat angles C4'-P-C4' energy: -29.096 flat angles P-C4'-P energy: -21.770 tors. eta vs tors. theta energy: -0.883 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: 317 Temperature: 1.350000 Total energy: -203.895727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.895727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.895727 (E_RNA) where: Base-Base interactions energy: -70.748 where: short stacking energy: -56.171 Base-Backbone interact. energy: 2.335 local terms energy: -135.483007 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -27.415 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -27.781 tors. eta vs tors. theta energy: -2.197 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: 6 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -825.552874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.552874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.552874 (E_RNA) where: Base-Base interactions energy: -570.689 where: short stacking energy: -250.923 Base-Backbone interact. energy: -0.502 local terms energy: -254.361934 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -52.389 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -37.653 tors. eta vs tors. theta energy: -69.552 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: 2, replica: 4 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -782.054099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.054099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.054099 (E_RNA) where: Base-Base interactions energy: -556.711 where: short stacking energy: -242.275 Base-Backbone interact. energy: 0.995 local terms energy: -226.337576 where: bonds (distance) C4'-P energy: -41.231 bonds (distance) P-C4' energy: -35.727 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -66.962 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: 2 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -768.699027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.699027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.699027 (E_RNA) where: Base-Base interactions energy: -522.189 where: short stacking energy: -227.224 Base-Backbone interact. energy: -0.375 local terms energy: -246.135469 where: bonds (distance) C4'-P energy: -43.315 bonds (distance) P-C4' energy: -45.092 flat angles C4'-P-C4' energy: -52.445 flat angles P-C4'-P energy: -32.039 tors. eta vs tors. theta energy: -73.243 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: 3 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -727.928419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.928419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.928419 (E_RNA) where: Base-Base interactions energy: -517.014 where: short stacking energy: -219.474 Base-Backbone interact. energy: 0.107 local terms energy: -211.021509 where: bonds (distance) C4'-P energy: -45.341 bonds (distance) P-C4' energy: -36.422 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -59.037 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: 5, replica: 10 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -627.904490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.904490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.904490 (E_RNA) where: Base-Base interactions energy: -421.631 where: short stacking energy: -180.952 Base-Backbone interact. energy: -0.749 local terms energy: -205.524285 where: bonds (distance) C4'-P energy: -38.630 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -45.161 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -53.227 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: 9 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -579.829429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.829429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.829429 (E_RNA) where: Base-Base interactions energy: -406.619 where: short stacking energy: -161.940 Base-Backbone interact. energy: -1.359 local terms energy: -171.851740 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -29.495 flat angles C4'-P-C4' energy: -33.151 flat angles P-C4'-P energy: -26.744 tors. eta vs tors. theta energy: -43.977 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: 7, replica: 8 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -560.098012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.098012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.098012 (E_RNA) where: Base-Base interactions energy: -367.328 where: short stacking energy: -162.175 Base-Backbone interact. energy: -0.228 local terms energy: -192.541598 where: bonds (distance) C4'-P energy: -39.167 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -41.106 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -40.797 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: 8, replica: 5 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -391.062938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.062938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.062938 (E_RNA) where: Base-Base interactions energy: -227.176 where: short stacking energy: -123.560 Base-Backbone interact. energy: 0.067 local terms energy: -163.954460 where: bonds (distance) C4'-P energy: -38.839 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -39.661 flat angles P-C4'-P energy: -27.235 tors. eta vs tors. theta energy: -11.179 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: 9, replica: 7 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -269.294902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.294902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.294902 (E_RNA) where: Base-Base interactions energy: -136.110 where: short stacking energy: -89.625 Base-Backbone interact. energy: -1.398 local terms energy: -131.786867 where: bonds (distance) C4'-P energy: -28.309 bonds (distance) P-C4' energy: -31.579 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: -11.386 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: 10, replica: 1 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -205.470046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.470046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.470046 (E_RNA) where: Base-Base interactions energy: -71.750 where: short stacking energy: -70.377 Base-Backbone interact. energy: 0.505 local terms energy: -134.224744 where: bonds (distance) C4'-P energy: -33.417 bonds (distance) P-C4' energy: -48.943 flat angles C4'-P-C4' energy: -30.845 flat angles P-C4'-P energy: -22.204 tors. eta vs tors. theta energy: 1.184 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: 6 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -823.801984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.801984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.801984 (E_RNA) where: Base-Base interactions energy: -554.148 where: short stacking energy: -244.690 Base-Backbone interact. energy: -0.311 local terms energy: -269.343058 where: bonds (distance) C4'-P energy: -49.255 bonds (distance) P-C4' energy: -50.581 flat angles C4'-P-C4' energy: -54.159 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -76.491 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: 2, replica: 2 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -798.394421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.394421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.394421 (E_RNA) where: Base-Base interactions energy: -549.674 where: short stacking energy: -236.947 Base-Backbone interact. energy: -0.845 local terms energy: -247.875986 where: bonds (distance) C4'-P energy: -45.321 bonds (distance) P-C4' energy: -42.387 flat angles C4'-P-C4' energy: -54.983 flat angles P-C4'-P energy: -30.892 tors. eta vs tors. theta energy: -74.293 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: 3, replica: 4 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -747.255681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.255681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.255681 (E_RNA) where: Base-Base interactions energy: -514.202 where: short stacking energy: -229.335 Base-Backbone interact. energy: 0.157 local terms energy: -233.210511 where: bonds (distance) C4'-P energy: -40.106 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -37.645 tors. eta vs tors. theta energy: -63.060 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: 4, replica: 3 ===================================== Write number: 319 Temperature: 1.050000 Total energy: -720.743774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.743774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.743774 (E_RNA) where: Base-Base interactions energy: -482.499 where: short stacking energy: -201.583 Base-Backbone interact. energy: -0.353 local terms energy: -237.891699 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -46.770 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -38.664 tors. eta vs tors. theta energy: -59.250 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: 5, replica: 10 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -627.724382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.724382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.724382 (E_RNA) where: Base-Base interactions energy: -424.514 where: short stacking energy: -185.604 Base-Backbone interact. energy: -0.212 local terms energy: -202.998686 where: bonds (distance) C4'-P energy: -31.176 bonds (distance) P-C4' energy: -48.692 flat angles C4'-P-C4' energy: -36.489 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -60.473 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: 8 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -606.349207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.349207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.349207 (E_RNA) where: Base-Base interactions energy: -395.940 where: short stacking energy: -178.885 Base-Backbone interact. energy: 1.809 local terms energy: -212.218209 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -43.675 flat angles P-C4'-P energy: -28.778 tors. eta vs tors. theta energy: -56.915 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: 9 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -573.380338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.380338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.380338 (E_RNA) where: Base-Base interactions energy: -379.754 where: short stacking energy: -172.544 Base-Backbone interact. energy: -1.220 local terms energy: -192.406498 where: bonds (distance) C4'-P energy: -30.761 bonds (distance) P-C4' energy: -38.866 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -28.053 tors. eta vs tors. theta energy: -49.164 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: 8, replica: 5 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -404.506884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.506884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.506884 (E_RNA) where: Base-Base interactions energy: -255.329 where: short stacking energy: -135.664 Base-Backbone interact. energy: 3.786 local terms energy: -152.963812 where: bonds (distance) C4'-P energy: -38.098 bonds (distance) P-C4' energy: -29.547 flat angles C4'-P-C4' energy: -47.458 flat angles P-C4'-P energy: -23.237 tors. eta vs tors. theta energy: -14.624 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: 9, replica: 7 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -314.598516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.598516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.598516 (E_RNA) where: Base-Base interactions energy: -166.098 where: short stacking energy: -100.399 Base-Backbone interact. energy: -0.517 local terms energy: -147.983584 where: bonds (distance) C4'-P energy: -33.733 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -38.033 flat angles P-C4'-P energy: -25.561 tors. eta vs tors. theta energy: -15.020 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: 10, replica: 1 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -261.608553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.608553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.608553 (E_RNA) where: Base-Base interactions energy: -137.532 where: short stacking energy: -84.546 Base-Backbone interact. energy: 0.808 local terms energy: -124.884042 where: bonds (distance) C4'-P energy: -32.421 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -42.293 flat angles P-C4'-P energy: -13.975 tors. eta vs tors. theta energy: -2.577 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: 6 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -826.564258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.564258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.564258 (E_RNA) where: Base-Base interactions energy: -572.912 where: short stacking energy: -255.432 Base-Backbone interact. energy: -0.369 local terms energy: -253.283352 where: bonds (distance) C4'-P energy: -45.679 bonds (distance) P-C4' energy: -39.788 flat angles C4'-P-C4' energy: -53.720 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -78.595 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: 2, replica: 2 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -777.880128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.880128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.880128 (E_RNA) where: Base-Base interactions energy: -537.156 where: short stacking energy: -233.535 Base-Backbone interact. energy: -1.238 local terms energy: -239.486450 where: bonds (distance) C4'-P energy: -46.019 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -71.507 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: 4 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -742.185725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.185725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.185725 (E_RNA) where: Base-Base interactions energy: -508.275 where: short stacking energy: -221.128 Base-Backbone interact. energy: -2.046 local terms energy: -231.865435 where: bonds (distance) C4'-P energy: -37.008 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -49.665 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -63.959 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: 4, replica: 3 ===================================== Write number: 320 Temperature: 1.050000 Total energy: -713.437722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.437722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.437722 (E_RNA) where: Base-Base interactions energy: -500.964 where: short stacking energy: -219.498 Base-Backbone interact. energy: 4.398 local terms energy: -216.872002 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -38.089 flat angles C4'-P-C4' energy: -47.986 flat angles P-C4'-P energy: -31.737 tors. eta vs tors. theta energy: -61.583 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: 5, replica: 10 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -672.137769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.137769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.137769 (E_RNA) where: Base-Base interactions energy: -461.009 where: short stacking energy: -193.096 Base-Backbone interact. energy: 0.761 local terms energy: -211.889924 where: bonds (distance) C4'-P energy: -41.071 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -32.910 tors. eta vs tors. theta energy: -55.326 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: 6, replica: 8 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -576.697781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.697781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.697781 (E_RNA) where: Base-Base interactions energy: -377.748 where: short stacking energy: -179.955 Base-Backbone interact. energy: -0.104 local terms energy: -198.845031 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -28.762 flat angles C4'-P-C4' energy: -43.695 flat angles P-C4'-P energy: -22.658 tors. eta vs tors. theta energy: -58.206 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: 7, replica: 9 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -535.187132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.187132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.187132 (E_RNA) where: Base-Base interactions energy: -347.998 where: short stacking energy: -156.932 Base-Backbone interact. energy: -0.199 local terms energy: -186.990193 where: bonds (distance) C4'-P energy: -39.342 bonds (distance) P-C4' energy: -41.238 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -37.892 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: 8, replica: 5 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -371.538732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.538732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.538732 (E_RNA) where: Base-Base interactions energy: -228.007 where: short stacking energy: -102.410 Base-Backbone interact. energy: 3.462 local terms energy: -146.993898 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -38.181 flat angles C4'-P-C4' energy: -35.682 flat angles P-C4'-P energy: -21.989 tors. eta vs tors. theta energy: -11.321 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -296.300480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.300480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.300480 (E_RNA) where: Base-Base interactions energy: -162.692 where: short stacking energy: -77.685 Base-Backbone interact. energy: 1.271 local terms energy: -134.878781 where: bonds (distance) C4'-P energy: -24.719 bonds (distance) P-C4' energy: -35.024 flat angles C4'-P-C4' energy: -43.445 flat angles P-C4'-P energy: -21.149 tors. eta vs tors. theta energy: -10.542 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: 10, replica: 7 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -292.138805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.138805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.138805 (E_RNA) where: Base-Base interactions energy: -156.119 where: short stacking energy: -87.377 Base-Backbone interact. energy: -1.415 local terms energy: -134.605326 where: bonds (distance) C4'-P energy: -23.912 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -33.765 flat angles P-C4'-P energy: -19.135 tors. eta vs tors. theta energy: -15.323 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: 6 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -818.980952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.980952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.980952 (E_RNA) where: Base-Base interactions energy: -566.021 where: short stacking energy: -251.642 Base-Backbone interact. energy: -1.044 local terms energy: -251.915202 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -43.619 flat angles C4'-P-C4' energy: -52.888 flat angles P-C4'-P energy: -35.906 tors. eta vs tors. theta energy: -73.812 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: 2, replica: 2 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -799.494606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.494606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.494606 (E_RNA) where: Base-Base interactions energy: -545.984 where: short stacking energy: -236.474 Base-Backbone interact. energy: -1.543 local terms energy: -251.968093 where: bonds (distance) C4'-P energy: -43.582 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -31.492 tors. eta vs tors. theta energy: -76.435 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: 3, replica: 4 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -741.675195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.675195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.675195 (E_RNA) where: Base-Base interactions energy: -508.679 where: short stacking energy: -218.215 Base-Backbone interact. energy: -0.177 local terms energy: -232.818409 where: bonds (distance) C4'-P energy: -44.816 bonds (distance) P-C4' energy: -41.360 flat angles C4'-P-C4' energy: -51.128 flat angles P-C4'-P energy: -37.190 tors. eta vs tors. theta energy: -58.324 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: 4, replica: 3 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -714.524063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.524063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.524063 (E_RNA) where: Base-Base interactions energy: -490.116 where: short stacking energy: -210.336 Base-Backbone interact. energy: 0.522 local terms energy: -224.930061 where: bonds (distance) C4'-P energy: -32.515 bonds (distance) P-C4' energy: -47.300 flat angles C4'-P-C4' energy: -51.587 flat angles P-C4'-P energy: -27.874 tors. eta vs tors. theta energy: -65.654 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: 10 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -670.407003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.407003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.407003 (E_RNA) where: Base-Base interactions energy: -457.122 where: short stacking energy: -195.170 Base-Backbone interact. energy: 0.155 local terms energy: -213.440771 where: bonds (distance) C4'-P energy: -32.717 bonds (distance) P-C4' energy: -43.404 flat angles C4'-P-C4' energy: -45.541 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -59.142 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: 6, replica: 9 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -574.711243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.711243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.711243 (E_RNA) where: Base-Base interactions energy: -397.014 where: short stacking energy: -173.264 Base-Backbone interact. energy: -1.228 local terms energy: -176.469543 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -41.306 flat angles C4'-P-C4' energy: -41.034 flat angles P-C4'-P energy: -14.925 tors. eta vs tors. theta energy: -41.248 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: 321 Temperature: 1.200000 Total energy: -570.032635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.032635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.032635 (E_RNA) where: Base-Base interactions energy: -373.788 where: short stacking energy: -174.713 Base-Backbone interact. energy: -0.587 local terms energy: -195.657838 where: bonds (distance) C4'-P energy: -35.627 bonds (distance) P-C4' energy: -43.680 flat angles C4'-P-C4' energy: -42.429 flat angles P-C4'-P energy: -23.420 tors. eta vs tors. theta energy: -50.502 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: 8, replica: 5 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -377.689195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.689195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.689195 (E_RNA) where: Base-Base interactions energy: -227.745 where: short stacking energy: -107.274 Base-Backbone interact. energy: 1.733 local terms energy: -151.677294 where: bonds (distance) C4'-P energy: -40.080 bonds (distance) P-C4' energy: -42.967 flat angles C4'-P-C4' energy: -30.121 flat angles P-C4'-P energy: -20.301 tors. eta vs tors. theta energy: -18.208 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: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -237.360226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.360226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.360226 (E_RNA) where: Base-Base interactions energy: -103.785 where: short stacking energy: -59.326 Base-Backbone interact. energy: 0.269 local terms energy: -133.843856 where: bonds (distance) C4'-P energy: -44.392 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -31.983 flat angles P-C4'-P energy: -15.617 tors. eta vs tors. theta energy: -1.845 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: 10, replica: 7 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -277.354779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.354779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.354779 (E_RNA) where: Base-Base interactions energy: -136.482 where: short stacking energy: -95.963 Base-Backbone interact. energy: -0.475 local terms energy: -140.397487 where: bonds (distance) C4'-P energy: -33.952 bonds (distance) P-C4' energy: -40.358 flat angles C4'-P-C4' energy: -30.999 flat angles P-C4'-P energy: -24.427 tors. eta vs tors. theta energy: -10.662 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: 1, replica: 6 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -818.817711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.817711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.817711 (E_RNA) where: Base-Base interactions energy: -557.839 where: short stacking energy: -238.821 Base-Backbone interact. energy: -0.720 local terms energy: -260.258580 where: bonds (distance) C4'-P energy: -49.246 bonds (distance) P-C4' energy: -47.299 flat angles C4'-P-C4' energy: -53.082 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -76.839 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: 2 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -787.306832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.306832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.306832 (E_RNA) where: Base-Base interactions energy: -541.606 where: short stacking energy: -224.996 Base-Backbone interact. energy: 0.333 local terms energy: -246.033453 where: bonds (distance) C4'-P energy: -41.029 bonds (distance) P-C4' energy: -51.723 flat angles C4'-P-C4' energy: -48.798 flat angles P-C4'-P energy: -36.549 tors. eta vs tors. theta energy: -67.935 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: 3, replica: 4 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -749.395770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.395770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.395770 (E_RNA) where: Base-Base interactions energy: -517.444 where: short stacking energy: -216.042 Base-Backbone interact. energy: 0.126 local terms energy: -232.077583 where: bonds (distance) C4'-P energy: -42.612 bonds (distance) P-C4' energy: -47.656 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -34.229 tors. eta vs tors. theta energy: -57.415 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: 4, replica: 3 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -714.141251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.141251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.141251 (E_RNA) where: Base-Base interactions energy: -491.898 where: short stacking energy: -212.393 Base-Backbone interact. energy: -0.364 local terms energy: -221.878858 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -35.951 flat angles C4'-P-C4' energy: -48.470 flat angles P-C4'-P energy: -32.315 tors. eta vs tors. theta energy: -64.950 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: 5, replica: 10 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -677.231110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.231110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.231110 (E_RNA) where: Base-Base interactions energy: -468.626 where: short stacking energy: -192.641 Base-Backbone interact. energy: -0.888 local terms energy: -207.716676 where: bonds (distance) C4'-P energy: -38.238 bonds (distance) P-C4' energy: -45.513 flat angles C4'-P-C4' energy: -45.186 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -51.579 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: 9 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -560.675443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.675443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.675443 (E_RNA) where: Base-Base interactions energy: -382.581 where: short stacking energy: -173.137 Base-Backbone interact. energy: 3.602 local terms energy: -181.696869 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -34.899 flat angles C4'-P-C4' energy: -35.926 flat angles P-C4'-P energy: -30.965 tors. eta vs tors. theta energy: -42.617 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: 8 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -542.396262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.396262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.396262 (E_RNA) where: Base-Base interactions energy: -357.026 where: short stacking energy: -144.838 Base-Backbone interact. energy: -0.010 local terms energy: -185.360755 where: bonds (distance) C4'-P energy: -49.023 bonds (distance) P-C4' energy: -39.103 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -31.298 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: 8, replica: 5 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -383.956425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.956425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.956425 (E_RNA) where: Base-Base interactions energy: -249.905 where: short stacking energy: -129.151 Base-Backbone interact. energy: 0.361 local terms energy: -134.411584 where: bonds (distance) C4'-P energy: -38.232 bonds (distance) P-C4' energy: -29.357 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -12.680 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: 9, replica: 7 ===================================== Write number: 322 Temperature: 1.300000 Total energy: -299.041909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.041909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.041909 (E_RNA) where: Base-Base interactions energy: -148.977 where: short stacking energy: -70.707 Base-Backbone interact. energy: -1.508 local terms energy: -148.557045 where: bonds (distance) C4'-P energy: -39.918 bonds (distance) P-C4' energy: -38.898 flat angles C4'-P-C4' energy: -29.929 flat angles P-C4'-P energy: -20.264 tors. eta vs tors. theta energy: -19.548 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: 10, replica: 1 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -207.697938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.697938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.697938 (E_RNA) where: Base-Base interactions energy: -77.531 where: short stacking energy: -77.531 Base-Backbone interact. energy: -0.331 local terms energy: -129.835497 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -29.627 flat angles C4'-P-C4' energy: -33.840 flat angles P-C4'-P energy: -28.557 tors. eta vs tors. theta energy: 2.938 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: 1, replica: 6 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -811.771278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.771278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.771278 (E_RNA) where: Base-Base interactions energy: -557.100 where: short stacking energy: -248.003 Base-Backbone interact. energy: -0.229 local terms energy: -254.442308 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -52.065 flat angles C4'-P-C4' energy: -51.047 flat angles P-C4'-P energy: -32.354 tors. eta vs tors. theta energy: -72.991 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: 4 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -763.422006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.422006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.422006 (E_RNA) where: Base-Base interactions energy: -527.691 where: short stacking energy: -227.227 Base-Backbone interact. energy: -0.851 local terms energy: -234.880711 where: bonds (distance) C4'-P energy: -32.866 bonds (distance) P-C4' energy: -49.380 flat angles C4'-P-C4' energy: -53.479 flat angles P-C4'-P energy: -35.666 tors. eta vs tors. theta energy: -63.489 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: 2 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -746.379636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.379636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.379636 (E_RNA) where: Base-Base interactions energy: -508.870 where: short stacking energy: -216.822 Base-Backbone interact. energy: 0.667 local terms energy: -238.175930 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -46.631 flat angles P-C4'-P energy: -41.316 tors. eta vs tors. theta energy: -64.535 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: 4, replica: 10 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -694.373553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.373553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.373553 (E_RNA) where: Base-Base interactions energy: -477.648 where: short stacking energy: -194.738 Base-Backbone interact. energy: -0.930 local terms energy: -215.795580 where: bonds (distance) C4'-P energy: -47.813 bonds (distance) P-C4' energy: -42.395 flat angles C4'-P-C4' energy: -38.221 flat angles P-C4'-P energy: -28.363 tors. eta vs tors. theta energy: -59.003 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: 5, replica: 3 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -707.404422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.404422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.404422 (E_RNA) where: Base-Base interactions energy: -484.375 where: short stacking energy: -225.380 Base-Backbone interact. energy: -0.784 local terms energy: -222.245522 where: bonds (distance) C4'-P energy: -31.329 bonds (distance) P-C4' energy: -46.081 flat angles C4'-P-C4' energy: -47.671 flat angles P-C4'-P energy: -28.309 tors. eta vs tors. theta energy: -68.856 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: 9 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -597.262511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.262511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.262511 (E_RNA) where: Base-Base interactions energy: -408.416 where: short stacking energy: -173.347 Base-Backbone interact. energy: 4.218 local terms energy: -193.065238 where: bonds (distance) C4'-P energy: -38.925 bonds (distance) P-C4' energy: -42.386 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -29.746 tors. eta vs tors. theta energy: -40.254 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: 7, replica: 8 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -484.739861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.739861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.739861 (E_RNA) where: Base-Base interactions energy: -308.133 where: short stacking energy: -139.687 Base-Backbone interact. energy: -0.349 local terms energy: -176.257633 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -38.619 flat angles C4'-P-C4' energy: -39.989 flat angles P-C4'-P energy: -26.447 tors. eta vs tors. theta energy: -29.760 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: 8, replica: 5 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -378.198750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.198750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.198750 (E_RNA) where: Base-Base interactions energy: -227.812 where: short stacking energy: -115.882 Base-Backbone interact. energy: -0.292 local terms energy: -150.094386 where: bonds (distance) C4'-P energy: -39.426 bonds (distance) P-C4' energy: -32.871 flat angles C4'-P-C4' energy: -33.504 flat angles P-C4'-P energy: -25.699 tors. eta vs tors. theta energy: -18.595 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: 9, replica: 7 ===================================== Write number: 323 Temperature: 1.300000 Total energy: -298.568503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.568503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.568503 (E_RNA) where: Base-Base interactions energy: -148.451 where: short stacking energy: -75.074 Base-Backbone interact. energy: -0.722 local terms energy: -149.395899 where: bonds (distance) C4'-P energy: -34.981 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -24.554 tors. eta vs tors. theta energy: -9.457 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: 10, replica: 1 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -194.868663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.868663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.868663 (E_RNA) where: Base-Base interactions energy: -65.439 where: short stacking energy: -65.374 Base-Backbone interact. energy: 6.697 local terms energy: -136.126269 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -41.243 flat angles C4'-P-C4' energy: -41.144 flat angles P-C4'-P energy: -25.054 tors. eta vs tors. theta energy: 8.138 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: 1, replica: 6 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -824.634946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.634946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.634946 (E_RNA) where: Base-Base interactions energy: -566.991 where: short stacking energy: -246.342 Base-Backbone interact. energy: 0.483 local terms energy: -258.127093 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -46.083 flat angles C4'-P-C4' energy: -56.368 flat angles P-C4'-P energy: -36.639 tors. eta vs tors. theta energy: -75.952 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: 4 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -761.877070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.877070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.877070 (E_RNA) where: Base-Base interactions energy: -527.011 where: short stacking energy: -222.719 Base-Backbone interact. energy: 0.905 local terms energy: -235.770665 where: bonds (distance) C4'-P energy: -41.632 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -50.549 flat angles P-C4'-P energy: -35.050 tors. eta vs tors. theta energy: -59.378 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: 3, replica: 2 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -752.392403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.392403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.392403 (E_RNA) where: Base-Base interactions energy: -509.878 where: short stacking energy: -226.963 Base-Backbone interact. energy: -0.109 local terms energy: -242.404740 where: bonds (distance) C4'-P energy: -46.991 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -46.728 flat angles P-C4'-P energy: -36.229 tors. eta vs tors. theta energy: -70.732 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: 10 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -702.354818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.354818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.354818 (E_RNA) where: Base-Base interactions energy: -468.072 where: short stacking energy: -200.770 Base-Backbone interact. energy: -0.853 local terms energy: -233.429433 where: bonds (distance) C4'-P energy: -46.267 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -47.759 flat angles P-C4'-P energy: -38.920 tors. eta vs tors. theta energy: -59.031 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: 3 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -691.146242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.146242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.146242 (E_RNA) where: Base-Base interactions energy: -481.686 where: short stacking energy: -200.557 Base-Backbone interact. energy: -0.729 local terms energy: -208.730393 where: bonds (distance) C4'-P energy: -40.993 bonds (distance) P-C4' energy: -38.233 flat angles C4'-P-C4' energy: -44.625 flat angles P-C4'-P energy: -34.147 tors. eta vs tors. theta energy: -50.733 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: 6, replica: 9 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -604.338661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.338661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.338661 (E_RNA) where: Base-Base interactions energy: -410.137 where: short stacking energy: -169.413 Base-Backbone interact. energy: -1.180 local terms energy: -193.021419 where: bonds (distance) C4'-P energy: -41.001 bonds (distance) P-C4' energy: -40.263 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -26.662 tors. eta vs tors. theta energy: -36.573 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: 7, replica: 5 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -400.827997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.827997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.827997 (E_RNA) where: Base-Base interactions energy: -233.241 where: short stacking energy: -119.039 Base-Backbone interact. energy: -1.392 local terms energy: -166.195106 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -43.299 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -20.489 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: 8, replica: 8 ===================================== Write number: 324 Temperature: 1.250000 Total energy: -464.473978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.473978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.473978 (E_RNA) where: Base-Base interactions energy: -281.361 where: short stacking energy: -119.381 Base-Backbone interact. energy: -0.539 local terms energy: -182.573753 where: bonds (distance) C4'-P energy: -40.282 bonds (distance) P-C4' energy: -48.368 flat angles C4'-P-C4' energy: -40.435 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: -26.204 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: 9, replica: 7 ===================================== Write number: 324 Temperature: 1.300000 Total energy: -342.268700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.268700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.268700 (E_RNA) where: Base-Base interactions energy: -200.478 where: short stacking energy: -107.908 Base-Backbone interact. energy: 0.207 local terms energy: -141.998181 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -32.710 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -18.160 tors. eta vs tors. theta energy: -7.178 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: 10, replica: 1 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -200.704671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.704671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.704671 (E_RNA) where: Base-Base interactions energy: -64.739 where: short stacking energy: -58.443 Base-Backbone interact. energy: 0.283 local terms energy: -136.249448 where: bonds (distance) C4'-P energy: -42.232 bonds (distance) P-C4' energy: -37.110 flat angles C4'-P-C4' energy: -29.107 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -4.591 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: 6 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -834.071538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.071538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.071538 (E_RNA) where: Base-Base interactions energy: -577.022 where: short stacking energy: -252.883 Base-Backbone interact. energy: 0.643 local terms energy: -257.692055 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -44.870 flat angles C4'-P-C4' energy: -53.762 flat angles P-C4'-P energy: -39.167 tors. eta vs tors. theta energy: -73.600 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: 2, replica: 4 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -742.132043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.132043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.132043 (E_RNA) where: Base-Base interactions energy: -510.764 where: short stacking energy: -208.124 Base-Backbone interact. energy: -2.051 local terms energy: -229.317145 where: bonds (distance) C4'-P energy: -44.706 bonds (distance) P-C4' energy: -42.403 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -35.030 tors. eta vs tors. theta energy: -52.585 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: 3, replica: 2 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -754.794916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.794916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.794916 (E_RNA) where: Base-Base interactions energy: -520.873 where: short stacking energy: -238.589 Base-Backbone interact. energy: 1.106 local terms energy: -235.028309 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -40.191 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -72.156 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: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -686.077112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.077112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.077112 (E_RNA) where: Base-Base interactions energy: -466.753 where: short stacking energy: -193.945 Base-Backbone interact. energy: 0.312 local terms energy: -219.636406 where: bonds (distance) C4'-P energy: -43.485 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -48.062 flat angles P-C4'-P energy: -32.287 tors. eta vs tors. theta energy: -52.218 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: 5, replica: 10 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -676.101186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.101186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.101186 (E_RNA) where: Base-Base interactions energy: -449.207 where: short stacking energy: -191.578 Base-Backbone interact. energy: -0.183 local terms energy: -226.710831 where: bonds (distance) C4'-P energy: -51.996 bonds (distance) P-C4' energy: -51.568 flat angles C4'-P-C4' energy: -38.277 flat angles P-C4'-P energy: -22.943 tors. eta vs tors. theta energy: -61.926 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: 9 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -573.372852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.372852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.372852 (E_RNA) where: Base-Base interactions energy: -394.648 where: short stacking energy: -164.789 Base-Backbone interact. energy: 0.698 local terms energy: -179.423168 where: bonds (distance) C4'-P energy: -36.144 bonds (distance) P-C4' energy: -41.984 flat angles C4'-P-C4' energy: -47.752 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: -30.028 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: 7, replica: 5 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -435.338802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.338802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.338802 (E_RNA) where: Base-Base interactions energy: -251.724 where: short stacking energy: -135.507 Base-Backbone interact. energy: -0.453 local terms energy: -183.162442 where: bonds (distance) C4'-P energy: -43.904 bonds (distance) P-C4' energy: -38.728 flat angles C4'-P-C4' energy: -46.171 flat angles P-C4'-P energy: -28.780 tors. eta vs tors. theta energy: -25.580 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: 8, replica: 8 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -451.395805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.395805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.395805 (E_RNA) where: Base-Base interactions energy: -289.608 where: short stacking energy: -133.761 Base-Backbone interact. energy: 0.880 local terms energy: -162.667961 where: bonds (distance) C4'-P energy: -41.538 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -35.826 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -25.044 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: 9, replica: 7 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -299.672009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.672009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.672009 (E_RNA) where: Base-Base interactions energy: -159.838 where: short stacking energy: -92.365 Base-Backbone interact. energy: 1.485 local terms energy: -141.318393 where: bonds (distance) C4'-P energy: -27.758 bonds (distance) P-C4' energy: -39.102 flat angles C4'-P-C4' energy: -33.481 flat angles P-C4'-P energy: -25.600 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: 10, replica: 1 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -233.661818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.661818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.661818 (E_RNA) where: Base-Base interactions energy: -93.759 where: short stacking energy: -66.776 Base-Backbone interact. energy: -0.031 local terms energy: -139.872165 where: bonds (distance) C4'-P energy: -35.391 bonds (distance) P-C4' energy: -39.506 flat angles C4'-P-C4' energy: -43.220 flat angles P-C4'-P energy: -14.239 tors. eta vs tors. theta energy: -7.515 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: 6 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -834.899286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.899286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.899286 (E_RNA) where: Base-Base interactions energy: -576.373 where: short stacking energy: -244.019 Base-Backbone interact. energy: -0.188 local terms energy: -258.338647 where: bonds (distance) C4'-P energy: -48.542 bonds (distance) P-C4' energy: -42.834 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -40.475 tors. eta vs tors. theta energy: -73.837 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: 2, replica: 4 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -760.111050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.111050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.111050 (E_RNA) where: Base-Base interactions energy: -523.170 where: short stacking energy: -220.632 Base-Backbone interact. energy: 0.633 local terms energy: -237.574541 where: bonds (distance) C4'-P energy: -51.708 bonds (distance) P-C4' energy: -49.047 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -32.279 tors. eta vs tors. theta energy: -58.998 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: 3, replica: 2 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -737.832617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.832617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.832617 (E_RNA) where: Base-Base interactions energy: -509.842 where: short stacking energy: -223.860 Base-Backbone interact. energy: 2.797 local terms energy: -230.787161 where: bonds (distance) C4'-P energy: -41.033 bonds (distance) P-C4' energy: -41.387 flat angles C4'-P-C4' energy: -43.082 flat angles P-C4'-P energy: -34.629 tors. eta vs tors. theta energy: -70.657 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: 3 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -683.852650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.852650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.852650 (E_RNA) where: Base-Base interactions energy: -480.885 where: short stacking energy: -213.860 Base-Backbone interact. energy: 1.020 local terms energy: -203.987752 where: bonds (distance) C4'-P energy: -38.011 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -15.631 tors. eta vs tors. theta energy: -59.446 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: 10 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -677.851352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.851352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.851352 (E_RNA) where: Base-Base interactions energy: -464.790 where: short stacking energy: -187.239 Base-Backbone interact. energy: -0.916 local terms energy: -212.144871 where: bonds (distance) C4'-P energy: -38.926 bonds (distance) P-C4' energy: -42.023 flat angles C4'-P-C4' energy: -41.920 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -58.715 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: 9 ===================================== Write number: 326 Temperature: 1.150000 Total energy: -574.064351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.064351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.064351 (E_RNA) where: Base-Base interactions energy: -389.439 where: short stacking energy: -177.953 Base-Backbone interact. energy: 0.497 local terms energy: -185.122034 where: bonds (distance) C4'-P energy: -36.348 bonds (distance) P-C4' energy: -40.392 flat angles C4'-P-C4' energy: -43.275 flat angles P-C4'-P energy: -25.768 tors. eta vs tors. theta energy: -39.338 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: 7, replica: 8 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -512.013448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.013448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.013448 (E_RNA) where: Base-Base interactions energy: -317.684 where: short stacking energy: -147.011 Base-Backbone interact. energy: -0.584 local terms energy: -193.744768 where: bonds (distance) C4'-P energy: -40.023 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -45.119 flat angles P-C4'-P energy: -27.601 tors. eta vs tors. theta energy: -42.370 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: 8, replica: 5 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -407.853600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.853600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.853600 (E_RNA) where: Base-Base interactions energy: -246.967 where: short stacking energy: -102.320 Base-Backbone interact. energy: -0.396 local terms energy: -160.491096 where: bonds (distance) C4'-P energy: -41.346 bonds (distance) P-C4' energy: -38.666 flat angles C4'-P-C4' energy: -35.734 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -21.209 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: 7 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -298.500362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.500362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.500362 (E_RNA) where: Base-Base interactions energy: -154.270 where: short stacking energy: -82.557 Base-Backbone interact. energy: 0.428 local terms energy: -144.657864 where: bonds (distance) C4'-P energy: -30.409 bonds (distance) P-C4' energy: -36.149 flat angles C4'-P-C4' energy: -42.399 flat angles P-C4'-P energy: -19.403 tors. eta vs tors. theta energy: -16.299 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: 10, replica: 1 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -251.141576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.141576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.141576 (E_RNA) where: Base-Base interactions energy: -106.188 where: short stacking energy: -62.097 Base-Backbone interact. energy: 1.126 local terms energy: -146.079803 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -43.573 flat angles C4'-P-C4' energy: -35.962 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: 4.984 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: 6 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -812.808862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.808862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.808862 (E_RNA) where: Base-Base interactions energy: -555.371 where: short stacking energy: -239.812 Base-Backbone interact. energy: -0.212 local terms energy: -257.225777 where: bonds (distance) C4'-P energy: -46.199 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -54.928 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -75.766 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: 2, replica: 4 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -737.599591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.599591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.599591 (E_RNA) where: Base-Base interactions energy: -518.304 where: short stacking energy: -223.857 Base-Backbone interact. energy: -0.122 local terms energy: -219.173175 where: bonds (distance) C4'-P energy: -42.092 bonds (distance) P-C4' energy: -52.647 flat angles C4'-P-C4' energy: -42.781 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -57.393 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: 3, replica: 2 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -775.091945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.091945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.091945 (E_RNA) where: Base-Base interactions energy: -528.108 where: short stacking energy: -235.298 Base-Backbone interact. energy: -0.396 local terms energy: -246.587703 where: bonds (distance) C4'-P energy: -49.422 bonds (distance) P-C4' energy: -43.182 flat angles C4'-P-C4' energy: -46.441 flat angles P-C4'-P energy: -37.302 tors. eta vs tors. theta energy: -70.241 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: 4, replica: 3 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -700.692064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.692064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.692064 (E_RNA) where: Base-Base interactions energy: -477.316 where: short stacking energy: -211.357 Base-Backbone interact. energy: -0.912 local terms energy: -222.463395 where: bonds (distance) C4'-P energy: -40.634 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -40.491 flat angles P-C4'-P energy: -35.142 tors. eta vs tors. theta energy: -60.522 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: 5, replica: 10 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -689.507375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.507375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.507375 (E_RNA) where: Base-Base interactions energy: -458.399 where: short stacking energy: -203.375 Base-Backbone interact. energy: -0.052 local terms energy: -231.055527 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -41.309 flat angles C4'-P-C4' energy: -51.109 flat angles P-C4'-P energy: -26.899 tors. eta vs tors. theta energy: -67.259 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: 9 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -592.587553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.587553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.587553 (E_RNA) where: Base-Base interactions energy: -392.273 where: short stacking energy: -163.793 Base-Backbone interact. energy: 1.331 local terms energy: -201.645812 where: bonds (distance) C4'-P energy: -48.571 bonds (distance) P-C4' energy: -35.682 flat angles C4'-P-C4' energy: -48.813 flat angles P-C4'-P energy: -24.927 tors. eta vs tors. theta energy: -43.652 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: 7, replica: 8 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -493.500215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.500215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.500215 (E_RNA) where: Base-Base interactions energy: -306.358 where: short stacking energy: -140.114 Base-Backbone interact. energy: -1.387 local terms energy: -185.755476 where: bonds (distance) C4'-P energy: -37.073 bonds (distance) P-C4' energy: -47.824 flat angles C4'-P-C4' energy: -40.679 flat angles P-C4'-P energy: -27.906 tors. eta vs tors. theta energy: -32.274 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: 5 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -392.411638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.411638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.411638 (E_RNA) where: Base-Base interactions energy: -223.639 where: short stacking energy: -112.175 Base-Backbone interact. energy: -0.678 local terms energy: -168.094655 where: bonds (distance) C4'-P energy: -53.456 bonds (distance) P-C4' energy: -35.730 flat angles C4'-P-C4' energy: -37.085 flat angles P-C4'-P energy: -29.254 tors. eta vs tors. theta energy: -12.570 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: 9, replica: 7 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -269.184791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.184791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.184791 (E_RNA) where: Base-Base interactions energy: -138.132 where: short stacking energy: -92.096 Base-Backbone interact. energy: 0.221 local terms energy: -131.273536 where: bonds (distance) C4'-P energy: -34.055 bonds (distance) P-C4' energy: -35.972 flat angles C4'-P-C4' energy: -31.662 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -15.251 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: 1 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -265.874012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.874012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.874012 (E_RNA) where: Base-Base interactions energy: -134.754 where: short stacking energy: -77.354 Base-Backbone interact. energy: -0.303 local terms energy: -130.816333 where: bonds (distance) C4'-P energy: -38.824 bonds (distance) P-C4' energy: -33.951 flat angles C4'-P-C4' energy: -26.116 flat angles P-C4'-P energy: -29.835 tors. eta vs tors. theta energy: -2.091 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: 6 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -808.573643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.573643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.573643 (E_RNA) where: Base-Base interactions energy: -545.255 where: short stacking energy: -248.146 Base-Backbone interact. energy: -0.060 local terms energy: -263.258790 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -44.821 flat angles C4'-P-C4' energy: -54.212 flat angles P-C4'-P energy: -36.771 tors. eta vs tors. theta energy: -82.022 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: 2, replica: 4 ===================================== Write number: 328 Temperature: 0.950000 Total energy: -751.720926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.720926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.720926 (E_RNA) where: Base-Base interactions energy: -531.614 where: short stacking energy: -226.597 Base-Backbone interact. energy: -0.060 local terms energy: -220.046971 where: bonds (distance) C4'-P energy: -38.894 bonds (distance) P-C4' energy: -44.609 flat angles C4'-P-C4' energy: -47.529 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -62.588 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: 2 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -758.556460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.556460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.556460 (E_RNA) where: Base-Base interactions energy: -507.467 where: short stacking energy: -222.523 Base-Backbone interact. energy: -0.385 local terms energy: -250.704147 where: bonds (distance) C4'-P energy: -43.639 bonds (distance) P-C4' energy: -51.378 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -71.255 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: 4, replica: 3 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -705.716659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.716659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.716659 (E_RNA) where: Base-Base interactions energy: -482.393 where: short stacking energy: -212.980 Base-Backbone interact. energy: -0.312 local terms energy: -223.011519 where: bonds (distance) C4'-P energy: -32.701 bonds (distance) P-C4' energy: -47.392 flat angles C4'-P-C4' energy: -45.802 flat angles P-C4'-P energy: -37.529 tors. eta vs tors. theta energy: -59.587 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: 5, replica: 10 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -679.789160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.789160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.789160 (E_RNA) where: Base-Base interactions energy: -456.657 where: short stacking energy: -211.384 Base-Backbone interact. energy: -0.200 local terms energy: -222.931919 where: bonds (distance) C4'-P energy: -32.197 bonds (distance) P-C4' energy: -41.447 flat angles C4'-P-C4' energy: -50.312 flat angles P-C4'-P energy: -31.664 tors. eta vs tors. theta energy: -67.313 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: 6, replica: 9 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -649.013107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.013107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.013107 (E_RNA) where: Base-Base interactions energy: -453.025 where: short stacking energy: -183.299 Base-Backbone interact. energy: -0.987 local terms energy: -195.000750 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -45.742 flat angles C4'-P-C4' energy: -47.321 flat angles P-C4'-P energy: -25.910 tors. eta vs tors. theta energy: -36.682 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: 7, replica: 8 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -473.325777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.325777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.325777 (E_RNA) where: Base-Base interactions energy: -298.430 where: short stacking energy: -149.870 Base-Backbone interact. energy: 0.251 local terms energy: -175.147503 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -36.416 flat angles C4'-P-C4' energy: -43.281 flat angles P-C4'-P energy: -19.415 tors. eta vs tors. theta energy: -33.910 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: 5 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -395.601847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.601847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.601847 (E_RNA) where: Base-Base interactions energy: -235.837 where: short stacking energy: -107.005 Base-Backbone interact. energy: -0.372 local terms energy: -159.393084 where: bonds (distance) C4'-P energy: -30.206 bonds (distance) P-C4' energy: -40.444 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -27.966 tors. eta vs tors. theta energy: -15.916 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: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -282.139993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.139993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.139993 (E_RNA) where: Base-Base interactions energy: -132.794 where: short stacking energy: -73.664 Base-Backbone interact. energy: 1.551 local terms energy: -150.896898 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -36.073 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -4.478 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: 7 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -203.648863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.648863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.648863 (E_RNA) where: Base-Base interactions energy: -86.246 where: short stacking energy: -64.705 Base-Backbone interact. energy: -0.770 local terms energy: -116.632597 where: bonds (distance) C4'-P energy: -32.810 bonds (distance) P-C4' energy: -39.050 flat angles C4'-P-C4' energy: -27.915 flat angles P-C4'-P energy: -15.403 tors. eta vs tors. theta energy: -1.454 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: 6 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -829.466745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.466745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.466745 (E_RNA) where: Base-Base interactions energy: -567.000 where: short stacking energy: -251.352 Base-Backbone interact. energy: -0.299 local terms energy: -262.166969 where: bonds (distance) C4'-P energy: -47.654 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -52.999 flat angles P-C4'-P energy: -41.272 tors. eta vs tors. theta energy: -74.298 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: 2, replica: 2 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -764.957114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.957114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.957114 (E_RNA) where: Base-Base interactions energy: -515.951 where: short stacking energy: -237.311 Base-Backbone interact. energy: -0.252 local terms energy: -248.753765 where: bonds (distance) C4'-P energy: -45.764 bonds (distance) P-C4' energy: -49.712 flat angles C4'-P-C4' energy: -48.851 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -75.259 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: 3, replica: 4 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -742.802816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.802816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.802816 (E_RNA) where: Base-Base interactions energy: -514.038 where: short stacking energy: -222.340 Base-Backbone interact. energy: 1.275 local terms energy: -230.039690 where: bonds (distance) C4'-P energy: -41.874 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -46.162 flat angles P-C4'-P energy: -35.826 tors. eta vs tors. theta energy: -62.624 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: 3 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -699.359968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.359968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.359968 (E_RNA) where: Base-Base interactions energy: -472.157 where: short stacking energy: -207.465 Base-Backbone interact. energy: -1.715 local terms energy: -225.487750 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -45.664 flat angles C4'-P-C4' energy: -42.879 flat angles P-C4'-P energy: -37.435 tors. eta vs tors. theta energy: -59.172 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: 5, replica: 10 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -675.946602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.946602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.946602 (E_RNA) where: Base-Base interactions energy: -452.257 where: short stacking energy: -206.282 Base-Backbone interact. energy: -0.137 local terms energy: -223.552301 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -41.417 flat angles C4'-P-C4' energy: -50.505 flat angles P-C4'-P energy: -31.498 tors. eta vs tors. theta energy: -63.210 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: 9 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -629.105032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.105032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.105032 (E_RNA) where: Base-Base interactions energy: -414.074 where: short stacking energy: -179.708 Base-Backbone interact. energy: -1.185 local terms energy: -213.845680 where: bonds (distance) C4'-P energy: -39.660 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -46.448 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: 7, replica: 8 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -493.396348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.396348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.396348 (E_RNA) where: Base-Base interactions energy: -299.909 where: short stacking energy: -143.446 Base-Backbone interact. energy: -1.509 local terms energy: -191.978932 where: bonds (distance) C4'-P energy: -34.067 bonds (distance) P-C4' energy: -49.360 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -29.589 tors. eta vs tors. theta energy: -36.275 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: 8, replica: 5 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -403.107151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.107151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.107151 (E_RNA) where: Base-Base interactions energy: -259.331 where: short stacking energy: -124.963 Base-Backbone interact. energy: -1.922 local terms energy: -141.853579 where: bonds (distance) C4'-P energy: -23.663 bonds (distance) P-C4' energy: -32.974 flat angles C4'-P-C4' energy: -39.194 flat angles P-C4'-P energy: -21.341 tors. eta vs tors. theta energy: -24.682 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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -268.669621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.669621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.669621 (E_RNA) where: Base-Base interactions energy: -137.882 where: short stacking energy: -81.893 Base-Backbone interact. energy: 3.357 local terms energy: -134.145427 where: bonds (distance) C4'-P energy: -34.407 bonds (distance) P-C4' energy: -36.459 flat angles C4'-P-C4' energy: -37.251 flat angles P-C4'-P energy: -23.782 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: 10, replica: 7 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -210.240432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.240432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.240432 (E_RNA) where: Base-Base interactions energy: -72.629 where: short stacking energy: -67.833 Base-Backbone interact. energy: -0.486 local terms energy: -137.125722 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -44.116 flat angles C4'-P-C4' energy: -32.275 flat angles P-C4'-P energy: -25.654 tors. eta vs tors. theta energy: -6.273 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: 1, replica: 6 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -815.725625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.725625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.725625 (E_RNA) where: Base-Base interactions energy: -554.441 where: short stacking energy: -246.665 Base-Backbone interact. energy: 0.599 local terms energy: -261.883334 where: bonds (distance) C4'-P energy: -47.637 bonds (distance) P-C4' energy: -49.403 flat angles C4'-P-C4' energy: -51.743 flat angles P-C4'-P energy: -36.510 tors. eta vs tors. theta energy: -76.590 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: 2 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -765.911603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.911603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.911603 (E_RNA) where: Base-Base interactions energy: -520.344 where: short stacking energy: -232.749 Base-Backbone interact. energy: -0.983 local terms energy: -244.584537 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -48.441 flat angles C4'-P-C4' energy: -50.906 flat angles P-C4'-P energy: -37.196 tors. eta vs tors. theta energy: -65.267 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: 4 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -744.884526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.884526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.884526 (E_RNA) where: Base-Base interactions energy: -515.626 where: short stacking energy: -224.921 Base-Backbone interact. energy: -3.534 local terms energy: -225.724901 where: bonds (distance) C4'-P energy: -44.461 bonds (distance) P-C4' energy: -43.702 flat angles C4'-P-C4' energy: -48.118 flat angles P-C4'-P energy: -32.116 tors. eta vs tors. theta energy: -57.328 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: 3 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -701.044169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.044169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.044169 (E_RNA) where: Base-Base interactions energy: -475.450 where: short stacking energy: -195.632 Base-Backbone interact. energy: -0.422 local terms energy: -225.172149 where: bonds (distance) C4'-P energy: -43.899 bonds (distance) P-C4' energy: -37.708 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -56.668 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: 5, replica: 10 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -683.350056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.350056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.350056 (E_RNA) where: Base-Base interactions energy: -450.612 where: short stacking energy: -196.076 Base-Backbone interact. energy: -0.018 local terms energy: -232.720762 where: bonds (distance) C4'-P energy: -44.787 bonds (distance) P-C4' energy: -43.157 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -68.284 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: 6, replica: 9 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -603.075051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.075051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.075051 (E_RNA) where: Base-Base interactions energy: -417.340 where: short stacking energy: -170.425 Base-Backbone interact. energy: -0.397 local terms energy: -185.338304 where: bonds (distance) C4'-P energy: -34.353 bonds (distance) P-C4' energy: -48.959 flat angles C4'-P-C4' energy: -36.401 flat angles P-C4'-P energy: -21.437 tors. eta vs tors. theta energy: -44.188 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: 7, replica: 8 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -517.591216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.591216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.591216 (E_RNA) where: Base-Base interactions energy: -324.783 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.797 local terms energy: -192.011380 where: bonds (distance) C4'-P energy: -43.151 bonds (distance) P-C4' energy: -42.651 flat angles C4'-P-C4' energy: -44.164 flat angles P-C4'-P energy: -30.048 tors. eta vs tors. theta energy: -31.997 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: 5 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -415.324665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.324665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.324665 (E_RNA) where: Base-Base interactions energy: -266.445 where: short stacking energy: -130.205 Base-Backbone interact. energy: 0.026 local terms energy: -148.905537 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -37.590 flat angles C4'-P-C4' energy: -40.756 flat angles P-C4'-P energy: -16.925 tors. eta vs tors. theta energy: -14.981 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: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -253.702393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.702393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.702393 (E_RNA) where: Base-Base interactions energy: -142.236 where: short stacking energy: -81.758 Base-Backbone interact. energy: -0.971 local terms energy: -110.495547 where: bonds (distance) C4'-P energy: -24.383 bonds (distance) P-C4' energy: -39.694 flat angles C4'-P-C4' energy: -31.315 flat angles P-C4'-P energy: -20.783 tors. eta vs tors. theta energy: 5.680 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: 10, replica: 7 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -268.180715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.180715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.180715 (E_RNA) where: Base-Base interactions energy: -152.466 where: short stacking energy: -97.036 Base-Backbone interact. energy: 0.587 local terms energy: -116.301402 where: bonds (distance) C4'-P energy: -35.343 bonds (distance) P-C4' energy: -37.150 flat angles C4'-P-C4' energy: -15.735 flat angles P-C4'-P energy: -22.843 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: 1, replica: 6 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -820.435074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.435074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.435074 (E_RNA) where: Base-Base interactions energy: -558.496 where: short stacking energy: -256.296 Base-Backbone interact. energy: -0.253 local terms energy: -261.685173 where: bonds (distance) C4'-P energy: -43.202 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -52.578 flat angles P-C4'-P energy: -41.780 tors. eta vs tors. theta energy: -77.715 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: 4 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -766.828423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.828423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.828423 (E_RNA) where: Base-Base interactions energy: -531.095 where: short stacking energy: -224.719 Base-Backbone interact. energy: -1.085 local terms energy: -234.648585 where: bonds (distance) C4'-P energy: -48.569 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -46.691 flat angles P-C4'-P energy: -34.198 tors. eta vs tors. theta energy: -62.031 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: 3, replica: 2 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -748.988437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.988437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.988437 (E_RNA) where: Base-Base interactions energy: -519.052 where: short stacking energy: -234.934 Base-Backbone interact. energy: -0.358 local terms energy: -229.579226 where: bonds (distance) C4'-P energy: -38.653 bonds (distance) P-C4' energy: -38.743 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -34.137 tors. eta vs tors. theta energy: -71.179 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: 4, replica: 10 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -698.454005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.454005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.454005 (E_RNA) where: Base-Base interactions energy: -468.194 where: short stacking energy: -210.607 Base-Backbone interact. energy: -0.268 local terms energy: -229.992391 where: bonds (distance) C4'-P energy: -38.244 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -31.617 tors. eta vs tors. theta energy: -71.357 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: 331 Temperature: 1.100000 Total energy: -674.445457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.445457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.445457 (E_RNA) where: Base-Base interactions energy: -444.613 where: short stacking energy: -188.647 Base-Backbone interact. energy: -0.377 local terms energy: -229.455228 where: bonds (distance) C4'-P energy: -38.564 bonds (distance) P-C4' energy: -50.552 flat angles C4'-P-C4' energy: -49.597 flat angles P-C4'-P energy: -31.144 tors. eta vs tors. theta energy: -59.599 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: 6, replica: 9 ===================================== Write number: 331 Temperature: 1.150000 Total energy: -585.439922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.439922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.439922 (E_RNA) where: Base-Base interactions energy: -391.326 where: short stacking energy: -156.482 Base-Backbone interact. energy: 0.418 local terms energy: -194.531796 where: bonds (distance) C4'-P energy: -39.870 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -40.927 flat angles P-C4'-P energy: -32.798 tors. eta vs tors. theta energy: -38.258 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: 7, replica: 8 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -503.216711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.216711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.216711 (E_RNA) where: Base-Base interactions energy: -305.479 where: short stacking energy: -151.773 Base-Backbone interact. energy: -0.360 local terms energy: -197.377455 where: bonds (distance) C4'-P energy: -44.045 bonds (distance) P-C4' energy: -44.670 flat angles C4'-P-C4' energy: -35.334 flat angles P-C4'-P energy: -27.268 tors. eta vs tors. theta energy: -46.061 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: 8, replica: 5 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -399.224833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.224833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.224833 (E_RNA) where: Base-Base interactions energy: -232.885 where: short stacking energy: -122.241 Base-Backbone interact. energy: 0.802 local terms energy: -167.141411 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -47.752 flat angles C4'-P-C4' energy: -36.378 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: -22.695 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -289.882810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.882810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.882810 (E_RNA) where: Base-Base interactions energy: -149.953 where: short stacking energy: -92.573 Base-Backbone interact. energy: 1.290 local terms energy: -141.219950 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -40.529 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -20.263 tors. eta vs tors. theta energy: 1.421 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: 7 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -271.692871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.692871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.692871 (E_RNA) where: Base-Base interactions energy: -135.251 where: short stacking energy: -86.823 Base-Backbone interact. energy: -0.792 local terms energy: -135.650278 where: bonds (distance) C4'-P energy: -39.119 bonds (distance) P-C4' energy: -42.877 flat angles C4'-P-C4' energy: -29.065 flat angles P-C4'-P energy: -15.251 tors. eta vs tors. theta energy: -9.339 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: 6 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -831.157567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.157567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.157567 (E_RNA) where: Base-Base interactions energy: -569.099 where: short stacking energy: -259.769 Base-Backbone interact. energy: -0.537 local terms energy: -261.521430 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -55.470 flat angles P-C4'-P energy: -41.196 tors. eta vs tors. theta energy: -74.381 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: 2, replica: 4 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -768.936247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.936247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.936247 (E_RNA) where: Base-Base interactions energy: -535.663 where: short stacking energy: -230.139 Base-Backbone interact. energy: -0.512 local terms energy: -232.761241 where: bonds (distance) C4'-P energy: -45.387 bonds (distance) P-C4' energy: -46.239 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -30.919 tors. eta vs tors. theta energy: -61.814 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: 3, replica: 2 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -740.320447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.320447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.320447 (E_RNA) where: Base-Base interactions energy: -505.226 where: short stacking energy: -234.519 Base-Backbone interact. energy: 1.448 local terms energy: -236.542447 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -49.926 flat angles P-C4'-P energy: -34.173 tors. eta vs tors. theta energy: -67.444 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: 10 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -705.170242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.170242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.170242 (E_RNA) where: Base-Base interactions energy: -489.227 where: short stacking energy: -214.137 Base-Backbone interact. energy: -1.037 local terms energy: -214.906137 where: bonds (distance) C4'-P energy: -40.879 bonds (distance) P-C4' energy: -38.955 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -29.965 tors. eta vs tors. theta energy: -64.199 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: 5, replica: 3 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -670.350332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.350332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.350332 (E_RNA) where: Base-Base interactions energy: -450.975 where: short stacking energy: -189.400 Base-Backbone interact. energy: -0.429 local terms energy: -218.946253 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -42.354 flat angles C4'-P-C4' energy: -47.135 flat angles P-C4'-P energy: -28.741 tors. eta vs tors. theta energy: -59.656 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: 6, replica: 9 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -579.779662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.779662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.779662 (E_RNA) where: Base-Base interactions energy: -390.981 where: short stacking energy: -166.292 Base-Backbone interact. energy: 1.240 local terms energy: -190.037844 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -43.472 flat angles C4'-P-C4' energy: -42.931 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -35.751 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: 7, replica: 8 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -532.921932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.921932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.921932 (E_RNA) where: Base-Base interactions energy: -332.116 where: short stacking energy: -161.940 Base-Backbone interact. energy: 0.034 local terms energy: -200.839913 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -47.222 flat angles P-C4'-P energy: -26.884 tors. eta vs tors. theta energy: -44.691 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: 8, replica: 5 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -387.995178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.995178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.995178 (E_RNA) where: Base-Base interactions energy: -228.595 where: short stacking energy: -114.395 Base-Backbone interact. energy: 0.146 local terms energy: -159.546740 where: bonds (distance) C4'-P energy: -43.265 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -42.902 flat angles P-C4'-P energy: -17.607 tors. eta vs tors. theta energy: -15.473 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: 9, replica: 7 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -298.820157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.820157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.820157 (E_RNA) where: Base-Base interactions energy: -147.350 where: short stacking energy: -94.712 Base-Backbone interact. energy: -0.648 local terms energy: -150.822866 where: bonds (distance) C4'-P energy: -39.971 bonds (distance) P-C4' energy: -34.403 flat angles C4'-P-C4' energy: -40.633 flat angles P-C4'-P energy: -25.012 tors. eta vs tors. theta energy: -10.803 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: 10, replica: 1 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -270.272901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.272901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.272901 (E_RNA) where: Base-Base interactions energy: -142.051 where: short stacking energy: -73.694 Base-Backbone interact. energy: -0.041 local terms energy: -128.180332 where: bonds (distance) C4'-P energy: -39.151 bonds (distance) P-C4' energy: -31.712 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -23.947 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: 6 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -827.979368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.979368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.979368 (E_RNA) where: Base-Base interactions energy: -574.284 where: short stacking energy: -248.735 Base-Backbone interact. energy: -0.970 local terms energy: -252.725427 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -52.643 flat angles C4'-P-C4' energy: -49.387 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -77.527 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: 2, replica: 4 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -776.854677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.854677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.854677 (E_RNA) where: Base-Base interactions energy: -528.981 where: short stacking energy: -223.008 Base-Backbone interact. energy: -1.534 local terms energy: -246.339433 where: bonds (distance) C4'-P energy: -48.705 bonds (distance) P-C4' energy: -45.265 flat angles C4'-P-C4' energy: -48.331 flat angles P-C4'-P energy: -35.959 tors. eta vs tors. theta energy: -68.079 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: 2 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -745.468849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.468849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.468849 (E_RNA) where: Base-Base interactions energy: -520.558 where: short stacking energy: -230.006 Base-Backbone interact. energy: -1.568 local terms energy: -223.343017 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -35.771 flat angles C4'-P-C4' energy: -49.757 flat angles P-C4'-P energy: -35.496 tors. eta vs tors. theta energy: -58.987 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: 10 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -709.842675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.842675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.842675 (E_RNA) where: Base-Base interactions energy: -477.698 where: short stacking energy: -215.279 Base-Backbone interact. energy: -1.299 local terms energy: -230.845937 where: bonds (distance) C4'-P energy: -47.159 bonds (distance) P-C4' energy: -42.197 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -34.265 tors. eta vs tors. theta energy: -64.893 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: 5, replica: 3 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -668.814082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.814082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.814082 (E_RNA) where: Base-Base interactions energy: -465.758 where: short stacking energy: -196.397 Base-Backbone interact. energy: -0.919 local terms energy: -202.137197 where: bonds (distance) C4'-P energy: -44.289 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -40.933 flat angles P-C4'-P energy: -27.720 tors. eta vs tors. theta energy: -47.718 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: 6, replica: 9 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -553.676331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.676331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.676331 (E_RNA) where: Base-Base interactions energy: -343.900 where: short stacking energy: -150.224 Base-Backbone interact. energy: -1.370 local terms energy: -208.406126 where: bonds (distance) C4'-P energy: -45.860 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -30.884 tors. eta vs tors. theta energy: -35.536 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: 7, replica: 8 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -487.999178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.999178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.999178 (E_RNA) where: Base-Base interactions energy: -312.595 where: short stacking energy: -131.702 Base-Backbone interact. energy: 0.356 local terms energy: -175.759871 where: bonds (distance) C4'-P energy: -41.672 bonds (distance) P-C4' energy: -40.556 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -23.690 tors. eta vs tors. theta energy: -28.142 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: 5 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -404.924478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.924478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.924478 (E_RNA) where: Base-Base interactions energy: -244.557 where: short stacking energy: -106.622 Base-Backbone interact. energy: -2.256 local terms energy: -158.111323 where: bonds (distance) C4'-P energy: -41.809 bonds (distance) P-C4' energy: -40.438 flat angles C4'-P-C4' energy: -35.279 flat angles P-C4'-P energy: -26.640 tors. eta vs tors. theta energy: -13.945 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: 9, replica: 7 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -274.066286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.066286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.066286 (E_RNA) where: Base-Base interactions energy: -137.028 where: short stacking energy: -79.262 Base-Backbone interact. energy: -0.716 local terms energy: -136.321956 where: bonds (distance) C4'-P energy: -38.429 bonds (distance) P-C4' energy: -41.052 flat angles C4'-P-C4' energy: -25.855 flat angles P-C4'-P energy: -26.768 tors. eta vs tors. theta energy: -4.218 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: 333 Temperature: 1.350000 Total energy: -271.844208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.844208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.844208 (E_RNA) where: Base-Base interactions energy: -127.195 where: short stacking energy: -78.187 Base-Backbone interact. energy: -0.427 local terms energy: -144.222877 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -35.096 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -25.768 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: 1, replica: 6 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -825.110563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.110563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.110563 (E_RNA) where: Base-Base interactions energy: -568.741 where: short stacking energy: -251.352 Base-Backbone interact. energy: -0.639 local terms energy: -255.731040 where: bonds (distance) C4'-P energy: -40.392 bonds (distance) P-C4' energy: -53.444 flat angles C4'-P-C4' energy: -52.588 flat angles P-C4'-P energy: -32.386 tors. eta vs tors. theta energy: -76.920 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: 2, replica: 4 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -767.732580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.732580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.732580 (E_RNA) where: Base-Base interactions energy: -525.190 where: short stacking energy: -230.131 Base-Backbone interact. energy: -0.575 local terms energy: -241.967192 where: bonds (distance) C4'-P energy: -44.208 bonds (distance) P-C4' energy: -46.215 flat angles C4'-P-C4' energy: -51.436 flat angles P-C4'-P energy: -34.951 tors. eta vs tors. theta energy: -65.157 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: 3, replica: 2 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -751.405989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.405989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.405989 (E_RNA) where: Base-Base interactions energy: -506.083 where: short stacking energy: -234.181 Base-Backbone interact. energy: -1.460 local terms energy: -243.863394 where: bonds (distance) C4'-P energy: -46.890 bonds (distance) P-C4' energy: -36.751 flat angles C4'-P-C4' energy: -53.883 flat angles P-C4'-P energy: -39.262 tors. eta vs tors. theta energy: -67.077 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: 334 Temperature: 1.050000 Total energy: -708.373405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.373405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.373405 (E_RNA) where: Base-Base interactions energy: -481.158 where: short stacking energy: -203.604 Base-Backbone interact. energy: -0.964 local terms energy: -226.251962 where: bonds (distance) C4'-P energy: -39.396 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -48.489 flat angles P-C4'-P energy: -25.844 tors. eta vs tors. theta energy: -63.313 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: 5, replica: 3 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -660.900195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.900195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.900195 (E_RNA) where: Base-Base interactions energy: -436.385 where: short stacking energy: -195.558 Base-Backbone interact. energy: -0.263 local terms energy: -224.251734 where: bonds (distance) C4'-P energy: -51.213 bonds (distance) P-C4' energy: -44.788 flat angles C4'-P-C4' energy: -41.788 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -53.798 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: 334 Temperature: 1.150000 Total energy: -574.203888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.203888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.203888 (E_RNA) where: Base-Base interactions energy: -384.118 where: short stacking energy: -164.759 Base-Backbone interact. energy: -0.734 local terms energy: -189.351934 where: bonds (distance) C4'-P energy: -39.939 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -40.402 flat angles P-C4'-P energy: -24.135 tors. eta vs tors. theta energy: -37.220 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: 8 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -496.489548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.489548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.489548 (E_RNA) where: Base-Base interactions energy: -313.498 where: short stacking energy: -138.748 Base-Backbone interact. energy: -1.471 local terms energy: -181.520033 where: bonds (distance) C4'-P energy: -36.954 bonds (distance) P-C4' energy: -44.282 flat angles C4'-P-C4' energy: -43.300 flat angles P-C4'-P energy: -25.133 tors. eta vs tors. theta energy: -31.852 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: 5 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -384.199876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.199876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.199876 (E_RNA) where: Base-Base interactions energy: -242.420 where: short stacking energy: -114.287 Base-Backbone interact. energy: -0.800 local terms energy: -140.980261 where: bonds (distance) C4'-P energy: -36.830 bonds (distance) P-C4' energy: -38.929 flat angles C4'-P-C4' energy: -32.020 flat angles P-C4'-P energy: -18.152 tors. eta vs tors. theta energy: -15.049 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: 7 ===================================== Write number: 334 Temperature: 1.300000 Total energy: -343.302200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.302200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.302200 (E_RNA) where: Base-Base interactions energy: -201.917 where: short stacking energy: -103.347 Base-Backbone interact. energy: 0.759 local terms energy: -142.144678 where: bonds (distance) C4'-P energy: -42.305 bonds (distance) P-C4' energy: -34.614 flat angles C4'-P-C4' energy: -36.604 flat angles P-C4'-P energy: -19.024 tors. eta vs tors. theta energy: -9.598 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: 10, replica: 1 ===================================== Write number: 334 Temperature: 1.350000 Total energy: -302.531102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.531102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.531102 (E_RNA) where: Base-Base interactions energy: -170.803 where: short stacking energy: -80.843 Base-Backbone interact. energy: 1.264 local terms energy: -132.991583 where: bonds (distance) C4'-P energy: -29.473 bonds (distance) P-C4' energy: -40.471 flat angles C4'-P-C4' energy: -21.841 flat angles P-C4'-P energy: -26.635 tors. eta vs tors. theta energy: -14.571 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: 1, replica: 6 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -822.323947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.323947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.323947 (E_RNA) where: Base-Base interactions energy: -584.964 where: short stacking energy: -254.875 Base-Backbone interact. energy: -0.278 local terms energy: -237.081854 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -41.925 flat angles C4'-P-C4' energy: -50.553 flat angles P-C4'-P energy: -27.339 tors. eta vs tors. theta energy: -77.370 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: 4 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -764.490743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.490743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.490743 (E_RNA) where: Base-Base interactions energy: -524.216 where: short stacking energy: -215.670 Base-Backbone interact. energy: -1.159 local terms energy: -239.116240 where: bonds (distance) C4'-P energy: -44.280 bonds (distance) P-C4' energy: -49.684 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -33.275 tors. eta vs tors. theta energy: -65.949 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: 3, replica: 2 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -750.323229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.323229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.323229 (E_RNA) where: Base-Base interactions energy: -533.761 where: short stacking energy: -235.015 Base-Backbone interact. energy: -0.786 local terms energy: -215.775974 where: bonds (distance) C4'-P energy: -29.068 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -45.087 flat angles P-C4'-P energy: -30.180 tors. eta vs tors. theta energy: -72.384 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: 4, replica: 10 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -694.681108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.681108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.681108 (E_RNA) where: Base-Base interactions energy: -480.081 where: short stacking energy: -198.174 Base-Backbone interact. energy: -0.858 local terms energy: -213.742292 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -34.073 flat angles C4'-P-C4' energy: -48.983 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -59.143 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: 5, replica: 3 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -654.988163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.988163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.988163 (E_RNA) where: Base-Base interactions energy: -450.595 where: short stacking energy: -191.968 Base-Backbone interact. energy: 0.319 local terms energy: -204.711365 where: bonds (distance) C4'-P energy: -35.314 bonds (distance) P-C4' energy: -39.835 flat angles C4'-P-C4' energy: -46.487 flat angles P-C4'-P energy: -28.458 tors. eta vs tors. theta energy: -54.617 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: 6, replica: 9 ===================================== Write number: 335 Temperature: 1.150000 Total energy: -551.978592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.978592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.978592 (E_RNA) where: Base-Base interactions energy: -369.426 where: short stacking energy: -159.793 Base-Backbone interact. energy: 2.557 local terms energy: -185.109963 where: bonds (distance) C4'-P energy: -37.865 bonds (distance) P-C4' energy: -46.701 flat angles C4'-P-C4' energy: -38.801 flat angles P-C4'-P energy: -26.111 tors. eta vs tors. theta energy: -35.632 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: 7, replica: 8 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -522.663269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.663269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.663269 (E_RNA) where: Base-Base interactions energy: -321.306 where: short stacking energy: -148.440 Base-Backbone interact. energy: -0.365 local terms energy: -200.992563 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -36.175 flat angles C4'-P-C4' energy: -47.091 flat angles P-C4'-P energy: -29.332 tors. eta vs tors. theta energy: -48.109 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: 8, replica: 5 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -381.040463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.040463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.040463 (E_RNA) where: Base-Base interactions energy: -232.989 where: short stacking energy: -110.470 Base-Backbone interact. energy: 0.997 local terms energy: -149.048928 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -33.614 flat angles C4'-P-C4' energy: -39.645 flat angles P-C4'-P energy: -27.108 tors. eta vs tors. theta energy: -13.726 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: 9, replica: 7 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -344.479342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.479342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.479342 (E_RNA) where: Base-Base interactions energy: -200.796 where: short stacking energy: -103.377 Base-Backbone interact. energy: -1.711 local terms energy: -141.972804 where: bonds (distance) C4'-P energy: -35.004 bonds (distance) P-C4' energy: -44.075 flat angles C4'-P-C4' energy: -35.780 flat angles P-C4'-P energy: -13.315 tors. eta vs tors. theta energy: -13.800 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: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -272.085967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.085967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.085967 (E_RNA) where: Base-Base interactions energy: -139.364 where: short stacking energy: -71.794 Base-Backbone interact. energy: 1.860 local terms energy: -134.581226 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -34.039 flat angles P-C4'-P energy: -24.965 tors. eta vs tors. theta energy: 5.359 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: 1, replica: 6 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -833.420297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.420297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.420297 (E_RNA) where: Base-Base interactions energy: -581.902 where: short stacking energy: -254.477 Base-Backbone interact. energy: -0.138 local terms energy: -251.380537 where: bonds (distance) C4'-P energy: -45.430 bonds (distance) P-C4' energy: -41.543 flat angles C4'-P-C4' energy: -53.417 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -80.322 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: 2, replica: 4 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -765.104828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.104828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.104828 (E_RNA) where: Base-Base interactions energy: -523.731 where: short stacking energy: -228.452 Base-Backbone interact. energy: -1.497 local terms energy: -239.876947 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -44.880 flat angles C4'-P-C4' energy: -44.815 flat angles P-C4'-P energy: -38.578 tors. eta vs tors. theta energy: -65.417 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: 3, replica: 10 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -719.749479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.749479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.749479 (E_RNA) where: Base-Base interactions energy: -490.155 where: short stacking energy: -211.645 Base-Backbone interact. energy: -0.663 local terms energy: -228.931397 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -44.593 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -63.285 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: 2 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -736.704018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.704018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.704018 (E_RNA) where: Base-Base interactions energy: -506.919 where: short stacking energy: -227.899 Base-Backbone interact. energy: -0.233 local terms energy: -229.552496 where: bonds (distance) C4'-P energy: -39.220 bonds (distance) P-C4' energy: -41.976 flat angles C4'-P-C4' energy: -47.773 flat angles P-C4'-P energy: -32.674 tors. eta vs tors. theta energy: -67.908 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: 3 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -653.658408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.658408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.658408 (E_RNA) where: Base-Base interactions energy: -439.697 where: short stacking energy: -172.438 Base-Backbone interact. energy: 0.420 local terms energy: -214.381091 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -41.770 flat angles C4'-P-C4' energy: -51.881 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -52.016 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: 6, replica: 9 ===================================== Write number: 336 Temperature: 1.150000 Total energy: -659.618826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.618826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.618826 (E_RNA) where: Base-Base interactions energy: -466.479 where: short stacking energy: -194.191 Base-Backbone interact. energy: 3.621 local terms energy: -196.760469 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -37.871 flat angles P-C4'-P energy: -28.110 tors. eta vs tors. theta energy: -49.994 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: 7, replica: 8 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -539.409134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.409134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.409134 (E_RNA) where: Base-Base interactions energy: -356.758 where: short stacking energy: -167.464 Base-Backbone interact. energy: -0.571 local terms energy: -182.080087 where: bonds (distance) C4'-P energy: -35.135 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -21.993 tors. eta vs tors. theta energy: -40.253 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: 5 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -400.272016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.272016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.272016 (E_RNA) where: Base-Base interactions energy: -246.254 where: short stacking energy: -120.113 Base-Backbone interact. energy: -1.985 local terms energy: -152.033350 where: bonds (distance) C4'-P energy: -36.125 bonds (distance) P-C4' energy: -35.810 flat angles C4'-P-C4' energy: -33.586 flat angles P-C4'-P energy: -23.515 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -367.766147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.766147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.766147 (E_RNA) where: Base-Base interactions energy: -208.272 where: short stacking energy: -104.801 Base-Backbone interact. energy: -0.796 local terms energy: -158.698411 where: bonds (distance) C4'-P energy: -34.092 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -41.050 flat angles P-C4'-P energy: -20.197 tors. eta vs tors. theta energy: -19.305 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: 10, replica: 7 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -264.994023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.994023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.994023 (E_RNA) where: Base-Base interactions energy: -129.237 where: short stacking energy: -76.264 Base-Backbone interact. energy: 1.185 local terms energy: -136.942244 where: bonds (distance) C4'-P energy: -38.921 bonds (distance) P-C4' energy: -35.704 flat angles C4'-P-C4' energy: -25.669 flat angles P-C4'-P energy: -27.611 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: 1, replica: 6 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -829.436490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.436490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.436490 (E_RNA) where: Base-Base interactions energy: -574.825 where: short stacking energy: -251.737 Base-Backbone interact. energy: -0.334 local terms energy: -254.277276 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -40.246 flat angles C4'-P-C4' energy: -59.456 flat angles P-C4'-P energy: -35.638 tors. eta vs tors. theta energy: -78.923 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: 2, replica: 4 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -770.682106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.682106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.682106 (E_RNA) where: Base-Base interactions energy: -534.052 where: short stacking energy: -217.834 Base-Backbone interact. energy: 0.038 local terms energy: -236.667744 where: bonds (distance) C4'-P energy: -43.531 bonds (distance) P-C4' energy: -46.680 flat angles C4'-P-C4' energy: -48.056 flat angles P-C4'-P energy: -32.852 tors. eta vs tors. theta energy: -65.549 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: 3, replica: 10 ===================================== Write number: 337 Temperature: 1.000000 Total energy: -723.569334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.569334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.569334 (E_RNA) where: Base-Base interactions energy: -488.218 where: short stacking energy: -220.614 Base-Backbone interact. energy: -1.444 local terms energy: -233.907751 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -48.687 flat angles P-C4'-P energy: -33.175 tors. eta vs tors. theta energy: -61.198 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: 2 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -766.469906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.469906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.469906 (E_RNA) where: Base-Base interactions energy: -521.244 where: short stacking energy: -230.786 Base-Backbone interact. energy: -0.647 local terms energy: -244.578758 where: bonds (distance) C4'-P energy: -43.983 bonds (distance) P-C4' energy: -45.897 flat angles C4'-P-C4' energy: -49.233 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -72.136 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: 3 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -664.017513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.017513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.017513 (E_RNA) where: Base-Base interactions energy: -456.192 where: short stacking energy: -197.237 Base-Backbone interact. energy: -1.029 local terms energy: -206.796679 where: bonds (distance) C4'-P energy: -41.748 bonds (distance) P-C4' energy: -31.073 flat angles C4'-P-C4' energy: -46.507 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -59.513 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: 9 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -681.376276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.376276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.376276 (E_RNA) where: Base-Base interactions energy: -468.496 where: short stacking energy: -198.525 Base-Backbone interact. energy: 0.944 local terms energy: -213.824555 where: bonds (distance) C4'-P energy: -35.539 bonds (distance) P-C4' energy: -43.995 flat angles C4'-P-C4' energy: -46.231 flat angles P-C4'-P energy: -31.429 tors. eta vs tors. theta energy: -56.630 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: 7, replica: 8 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -529.694826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.694826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.694826 (E_RNA) where: Base-Base interactions energy: -351.934 where: short stacking energy: -151.347 Base-Backbone interact. energy: 3.964 local terms energy: -181.724755 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -39.955 flat angles C4'-P-C4' energy: -39.423 flat angles P-C4'-P energy: -16.647 tors. eta vs tors. theta energy: -46.731 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: 8, replica: 5 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -388.175080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.175080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.175080 (E_RNA) where: Base-Base interactions energy: -223.475 where: short stacking energy: -116.310 Base-Backbone interact. energy: -0.313 local terms energy: -164.387070 where: bonds (distance) C4'-P energy: -34.488 bonds (distance) P-C4' energy: -43.397 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -17.606 tors. eta vs tors. theta energy: -25.764 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: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -326.646047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.646047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.646047 (E_RNA) where: Base-Base interactions energy: -190.002 where: short stacking energy: -98.357 Base-Backbone interact. energy: -2.355 local terms energy: -134.288833 where: bonds (distance) C4'-P energy: -30.741 bonds (distance) P-C4' energy: -37.144 flat angles C4'-P-C4' energy: -31.254 flat angles P-C4'-P energy: -23.971 tors. eta vs tors. theta energy: -11.179 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: 7 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -252.523886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.523886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.523886 (E_RNA) where: Base-Base interactions energy: -137.891 where: short stacking energy: -80.956 Base-Backbone interact. energy: -0.288 local terms energy: -114.344867 where: bonds (distance) C4'-P energy: -35.303 bonds (distance) P-C4' energy: -31.526 flat angles C4'-P-C4' energy: -32.764 flat angles P-C4'-P energy: -23.404 tors. eta vs tors. theta energy: 8.652 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: 1, replica: 6 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -821.462536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.462536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.462536 (E_RNA) where: Base-Base interactions energy: -563.905 where: short stacking energy: -244.141 Base-Backbone interact. energy: 0.004 local terms energy: -257.561639 where: bonds (distance) C4'-P energy: -47.052 bonds (distance) P-C4' energy: -40.959 flat angles C4'-P-C4' energy: -53.107 flat angles P-C4'-P energy: -40.377 tors. eta vs tors. theta energy: -76.067 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: 2, replica: 4 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -761.824497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.824497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.824497 (E_RNA) where: Base-Base interactions energy: -528.222 where: short stacking energy: -229.707 Base-Backbone interact. energy: -0.701 local terms energy: -232.900963 where: bonds (distance) C4'-P energy: -39.811 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -50.337 flat angles P-C4'-P energy: -32.285 tors. eta vs tors. theta energy: -69.055 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: 3, replica: 2 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -745.998777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.998777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.998777 (E_RNA) where: Base-Base interactions energy: -509.362 where: short stacking energy: -222.565 Base-Backbone interact. energy: -1.201 local terms energy: -235.435439 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -46.141 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -31.930 tors. eta vs tors. theta energy: -69.559 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: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -710.884344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.884344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.884344 (E_RNA) where: Base-Base interactions energy: -482.326 where: short stacking energy: -212.667 Base-Backbone interact. energy: -0.660 local terms energy: -227.898357 where: bonds (distance) C4'-P energy: -45.983 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -44.208 flat angles P-C4'-P energy: -28.162 tors. eta vs tors. theta energy: -65.414 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: 3 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -663.221858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.221858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.221858 (E_RNA) where: Base-Base interactions energy: -462.985 where: short stacking energy: -196.130 Base-Backbone interact. energy: -0.693 local terms energy: -199.543946 where: bonds (distance) C4'-P energy: -29.558 bonds (distance) P-C4' energy: -38.171 flat angles C4'-P-C4' energy: -44.182 flat angles P-C4'-P energy: -28.872 tors. eta vs tors. theta energy: -58.761 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: 338 Temperature: 1.150000 Total energy: -642.952714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.952714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.952714 (E_RNA) where: Base-Base interactions energy: -441.824 where: short stacking energy: -186.866 Base-Backbone interact. energy: 1.682 local terms energy: -202.810120 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -43.124 flat angles C4'-P-C4' energy: -40.221 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -52.620 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: 5 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -437.094587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.094587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.094587 (E_RNA) where: Base-Base interactions energy: -274.530 where: short stacking energy: -128.776 Base-Backbone interact. energy: -1.291 local terms energy: -161.273174 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -33.342 flat angles P-C4'-P energy: -29.049 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: 8, replica: 8 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -511.290853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.290853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.290853 (E_RNA) where: Base-Base interactions energy: -319.858 where: short stacking energy: -136.573 Base-Backbone interact. energy: 0.258 local terms energy: -191.690526 where: bonds (distance) C4'-P energy: -34.426 bonds (distance) P-C4' energy: -41.434 flat angles C4'-P-C4' energy: -43.331 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -41.516 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: 9, replica: 1 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -330.839340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.839340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.839340 (E_RNA) where: Base-Base interactions energy: -198.676 where: short stacking energy: -98.003 Base-Backbone interact. energy: 2.646 local terms energy: -134.809641 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -40.621 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -13.485 tors. eta vs tors. theta energy: -5.629 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: 10, replica: 7 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -218.166062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.166062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.166062 (E_RNA) where: Base-Base interactions energy: -92.034 where: short stacking energy: -65.383 Base-Backbone interact. energy: -0.621 local terms energy: -125.511437 where: bonds (distance) C4'-P energy: -32.140 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -36.965 flat angles P-C4'-P energy: -16.179 tors. eta vs tors. theta energy: 0.973 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: 1, replica: 6 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -819.020856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.020856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.020856 (E_RNA) where: Base-Base interactions energy: -577.870 where: short stacking energy: -246.513 Base-Backbone interact. energy: 1.080 local terms energy: -242.230850 where: bonds (distance) C4'-P energy: -44.128 bonds (distance) P-C4' energy: -41.139 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -73.736 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: 2, replica: 2 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -789.490260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.490260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.490260 (E_RNA) where: Base-Base interactions energy: -542.122 where: short stacking energy: -234.507 Base-Backbone interact. energy: -0.372 local terms energy: -246.996265 where: bonds (distance) C4'-P energy: -39.427 bonds (distance) P-C4' energy: -50.851 flat angles C4'-P-C4' energy: -53.686 flat angles P-C4'-P energy: -32.169 tors. eta vs tors. theta energy: -70.864 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: 339 Temperature: 1.000000 Total energy: -735.437688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.437688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.437688 (E_RNA) where: Base-Base interactions energy: -507.982 where: short stacking energy: -206.384 Base-Backbone interact. energy: -0.195 local terms energy: -227.261475 where: bonds (distance) C4'-P energy: -45.449 bonds (distance) P-C4' energy: -42.117 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -66.835 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: 10 ===================================== Write number: 339 Temperature: 1.050000 Total energy: -708.772770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.772770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.772770 (E_RNA) where: Base-Base interactions energy: -488.278 where: short stacking energy: -214.985 Base-Backbone interact. energy: -1.044 local terms energy: -219.450363 where: bonds (distance) C4'-P energy: -38.162 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: -67.212 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: 5, replica: 3 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -677.324741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.324741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.324741 (E_RNA) where: Base-Base interactions energy: -463.899 where: short stacking energy: -180.747 Base-Backbone interact. energy: -0.559 local terms energy: -212.866746 where: bonds (distance) C4'-P energy: -32.747 bonds (distance) P-C4' energy: -51.703 flat angles C4'-P-C4' energy: -44.559 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -50.682 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: 9 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -676.714424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.714424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.714424 (E_RNA) where: Base-Base interactions energy: -479.749 where: short stacking energy: -198.677 Base-Backbone interact. energy: 0.069 local terms energy: -197.034411 where: bonds (distance) C4'-P energy: -33.823 bonds (distance) P-C4' energy: -39.898 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -29.446 tors. eta vs tors. theta energy: -53.288 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: 5 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -435.929345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.929345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.929345 (E_RNA) where: Base-Base interactions energy: -271.180 where: short stacking energy: -144.969 Base-Backbone interact. energy: 1.467 local terms energy: -166.215862 where: bonds (distance) C4'-P energy: -42.725 bonds (distance) P-C4' energy: -28.139 flat angles C4'-P-C4' energy: -43.931 flat angles P-C4'-P energy: -22.876 tors. eta vs tors. theta energy: -28.545 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: 8 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -488.818479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.818479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.818479 (E_RNA) where: Base-Base interactions energy: -320.719 where: short stacking energy: -139.300 Base-Backbone interact. energy: -0.425 local terms energy: -167.674905 where: bonds (distance) C4'-P energy: -38.467 bonds (distance) P-C4' energy: -38.166 flat angles C4'-P-C4' energy: -36.741 flat angles P-C4'-P energy: -20.370 tors. eta vs tors. theta energy: -33.931 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: 339 Temperature: 1.300000 Total energy: -360.103068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.103068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.103068 (E_RNA) where: Base-Base interactions energy: -225.383 where: short stacking energy: -98.521 Base-Backbone interact. energy: -0.974 local terms energy: -133.746142 where: bonds (distance) C4'-P energy: -35.740 bonds (distance) P-C4' energy: -37.368 flat angles C4'-P-C4' energy: -32.104 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -9.132 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: 10, replica: 7 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -193.355486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.355486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.355486 (E_RNA) where: Base-Base interactions energy: -73.361 where: short stacking energy: -68.524 Base-Backbone interact. energy: -0.486 local terms energy: -119.508860 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -36.977 flat angles C4'-P-C4' energy: -35.672 flat angles P-C4'-P energy: -19.314 tors. eta vs tors. theta energy: 3.249 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: 2 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -799.431641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.431641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.431641 (E_RNA) where: Base-Base interactions energy: -545.444 where: short stacking energy: -235.145 Base-Backbone interact. energy: -0.726 local terms energy: -253.261811 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -48.305 flat angles C4'-P-C4' energy: -53.893 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -72.411 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: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -829.045269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.045269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.045269 (E_RNA) where: Base-Base interactions energy: -569.543 where: short stacking energy: -249.316 Base-Backbone interact. energy: -1.582 local terms energy: -257.919626 where: bonds (distance) C4'-P energy: -47.172 bonds (distance) P-C4' energy: -50.559 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -36.827 tors. eta vs tors. theta energy: -69.848 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -705.357544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.357544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.357544 (E_RNA) where: Base-Base interactions energy: -476.161 where: short stacking energy: -210.256 Base-Backbone interact. energy: -0.443 local terms energy: -228.752785 where: bonds (distance) C4'-P energy: -42.464 bonds (distance) P-C4' energy: -46.036 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -36.381 tors. eta vs tors. theta energy: -59.802 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: 4 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -698.917097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.917097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.917097 (E_RNA) where: Base-Base interactions energy: -469.782 where: short stacking energy: -205.309 Base-Backbone interact. energy: -0.555 local terms energy: -228.579525 where: bonds (distance) C4'-P energy: -38.535 bonds (distance) P-C4' energy: -48.373 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -38.586 tors. eta vs tors. theta energy: -51.829 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -633.333011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.333011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.333011 (E_RNA) where: Base-Base interactions energy: -434.428 where: short stacking energy: -175.682 Base-Backbone interact. energy: -0.869 local terms energy: -198.035794 where: bonds (distance) C4'-P energy: -37.283 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -46.520 flat angles P-C4'-P energy: -31.287 tors. eta vs tors. theta energy: -40.609 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: 3 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -653.359755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.359755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.359755 (E_RNA) where: Base-Base interactions energy: -447.691 where: short stacking energy: -187.248 Base-Backbone interact. energy: 0.425 local terms energy: -206.093063 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -34.773 tors. eta vs tors. theta energy: -48.298 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: 7, replica: 8 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -493.143973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.143973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.143973 (E_RNA) where: Base-Base interactions energy: -301.108 where: short stacking energy: -137.324 Base-Backbone interact. energy: -0.420 local terms energy: -191.615318 where: bonds (distance) C4'-P energy: -38.980 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -27.655 tors. eta vs tors. theta energy: -30.194 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: 8, replica: 5 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -398.536675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.536675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.536675 (E_RNA) where: Base-Base interactions energy: -235.283 where: short stacking energy: -106.374 Base-Backbone interact. energy: -0.561 local terms energy: -162.692737 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -35.882 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -11.927 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: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -387.749918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.749918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.749918 (E_RNA) where: Base-Base interactions energy: -226.580 where: short stacking energy: -118.727 Base-Backbone interact. energy: -0.587 local terms energy: -160.582878 where: bonds (distance) C4'-P energy: -30.697 bonds (distance) P-C4' energy: -41.105 flat angles C4'-P-C4' energy: -30.737 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -32.701 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: 7 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -224.745575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.745575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.745575 (E_RNA) where: Base-Base interactions energy: -94.944 where: short stacking energy: -76.572 Base-Backbone interact. energy: -0.983 local terms energy: -128.818031 where: bonds (distance) C4'-P energy: -29.940 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -34.715 flat angles P-C4'-P energy: -19.853 tors. eta vs tors. theta energy: 3.948 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: 1, replica: 2 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -796.334833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.334833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.334833 (E_RNA) where: Base-Base interactions energy: -542.483 where: short stacking energy: -229.230 Base-Backbone interact. energy: -1.677 local terms energy: -252.175692 where: bonds (distance) C4'-P energy: -46.704 bonds (distance) P-C4' energy: -51.808 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -39.572 tors. eta vs tors. theta energy: -67.435 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -822.325532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.325532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.325532 (E_RNA) where: Base-Base interactions energy: -560.509 where: short stacking energy: -246.778 Base-Backbone interact. energy: -0.094 local terms energy: -261.722004 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -43.659 flat angles C4'-P-C4' energy: -52.604 flat angles P-C4'-P energy: -40.599 tors. eta vs tors. theta energy: -77.366 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -716.452220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.452220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.452220 (E_RNA) where: Base-Base interactions energy: -490.042 where: short stacking energy: -216.840 Base-Backbone interact. energy: 0.643 local terms energy: -227.053496 where: bonds (distance) C4'-P energy: -40.650 bonds (distance) P-C4' energy: -43.707 flat angles C4'-P-C4' energy: -44.716 flat angles P-C4'-P energy: -37.491 tors. eta vs tors. theta energy: -60.489 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: 4, replica: 4 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -710.977621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.977621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.977621 (E_RNA) where: Base-Base interactions energy: -476.531 where: short stacking energy: -208.964 Base-Backbone interact. energy: 0.590 local terms energy: -235.036664 where: bonds (distance) C4'-P energy: -47.240 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -28.700 tors. eta vs tors. theta energy: -62.808 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: 5, replica: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -665.537366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.537366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.537366 (E_RNA) where: Base-Base interactions energy: -442.469 where: short stacking energy: -197.823 Base-Backbone interact. energy: 0.044 local terms energy: -223.112205 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -45.154 flat angles C4'-P-C4' energy: -49.267 flat angles P-C4'-P energy: -31.310 tors. eta vs tors. theta energy: -55.897 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: 6, replica: 3 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -660.017615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.017615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.017615 (E_RNA) where: Base-Base interactions energy: -444.466 where: short stacking energy: -178.783 Base-Backbone interact. energy: -2.544 local terms energy: -213.008091 where: bonds (distance) C4'-P energy: -50.223 bonds (distance) P-C4' energy: -40.848 flat angles C4'-P-C4' energy: -40.640 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -51.365 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: 7, replica: 8 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -457.297653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.297653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.297653 (E_RNA) where: Base-Base interactions energy: -311.056 where: short stacking energy: -136.797 Base-Backbone interact. energy: 1.285 local terms energy: -147.526384 where: bonds (distance) C4'-P energy: -28.956 bonds (distance) P-C4' energy: -38.870 flat angles C4'-P-C4' energy: -37.907 flat angles P-C4'-P energy: -18.898 tors. eta vs tors. theta energy: -22.896 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: 8, replica: 5 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -387.188541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.188541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.188541 (E_RNA) where: Base-Base interactions energy: -212.014 where: short stacking energy: -101.816 Base-Backbone interact. energy: -0.488 local terms energy: -174.686260 where: bonds (distance) C4'-P energy: -44.304 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -31.204 flat angles P-C4'-P energy: -26.580 tors. eta vs tors. theta energy: -25.820 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: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -287.704545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.704545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.704545 (E_RNA) where: Base-Base interactions energy: -155.077 where: short stacking energy: -89.294 Base-Backbone interact. energy: -0.401 local terms energy: -132.226383 where: bonds (distance) C4'-P energy: -31.836 bonds (distance) P-C4' energy: -42.178 flat angles C4'-P-C4' energy: -38.400 flat angles P-C4'-P energy: -15.864 tors. eta vs tors. theta energy: -3.949 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: 10, replica: 7 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -222.636889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.636889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.636889 (E_RNA) where: Base-Base interactions energy: -81.151 where: short stacking energy: -60.772 Base-Backbone interact. energy: -0.344 local terms energy: -141.141913 where: bonds (distance) C4'-P energy: -41.760 bonds (distance) P-C4' energy: -34.876 flat angles C4'-P-C4' energy: -38.759 flat angles P-C4'-P energy: -25.164 tors. eta vs tors. theta energy: -0.584 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: 1, replica: 6 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -825.853057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.853057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.853057 (E_RNA) where: Base-Base interactions energy: -566.178 where: short stacking energy: -236.326 Base-Backbone interact. energy: 0.245 local terms energy: -259.919216 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -50.521 flat angles C4'-P-C4' energy: -51.369 flat angles P-C4'-P energy: -42.174 tors. eta vs tors. theta energy: -76.082 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: 2, replica: 2 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -772.766672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.766672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.766672 (E_RNA) where: Base-Base interactions energy: -521.139 where: short stacking energy: -244.700 Base-Backbone interact. energy: -0.182 local terms energy: -251.445566 where: bonds (distance) C4'-P energy: -49.382 bonds (distance) P-C4' energy: -43.477 flat angles C4'-P-C4' energy: -50.847 flat angles P-C4'-P energy: -42.280 tors. eta vs tors. theta energy: -65.459 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: 4 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -727.860597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.860597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.860597 (E_RNA) where: Base-Base interactions energy: -491.003 where: short stacking energy: -218.552 Base-Backbone interact. energy: -1.221 local terms energy: -235.636704 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -44.167 flat angles C4'-P-C4' energy: -45.464 flat angles P-C4'-P energy: -34.352 tors. eta vs tors. theta energy: -68.609 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -713.656654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.656654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.656654 (E_RNA) where: Base-Base interactions energy: -479.441 where: short stacking energy: -213.941 Base-Backbone interact. energy: -0.588 local terms energy: -233.627380 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -48.906 flat angles C4'-P-C4' energy: -45.190 flat angles P-C4'-P energy: -33.699 tors. eta vs tors. theta energy: -66.198 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: 3 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -652.000986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.000986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.000986 (E_RNA) where: Base-Base interactions energy: -439.825 where: short stacking energy: -177.527 Base-Backbone interact. energy: 0.392 local terms energy: -212.567867 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -51.033 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -53.828 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: 9 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -632.707693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.707693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.707693 (E_RNA) where: Base-Base interactions energy: -415.044 where: short stacking energy: -188.711 Base-Backbone interact. energy: -0.534 local terms energy: -217.129532 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -40.647 flat angles C4'-P-C4' energy: -44.691 flat angles P-C4'-P energy: -36.544 tors. eta vs tors. theta energy: -52.601 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: 7, replica: 8 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -443.431441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.431441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.431441 (E_RNA) where: Base-Base interactions energy: -262.142 where: short stacking energy: -121.477 Base-Backbone interact. energy: -0.594 local terms energy: -180.695298 where: bonds (distance) C4'-P energy: -43.645 bonds (distance) P-C4' energy: -46.290 flat angles C4'-P-C4' energy: -34.669 flat angles P-C4'-P energy: -21.714 tors. eta vs tors. theta energy: -34.378 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: 5 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -415.416860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.416860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.416860 (E_RNA) where: Base-Base interactions energy: -249.619 where: short stacking energy: -120.700 Base-Backbone interact. energy: -1.467 local terms energy: -164.331243 where: bonds (distance) C4'-P energy: -32.537 bonds (distance) P-C4' energy: -44.834 flat angles C4'-P-C4' energy: -34.081 flat angles P-C4'-P energy: -32.456 tors. eta vs tors. theta energy: -20.424 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: 9, replica: 1 ===================================== Write number: 342 Temperature: 1.300000 Total energy: -292.204650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.204650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.204650 (E_RNA) where: Base-Base interactions energy: -150.239 where: short stacking energy: -82.792 Base-Backbone interact. energy: -0.452 local terms energy: -141.513256 where: bonds (distance) C4'-P energy: -37.049 bonds (distance) P-C4' energy: -40.746 flat angles C4'-P-C4' energy: -25.668 flat angles P-C4'-P energy: -18.698 tors. eta vs tors. theta energy: -19.352 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: 10, replica: 7 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -220.448945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.448945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.448945 (E_RNA) where: Base-Base interactions energy: -83.321 where: short stacking energy: -52.502 Base-Backbone interact. energy: -0.815 local terms energy: -136.312925 where: bonds (distance) C4'-P energy: -41.742 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -21.888 tors. eta vs tors. theta energy: 3.630 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: 1, replica: 6 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -826.678893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.678893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.678893 (E_RNA) where: Base-Base interactions energy: -567.169 where: short stacking energy: -233.742 Base-Backbone interact. energy: -0.249 local terms energy: -259.261454 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -45.546 flat angles C4'-P-C4' energy: -54.783 flat angles P-C4'-P energy: -40.730 tors. eta vs tors. theta energy: -73.380 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: 2, replica: 2 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -765.043561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.043561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.043561 (E_RNA) where: Base-Base interactions energy: -530.523 where: short stacking energy: -237.328 Base-Backbone interact. energy: -0.338 local terms energy: -234.182159 where: bonds (distance) C4'-P energy: -48.491 bonds (distance) P-C4' energy: -36.989 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -32.806 tors. eta vs tors. theta energy: -65.394 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: 3, replica: 4 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -736.540110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.540110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.540110 (E_RNA) where: Base-Base interactions energy: -499.470 where: short stacking energy: -220.470 Base-Backbone interact. energy: -1.285 local terms energy: -235.785982 where: bonds (distance) C4'-P energy: -40.250 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -45.393 flat angles P-C4'-P energy: -36.575 tors. eta vs tors. theta energy: -68.017 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: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -716.834914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.834914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.834914 (E_RNA) where: Base-Base interactions energy: -487.179 where: short stacking energy: -217.283 Base-Backbone interact. energy: -0.910 local terms energy: -228.746407 where: bonds (distance) C4'-P energy: -44.238 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -41.311 flat angles P-C4'-P energy: -35.781 tors. eta vs tors. theta energy: -65.346 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: 5, replica: 3 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -681.644010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.644010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.644010 (E_RNA) where: Base-Base interactions energy: -460.800 where: short stacking energy: -214.307 Base-Backbone interact. energy: -0.718 local terms energy: -220.126599 where: bonds (distance) C4'-P energy: -41.232 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -47.334 flat angles P-C4'-P energy: -24.355 tors. eta vs tors. theta energy: -66.730 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: 6, replica: 9 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -629.323457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.323457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.323457 (E_RNA) where: Base-Base interactions energy: -413.839 where: short stacking energy: -178.480 Base-Backbone interact. energy: -1.060 local terms energy: -214.424970 where: bonds (distance) C4'-P energy: -39.503 bonds (distance) P-C4' energy: -43.901 flat angles C4'-P-C4' energy: -38.612 flat angles P-C4'-P energy: -33.619 tors. eta vs tors. theta energy: -58.790 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: 7, replica: 8 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -472.611094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.611094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.611094 (E_RNA) where: Base-Base interactions energy: -291.036 where: short stacking energy: -148.549 Base-Backbone interact. energy: -1.075 local terms energy: -180.499964 where: bonds (distance) C4'-P energy: -32.805 bonds (distance) P-C4' energy: -45.105 flat angles C4'-P-C4' energy: -38.053 flat angles P-C4'-P energy: -25.329 tors. eta vs tors. theta energy: -39.209 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: 5 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -394.789672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.789672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.789672 (E_RNA) where: Base-Base interactions energy: -238.138 where: short stacking energy: -116.201 Base-Backbone interact. energy: 0.434 local terms energy: -157.085471 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -32.394 flat angles P-C4'-P energy: -19.211 tors. eta vs tors. theta energy: -23.079 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -291.382952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.382952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.382952 (E_RNA) where: Base-Base interactions energy: -157.749 where: short stacking energy: -100.420 Base-Backbone interact. energy: -1.096 local terms energy: -132.537837 where: bonds (distance) C4'-P energy: -30.338 bonds (distance) P-C4' energy: -37.366 flat angles C4'-P-C4' energy: -34.610 flat angles P-C4'-P energy: -25.821 tors. eta vs tors. theta energy: -4.403 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: 7 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -189.202926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.202926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.202926 (E_RNA) where: Base-Base interactions energy: -56.461 where: short stacking energy: -53.726 Base-Backbone interact. energy: -0.735 local terms energy: -132.006736 where: bonds (distance) C4'-P energy: -37.143 bonds (distance) P-C4' energy: -48.800 flat angles C4'-P-C4' energy: -37.594 flat angles P-C4'-P energy: -19.960 tors. eta vs tors. theta energy: 11.490 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: 6 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -818.263331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.263331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.263331 (E_RNA) where: Base-Base interactions energy: -566.063 where: short stacking energy: -254.654 Base-Backbone interact. energy: -0.180 local terms energy: -252.019974 where: bonds (distance) C4'-P energy: -46.669 bonds (distance) P-C4' energy: -42.229 flat angles C4'-P-C4' energy: -54.689 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -75.271 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: 2, replica: 2 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -779.348820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.348820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.348820 (E_RNA) where: Base-Base interactions energy: -530.766 where: short stacking energy: -238.227 Base-Backbone interact. energy: -0.375 local terms energy: -248.207694 where: bonds (distance) C4'-P energy: -45.506 bonds (distance) P-C4' energy: -47.447 flat angles C4'-P-C4' energy: -50.893 flat angles P-C4'-P energy: -30.795 tors. eta vs tors. theta energy: -73.567 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: 3, replica: 4 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -728.650674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.650674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.650674 (E_RNA) where: Base-Base interactions energy: -492.315 where: short stacking energy: -209.215 Base-Backbone interact. energy: -1.364 local terms energy: -234.971739 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -34.863 tors. eta vs tors. theta energy: -60.971 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: 344 Temperature: 1.050000 Total energy: -695.912047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.912047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.912047 (E_RNA) where: Base-Base interactions energy: -469.065 where: short stacking energy: -194.804 Base-Backbone interact. energy: 0.840 local terms energy: -227.686170 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -45.751 flat angles C4'-P-C4' energy: -49.053 flat angles P-C4'-P energy: -32.266 tors. eta vs tors. theta energy: -60.602 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: 5, replica: 3 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -721.246731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.246731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.246731 (E_RNA) where: Base-Base interactions energy: -498.227 where: short stacking energy: -209.500 Base-Backbone interact. energy: -0.177 local terms energy: -222.842659 where: bonds (distance) C4'-P energy: -43.664 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -48.760 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -59.377 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -607.354963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.354963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.354963 (E_RNA) where: Base-Base interactions energy: -413.227 where: short stacking energy: -186.459 Base-Backbone interact. energy: -1.392 local terms energy: -192.736546 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -46.069 flat angles C4'-P-C4' energy: -43.998 flat angles P-C4'-P energy: -24.594 tors. eta vs tors. theta energy: -43.637 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: 8 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -490.645301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.645301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.645301 (E_RNA) where: Base-Base interactions energy: -298.049 where: short stacking energy: -157.685 Base-Backbone interact. energy: -0.754 local terms energy: -191.842564 where: bonds (distance) C4'-P energy: -44.463 bonds (distance) P-C4' energy: -42.470 flat angles C4'-P-C4' energy: -38.482 flat angles P-C4'-P energy: -30.196 tors. eta vs tors. theta energy: -36.232 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: 8, replica: 5 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -415.745055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.745055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.745055 (E_RNA) where: Base-Base interactions energy: -250.576 where: short stacking energy: -122.052 Base-Backbone interact. energy: -2.846 local terms energy: -162.323225 where: bonds (distance) C4'-P energy: -46.284 bonds (distance) P-C4' energy: -44.722 flat angles C4'-P-C4' energy: -33.682 flat angles P-C4'-P energy: -23.979 tors. eta vs tors. theta energy: -13.656 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -295.595548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.595548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.595548 (E_RNA) where: Base-Base interactions energy: -157.189 where: short stacking energy: -96.760 Base-Backbone interact. energy: 0.986 local terms energy: -139.392112 where: bonds (distance) C4'-P energy: -33.340 bonds (distance) P-C4' energy: -36.498 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -23.201 tors. eta vs tors. theta energy: -11.800 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: 10, replica: 7 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -204.968753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.968753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.968753 (E_RNA) where: Base-Base interactions energy: -70.750 where: short stacking energy: -68.257 Base-Backbone interact. energy: -1.320 local terms energy: -132.899285 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -45.456 flat angles C4'-P-C4' energy: -31.646 flat angles P-C4'-P energy: -20.659 tors. eta vs tors. theta energy: 2.806 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: 1, replica: 6 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -821.642737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.642737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.642737 (E_RNA) where: Base-Base interactions energy: -587.892 where: short stacking energy: -246.657 Base-Backbone interact. energy: 1.382 local terms energy: -235.132905 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -35.559 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -75.720 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: 2, replica: 4 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -772.258819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.258819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.258819 (E_RNA) where: Base-Base interactions energy: -521.949 where: short stacking energy: -216.851 Base-Backbone interact. energy: -0.807 local terms energy: -249.502910 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -49.390 flat angles C4'-P-C4' energy: -52.346 flat angles P-C4'-P energy: -36.698 tors. eta vs tors. theta energy: -68.454 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: 3, replica: 2 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -747.220153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.220153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.220153 (E_RNA) where: Base-Base interactions energy: -511.035 where: short stacking energy: -226.479 Base-Backbone interact. energy: -0.397 local terms energy: -235.788610 where: bonds (distance) C4'-P energy: -43.433 bonds (distance) P-C4' energy: -47.012 flat angles C4'-P-C4' energy: -50.773 flat angles P-C4'-P energy: -30.361 tors. eta vs tors. theta energy: -64.210 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: 4, replica: 3 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -707.394014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.394014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.394014 (E_RNA) where: Base-Base interactions energy: -497.187 where: short stacking energy: -209.927 Base-Backbone interact. energy: -0.510 local terms energy: -209.697488 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -24.788 tors. eta vs tors. theta energy: -59.024 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: 345 Temperature: 1.100000 Total energy: -704.273554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.273554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.273554 (E_RNA) where: Base-Base interactions energy: -489.284 where: short stacking energy: -210.223 Base-Backbone interact. energy: -1.214 local terms energy: -213.776273 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -35.738 flat angles C4'-P-C4' energy: -44.610 flat angles P-C4'-P energy: -25.710 tors. eta vs tors. theta energy: -66.208 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: 6, replica: 8 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -527.961140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.961140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.961140 (E_RNA) where: Base-Base interactions energy: -337.590 where: short stacking energy: -156.094 Base-Backbone interact. energy: -0.093 local terms energy: -190.277843 where: bonds (distance) C4'-P energy: -42.946 bonds (distance) P-C4' energy: -42.383 flat angles C4'-P-C4' energy: -39.214 flat angles P-C4'-P energy: -23.059 tors. eta vs tors. theta energy: -42.676 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: 9 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -580.368941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.368941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.368941 (E_RNA) where: Base-Base interactions energy: -390.246 where: short stacking energy: -165.807 Base-Backbone interact. energy: -0.292 local terms energy: -189.830446 where: bonds (distance) C4'-P energy: -40.281 bonds (distance) P-C4' energy: -36.456 flat angles C4'-P-C4' energy: -41.273 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -43.622 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: 8, replica: 5 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -440.712894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.712894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.712894 (E_RNA) where: Base-Base interactions energy: -264.308 where: short stacking energy: -128.780 Base-Backbone interact. energy: -0.947 local terms energy: -175.457501 where: bonds (distance) C4'-P energy: -43.398 bonds (distance) P-C4' energy: -37.064 flat angles C4'-P-C4' energy: -46.237 flat angles P-C4'-P energy: -25.265 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -299.619213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.619213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.619213 (E_RNA) where: Base-Base interactions energy: -147.575 where: short stacking energy: -87.474 Base-Backbone interact. energy: -1.496 local terms energy: -150.548779 where: bonds (distance) C4'-P energy: -38.651 bonds (distance) P-C4' energy: -34.401 flat angles C4'-P-C4' energy: -30.993 flat angles P-C4'-P energy: -34.810 tors. eta vs tors. theta energy: -11.693 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: 7 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -194.226333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.226333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.226333 (E_RNA) where: Base-Base interactions energy: -63.835 where: short stacking energy: -62.479 Base-Backbone interact. energy: 2.275 local terms energy: -132.666848 where: bonds (distance) C4'-P energy: -35.515 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -28.809 flat angles P-C4'-P energy: -24.319 tors. eta vs tors. theta energy: -1.076 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: 1, replica: 6 ===================================== Write number: 346 Temperature: 0.900000 Total energy: -830.107617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.107617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.107617 (E_RNA) where: Base-Base interactions energy: -573.829 where: short stacking energy: -257.709 Base-Backbone interact. energy: -0.531 local terms energy: -255.747519 where: bonds (distance) C4'-P energy: -45.445 bonds (distance) P-C4' energy: -45.741 flat angles C4'-P-C4' energy: -51.164 flat angles P-C4'-P energy: -37.145 tors. eta vs tors. theta energy: -76.253 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: 2, replica: 4 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -753.917334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.917334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.917334 (E_RNA) where: Base-Base interactions energy: -526.280 where: short stacking energy: -237.244 Base-Backbone interact. energy: -0.088 local terms energy: -227.549568 where: bonds (distance) C4'-P energy: -40.949 bonds (distance) P-C4' energy: -36.794 flat angles C4'-P-C4' energy: -42.652 flat angles P-C4'-P energy: -33.040 tors. eta vs tors. theta energy: -74.115 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: 2 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -761.387056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.387056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.387056 (E_RNA) where: Base-Base interactions energy: -527.858 where: short stacking energy: -232.615 Base-Backbone interact. energy: -0.205 local terms energy: -233.323428 where: bonds (distance) C4'-P energy: -35.139 bonds (distance) P-C4' energy: -55.075 flat angles C4'-P-C4' energy: -47.175 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -69.919 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: 4, replica: 3 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -680.499019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.499019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.499019 (E_RNA) where: Base-Base interactions energy: -463.490 where: short stacking energy: -190.455 Base-Backbone interact. energy: -1.423 local terms energy: -215.586143 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -45.212 flat angles C4'-P-C4' energy: -46.089 flat angles P-C4'-P energy: -27.465 tors. eta vs tors. theta energy: -55.534 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: 5, replica: 10 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -645.387345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.387345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.387345 (E_RNA) where: Base-Base interactions energy: -426.464 where: short stacking energy: -196.849 Base-Backbone interact. energy: -0.601 local terms energy: -218.321992 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -43.006 flat angles C4'-P-C4' energy: -44.996 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -65.024 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: 6, replica: 8 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -485.496374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.496374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.496374 (E_RNA) where: Base-Base interactions energy: -284.554 where: short stacking energy: -141.971 Base-Backbone interact. energy: -0.160 local terms energy: -200.783177 where: bonds (distance) C4'-P energy: -36.429 bonds (distance) P-C4' energy: -43.577 flat angles C4'-P-C4' energy: -51.995 flat angles P-C4'-P energy: -32.155 tors. eta vs tors. theta energy: -36.626 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: 9 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -575.681348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.681348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.681348 (E_RNA) where: Base-Base interactions energy: -399.744 where: short stacking energy: -154.987 Base-Backbone interact. energy: 0.076 local terms energy: -176.013156 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -29.306 flat angles C4'-P-C4' energy: -45.043 flat angles P-C4'-P energy: -22.673 tors. eta vs tors. theta energy: -39.634 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: 5 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -443.009739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.009739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.009739 (E_RNA) where: Base-Base interactions energy: -296.350 where: short stacking energy: -128.142 Base-Backbone interact. energy: 1.447 local terms energy: -148.107133 where: bonds (distance) C4'-P energy: -44.852 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -29.631 flat angles P-C4'-P energy: -17.204 tors. eta vs tors. theta energy: -13.608 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: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -311.103284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.103284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.103284 (E_RNA) where: Base-Base interactions energy: -149.919 where: short stacking energy: -84.059 Base-Backbone interact. energy: -0.677 local terms energy: -160.506630 where: bonds (distance) C4'-P energy: -39.420 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -12.390 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: 10, replica: 7 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -196.370832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.370832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.370832 (E_RNA) where: Base-Base interactions energy: -95.875 where: short stacking energy: -62.381 Base-Backbone interact. energy: -1.054 local terms energy: -99.442232 where: bonds (distance) C4'-P energy: -32.754 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -25.939 flat angles P-C4'-P energy: -13.313 tors. eta vs tors. theta energy: 6.976 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: 1, replica: 6 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -822.440015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.440015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.440015 (E_RNA) where: Base-Base interactions energy: -571.468 where: short stacking energy: -246.215 Base-Backbone interact. energy: -0.757 local terms energy: -250.215478 where: bonds (distance) C4'-P energy: -37.137 bonds (distance) P-C4' energy: -48.663 flat angles C4'-P-C4' energy: -51.392 flat angles P-C4'-P energy: -42.007 tors. eta vs tors. theta energy: -71.017 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: 2, replica: 2 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -756.246147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.246147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.246147 (E_RNA) where: Base-Base interactions energy: -525.728 where: short stacking energy: -229.186 Base-Backbone interact. energy: 0.469 local terms energy: -230.986916 where: bonds (distance) C4'-P energy: -40.047 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -49.437 flat angles P-C4'-P energy: -33.186 tors. eta vs tors. theta energy: -66.601 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: 3, replica: 4 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -740.458007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.458007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.458007 (E_RNA) where: Base-Base interactions energy: -509.767 where: short stacking energy: -224.082 Base-Backbone interact. energy: -0.111 local terms energy: -230.580309 where: bonds (distance) C4'-P energy: -36.597 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -46.577 flat angles P-C4'-P energy: -36.031 tors. eta vs tors. theta energy: -67.353 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: 4, replica: 3 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -716.933939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.933939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.933939 (E_RNA) where: Base-Base interactions energy: -492.322 where: short stacking energy: -202.495 Base-Backbone interact. energy: 1.217 local terms energy: -225.829100 where: bonds (distance) C4'-P energy: -46.357 bonds (distance) P-C4' energy: -46.560 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -34.450 tors. eta vs tors. theta energy: -54.646 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: 347 Temperature: 1.100000 Total energy: -616.133268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.133268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.133268 (E_RNA) where: Base-Base interactions energy: -411.168 where: short stacking energy: -179.029 Base-Backbone interact. energy: 2.253 local terms energy: -207.217907 where: bonds (distance) C4'-P energy: -39.697 bonds (distance) P-C4' energy: -45.802 flat angles C4'-P-C4' energy: -43.197 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -50.041 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: 6, replica: 9 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -605.796235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.796235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.796235 (E_RNA) where: Base-Base interactions energy: -401.647 where: short stacking energy: -175.844 Base-Backbone interact. energy: -0.872 local terms energy: -203.277710 where: bonds (distance) C4'-P energy: -35.233 bonds (distance) P-C4' energy: -46.361 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -45.620 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: 8 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -474.613265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.613265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.613265 (E_RNA) where: Base-Base interactions energy: -315.274 where: short stacking energy: -129.339 Base-Backbone interact. energy: 1.418 local terms energy: -160.757686 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -42.871 flat angles C4'-P-C4' energy: -36.267 flat angles P-C4'-P energy: -18.660 tors. eta vs tors. theta energy: -25.389 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: 5 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -455.812787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.812787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.812787 (E_RNA) where: Base-Base interactions energy: -295.932 where: short stacking energy: -131.048 Base-Backbone interact. energy: -1.564 local terms energy: -158.316368 where: bonds (distance) C4'-P energy: -29.460 bonds (distance) P-C4' energy: -37.965 flat angles C4'-P-C4' energy: -37.181 flat angles P-C4'-P energy: -27.194 tors. eta vs tors. theta energy: -26.516 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: 9, replica: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -326.831034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.831034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.831034 (E_RNA) where: Base-Base interactions energy: -193.298 where: short stacking energy: -96.824 Base-Backbone interact. energy: 1.375 local terms energy: -134.907764 where: bonds (distance) C4'-P energy: -25.270 bonds (distance) P-C4' energy: -40.750 flat angles C4'-P-C4' energy: -32.820 flat angles P-C4'-P energy: -26.207 tors. eta vs tors. theta energy: -9.861 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: 347 Temperature: 1.350000 Total energy: -198.144053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.144053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.144053 (E_RNA) where: Base-Base interactions energy: -66.199 where: short stacking energy: -59.058 Base-Backbone interact. energy: -0.912 local terms energy: -131.033011 where: bonds (distance) C4'-P energy: -30.142 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: 5.093 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: 1, replica: 6 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -828.395429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -828.395429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -828.395429 (E_RNA) where: Base-Base interactions energy: -581.874 where: short stacking energy: -251.242 Base-Backbone interact. energy: -0.473 local terms energy: -246.048965 where: bonds (distance) C4'-P energy: -43.544 bonds (distance) P-C4' energy: -47.559 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -78.805 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: 2, replica: 2 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -759.258110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.258110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.258110 (E_RNA) where: Base-Base interactions energy: -516.823 where: short stacking energy: -226.669 Base-Backbone interact. energy: -0.654 local terms energy: -241.781476 where: bonds (distance) C4'-P energy: -44.729 bonds (distance) P-C4' energy: -48.443 flat angles C4'-P-C4' energy: -47.352 flat angles P-C4'-P energy: -36.076 tors. eta vs tors. theta energy: -65.181 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: 348 Temperature: 1.000000 Total energy: -741.835653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.835653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.835653 (E_RNA) where: Base-Base interactions energy: -519.747 where: short stacking energy: -226.100 Base-Backbone interact. energy: -0.262 local terms energy: -221.826417 where: bonds (distance) C4'-P energy: -44.818 bonds (distance) P-C4' energy: -43.795 flat angles C4'-P-C4' energy: -40.842 flat angles P-C4'-P energy: -28.367 tors. eta vs tors. theta energy: -64.005 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: 4 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -713.655162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.655162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.655162 (E_RNA) where: Base-Base interactions energy: -489.564 where: short stacking energy: -213.350 Base-Backbone interact. energy: -0.254 local terms energy: -223.837361 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -47.637 flat angles C4'-P-C4' energy: -35.360 flat angles P-C4'-P energy: -33.806 tors. eta vs tors. theta energy: -66.077 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: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -618.234842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.234842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.234842 (E_RNA) where: Base-Base interactions energy: -422.031 where: short stacking energy: -188.192 Base-Backbone interact. energy: 3.717 local terms energy: -199.920728 where: bonds (distance) C4'-P energy: -38.345 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -18.093 tors. eta vs tors. theta energy: -51.102 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: 348 Temperature: 1.150000 Total energy: -675.734493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.734493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.734493 (E_RNA) where: Base-Base interactions energy: -455.441 where: short stacking energy: -186.166 Base-Backbone interact. energy: -0.310 local terms energy: -219.983152 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -43.826 flat angles P-C4'-P energy: -30.452 tors. eta vs tors. theta energy: -62.601 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: 7, replica: 8 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -493.394329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.394329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.394329 (E_RNA) where: Base-Base interactions energy: -303.497 where: short stacking energy: -142.470 Base-Backbone interact. energy: -1.583 local terms energy: -188.314562 where: bonds (distance) C4'-P energy: -46.812 bonds (distance) P-C4' energy: -41.278 flat angles C4'-P-C4' energy: -38.368 flat angles P-C4'-P energy: -26.233 tors. eta vs tors. theta energy: -35.623 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: 8, replica: 5 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -416.380752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.380752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.380752 (E_RNA) where: Base-Base interactions energy: -259.713 where: short stacking energy: -121.036 Base-Backbone interact. energy: 1.435 local terms energy: -158.102621 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -40.844 flat angles C4'-P-C4' energy: -32.307 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -21.638 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: 9, replica: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -319.378777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.378777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.378777 (E_RNA) where: Base-Base interactions energy: -174.715 where: short stacking energy: -99.349 Base-Backbone interact. energy: -1.145 local terms energy: -143.519042 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -40.936 flat angles C4'-P-C4' energy: -27.412 flat angles P-C4'-P energy: -25.022 tors. eta vs tors. theta energy: -14.733 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: 10, replica: 7 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -210.406634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.406634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.406634 (E_RNA) where: Base-Base interactions energy: -91.933 where: short stacking energy: -60.397 Base-Backbone interact. energy: -3.862 local terms energy: -114.611314 where: bonds (distance) C4'-P energy: -35.728 bonds (distance) P-C4' energy: -35.272 flat angles C4'-P-C4' energy: -36.369 flat angles P-C4'-P energy: -13.406 tors. eta vs tors. theta energy: 6.164 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: 1, replica: 6 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -812.187292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.187292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.187292 (E_RNA) where: Base-Base interactions energy: -560.392 where: short stacking energy: -244.577 Base-Backbone interact. energy: -0.467 local terms energy: -251.328892 where: bonds (distance) C4'-P energy: -47.548 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -50.687 flat angles P-C4'-P energy: -40.404 tors. eta vs tors. theta energy: -74.752 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: 2, replica: 2 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -770.446714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.446714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.446714 (E_RNA) where: Base-Base interactions energy: -529.443 where: short stacking energy: -240.425 Base-Backbone interact. energy: -0.373 local terms energy: -240.630471 where: bonds (distance) C4'-P energy: -43.194 bonds (distance) P-C4' energy: -48.446 flat angles C4'-P-C4' energy: -46.776 flat angles P-C4'-P energy: -30.351 tors. eta vs tors. theta energy: -71.863 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: 3, replica: 3 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -708.199618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.199618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.199618 (E_RNA) where: Base-Base interactions energy: -507.777 where: short stacking energy: -204.446 Base-Backbone interact. energy: 2.731 local terms energy: -203.154023 where: bonds (distance) C4'-P energy: -42.695 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -44.403 flat angles P-C4'-P energy: -20.294 tors. eta vs tors. theta energy: -52.925 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: 4 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -724.421163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.421163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.421163 (E_RNA) where: Base-Base interactions energy: -499.566 where: short stacking energy: -206.863 Base-Backbone interact. energy: -0.864 local terms energy: -223.991333 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -38.973 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -29.714 tors. eta vs tors. theta energy: -65.597 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: 5, replica: 9 ===================================== Write number: 349 Temperature: 1.100000 Total energy: -652.683260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.683260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.683260 (E_RNA) where: Base-Base interactions energy: -433.444 where: short stacking energy: -186.836 Base-Backbone interact. energy: -2.496 local terms energy: -216.742928 where: bonds (distance) C4'-P energy: -47.744 bonds (distance) P-C4' energy: -47.960 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -49.307 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: 6, replica: 10 ===================================== Write number: 349 Temperature: 1.150000 Total energy: -670.247087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.247087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.247087 (E_RNA) where: Base-Base interactions energy: -464.121 where: short stacking energy: -187.282 Base-Backbone interact. energy: -0.498 local terms energy: -205.627304 where: bonds (distance) C4'-P energy: -40.237 bonds (distance) P-C4' energy: -36.719 flat angles C4'-P-C4' energy: -45.979 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -48.815 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: 7, replica: 8 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -497.914720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.914720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.914720 (E_RNA) where: Base-Base interactions energy: -316.492 where: short stacking energy: -147.314 Base-Backbone interact. energy: -0.849 local terms energy: -180.573524 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -46.686 flat angles C4'-P-C4' energy: -38.833 flat angles P-C4'-P energy: -24.084 tors. eta vs tors. theta energy: -30.589 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: 5 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -409.376012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.376012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.376012 (E_RNA) where: Base-Base interactions energy: -251.182 where: short stacking energy: -108.690 Base-Backbone interact. energy: 0.393 local terms energy: -158.586777 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -46.507 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -22.808 tors. eta vs tors. theta energy: -14.116 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: 349 Temperature: 1.300000 Total energy: -276.783056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.783056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.783056 (E_RNA) where: Base-Base interactions energy: -135.514 where: short stacking energy: -82.136 Base-Backbone interact. energy: -0.021 local terms energy: -141.247848 where: bonds (distance) C4'-P energy: -39.435 bonds (distance) P-C4' energy: -34.772 flat angles C4'-P-C4' energy: -33.920 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -4.549 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: 10, replica: 7 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -193.529596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.529596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.529596 (E_RNA) where: Base-Base interactions energy: -67.747 where: short stacking energy: -65.674 Base-Backbone interact. energy: -1.030 local terms energy: -124.753197 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -38.168 flat angles C4'-P-C4' energy: -31.349 flat angles P-C4'-P energy: -20.367 tors. eta vs tors. theta energy: 2.148 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: 2 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -780.991878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.991878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.991878 (E_RNA) where: Base-Base interactions energy: -535.544 where: short stacking energy: -230.756 Base-Backbone interact. energy: -1.001 local terms energy: -244.446762 where: bonds (distance) C4'-P energy: -45.595 bonds (distance) P-C4' energy: -51.360 flat angles C4'-P-C4' energy: -49.402 flat angles P-C4'-P energy: -31.949 tors. eta vs tors. theta energy: -66.141 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: 2, replica: 6 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -810.296028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.296028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.296028 (E_RNA) where: Base-Base interactions energy: -552.901 where: short stacking energy: -243.025 Base-Backbone interact. energy: -1.249 local terms energy: -256.146450 where: bonds (distance) C4'-P energy: -46.691 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -51.627 flat angles P-C4'-P energy: -36.125 tors. eta vs tors. theta energy: -79.099 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: 4 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -752.396587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.396587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.396587 (E_RNA) where: Base-Base interactions energy: -507.188 where: short stacking energy: -221.842 Base-Backbone interact. energy: -0.552 local terms energy: -244.656323 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -55.500 flat angles P-C4'-P energy: -28.371 tors. eta vs tors. theta energy: -71.091 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: 4, replica: 3 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -716.992863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.992863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.992863 (E_RNA) where: Base-Base interactions energy: -480.964 where: short stacking energy: -194.432 Base-Backbone interact. energy: -3.996 local terms energy: -232.033001 where: bonds (distance) C4'-P energy: -40.221 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -31.361 tors. eta vs tors. theta energy: -64.647 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: 5, replica: 9 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -638.550445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.550445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.550445 (E_RNA) where: Base-Base interactions energy: -433.231 where: short stacking energy: -173.227 Base-Backbone interact. energy: 0.136 local terms energy: -205.455087 where: bonds (distance) C4'-P energy: -31.110 bonds (distance) P-C4' energy: -47.767 flat angles C4'-P-C4' energy: -46.249 flat angles P-C4'-P energy: -31.133 tors. eta vs tors. theta energy: -49.197 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: 10 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -670.048020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.048020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.048020 (E_RNA) where: Base-Base interactions energy: -441.948 where: short stacking energy: -204.865 Base-Backbone interact. energy: 0.004 local terms energy: -228.104137 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -37.501 flat angles C4'-P-C4' energy: -47.132 flat angles P-C4'-P energy: -36.363 tors. eta vs tors. theta energy: -65.410 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: 7, replica: 8 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -487.202965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.202965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.202965 (E_RNA) where: Base-Base interactions energy: -296.179 where: short stacking energy: -142.215 Base-Backbone interact. energy: -0.733 local terms energy: -190.290936 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -50.190 flat angles C4'-P-C4' energy: -36.841 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -31.127 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: 5 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -415.210696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.210696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.210696 (E_RNA) where: Base-Base interactions energy: -262.664 where: short stacking energy: -126.589 Base-Backbone interact. energy: -1.326 local terms energy: -151.220910 where: bonds (distance) C4'-P energy: -19.814 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -26.038 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: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -307.410290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.410290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.410290 (E_RNA) where: Base-Base interactions energy: -149.991 where: short stacking energy: -87.766 Base-Backbone interact. energy: -0.773 local terms energy: -156.645935 where: bonds (distance) C4'-P energy: -38.491 bonds (distance) P-C4' energy: -53.606 flat angles C4'-P-C4' energy: -36.063 flat angles P-C4'-P energy: -20.326 tors. eta vs tors. theta energy: -8.161 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: 10, replica: 7 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -218.567596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.567596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.567596 (E_RNA) where: Base-Base interactions energy: -97.493 where: short stacking energy: -82.441 Base-Backbone interact. energy: 1.211 local terms energy: -122.285554 where: bonds (distance) C4'-P energy: -33.146 bonds (distance) P-C4' energy: -48.418 flat angles C4'-P-C4' energy: -21.526 flat angles P-C4'-P energy: -18.868 tors. eta vs tors. theta energy: -0.329 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: 2 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -774.541441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.541441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.541441 (E_RNA) where: Base-Base interactions energy: -537.783 where: short stacking energy: -245.843 Base-Backbone interact. energy: -0.446 local terms energy: -236.312066 where: bonds (distance) C4'-P energy: -39.277 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -51.888 flat angles P-C4'-P energy: -33.417 tors. eta vs tors. theta energy: -73.635 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: 2, replica: 6 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -805.777384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.777384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.777384 (E_RNA) where: Base-Base interactions energy: -554.101 where: short stacking energy: -248.092 Base-Backbone interact. energy: -1.132 local terms energy: -250.544111 where: bonds (distance) C4'-P energy: -45.741 bonds (distance) P-C4' energy: -44.871 flat angles C4'-P-C4' energy: -50.492 flat angles P-C4'-P energy: -39.326 tors. eta vs tors. theta energy: -70.114 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: 3, replica: 4 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -753.670924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.670924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.670924 (E_RNA) where: Base-Base interactions energy: -526.556 where: short stacking energy: -222.987 Base-Backbone interact. energy: -0.754 local terms energy: -226.360483 where: bonds (distance) C4'-P energy: -41.911 bonds (distance) P-C4' energy: -34.910 flat angles C4'-P-C4' energy: -53.802 flat angles P-C4'-P energy: -24.818 tors. eta vs tors. theta energy: -70.920 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: 4, replica: 3 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -723.197199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.197199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.197199 (E_RNA) where: Base-Base interactions energy: -513.096 where: short stacking energy: -213.738 Base-Backbone interact. energy: -1.654 local terms energy: -208.447327 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -33.245 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -32.403 tors. eta vs tors. theta energy: -53.126 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: 9 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -630.076753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.076753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.076753 (E_RNA) where: Base-Base interactions energy: -437.573 where: short stacking energy: -177.900 Base-Backbone interact. energy: -1.246 local terms energy: -191.257151 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -42.131 flat angles C4'-P-C4' energy: -37.464 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -46.951 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: 351 Temperature: 1.150000 Total energy: -635.123328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.123328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.123328 (E_RNA) where: Base-Base interactions energy: -430.983 where: short stacking energy: -197.529 Base-Backbone interact. energy: -0.132 local terms energy: -204.008395 where: bonds (distance) C4'-P energy: -38.994 bonds (distance) P-C4' energy: -46.277 flat angles C4'-P-C4' energy: -29.627 flat angles P-C4'-P energy: -28.658 tors. eta vs tors. theta energy: -60.454 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: 8 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -502.175539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.175539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.175539 (E_RNA) where: Base-Base interactions energy: -327.184 where: short stacking energy: -153.090 Base-Backbone interact. energy: -1.488 local terms energy: -173.503981 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -32.393 flat angles C4'-P-C4' energy: -49.323 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -36.280 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: 5 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -408.344242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.344242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.344242 (E_RNA) where: Base-Base interactions energy: -248.167 where: short stacking energy: -121.072 Base-Backbone interact. energy: -0.455 local terms energy: -159.722312 where: bonds (distance) C4'-P energy: -31.791 bonds (distance) P-C4' energy: -46.689 flat angles C4'-P-C4' energy: -43.726 flat angles P-C4'-P energy: -11.209 tors. eta vs tors. theta energy: -26.307 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: 351 Temperature: 1.300000 Total energy: -320.571021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.571021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.571021 (E_RNA) where: Base-Base interactions energy: -181.921 where: short stacking energy: -77.786 Base-Backbone interact. energy: -0.668 local terms energy: -137.981421 where: bonds (distance) C4'-P energy: -41.171 bonds (distance) P-C4' energy: -31.751 flat angles C4'-P-C4' energy: -40.311 flat angles P-C4'-P energy: -18.278 tors. eta vs tors. theta energy: -6.471 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: 7 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -197.033650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.033650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.033650 (E_RNA) where: Base-Base interactions energy: -66.019 where: short stacking energy: -41.837 Base-Backbone interact. energy: -2.158 local terms energy: -128.857094 where: bonds (distance) C4'-P energy: -37.831 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -37.776 flat angles P-C4'-P energy: -27.761 tors. eta vs tors. theta energy: 14.020 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: 6 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -821.886294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.886294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.886294 (E_RNA) where: Base-Base interactions energy: -566.240 where: short stacking energy: -239.635 Base-Backbone interact. energy: -0.269 local terms energy: -255.377712 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -50.756 flat angles P-C4'-P energy: -39.900 tors. eta vs tors. theta energy: -76.784 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: 2, replica: 2 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -780.174093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.174093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.174093 (E_RNA) where: Base-Base interactions energy: -539.656 where: short stacking energy: -233.531 Base-Backbone interact. energy: -1.312 local terms energy: -239.206188 where: bonds (distance) C4'-P energy: -36.230 bonds (distance) P-C4' energy: -49.545 flat angles C4'-P-C4' energy: -56.061 flat angles P-C4'-P energy: -26.785 tors. eta vs tors. theta energy: -70.585 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: 3, replica: 3 ===================================== Write number: 352 Temperature: 1.000000 Total energy: -736.354845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.354845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.354845 (E_RNA) where: Base-Base interactions energy: -517.380 where: short stacking energy: -201.531 Base-Backbone interact. energy: -1.649 local terms energy: -217.325992 where: bonds (distance) C4'-P energy: -42.388 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -43.409 flat angles P-C4'-P energy: -33.849 tors. eta vs tors. theta energy: -56.015 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -738.835286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.835286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.835286 (E_RNA) where: Base-Base interactions energy: -496.853 where: short stacking energy: -209.615 Base-Backbone interact. energy: -1.626 local terms energy: -240.356181 where: bonds (distance) C4'-P energy: -34.256 bonds (distance) P-C4' energy: -49.977 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -66.493 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: 352 Temperature: 1.100000 Total energy: -668.171568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.171568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.171568 (E_RNA) where: Base-Base interactions energy: -433.749 where: short stacking energy: -197.647 Base-Backbone interact. energy: -0.130 local terms energy: -234.292707 where: bonds (distance) C4'-P energy: -44.896 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -49.700 flat angles P-C4'-P energy: -34.003 tors. eta vs tors. theta energy: -59.667 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -627.826931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.826931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.826931 (E_RNA) where: Base-Base interactions energy: -426.974 where: short stacking energy: -183.835 Base-Backbone interact. energy: -0.374 local terms energy: -200.478736 where: bonds (distance) C4'-P energy: -47.371 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -37.835 flat angles P-C4'-P energy: -25.616 tors. eta vs tors. theta energy: -47.311 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: 7, replica: 8 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -509.213476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.213476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.213476 (E_RNA) where: Base-Base interactions energy: -324.164 where: short stacking energy: -134.856 Base-Backbone interact. energy: 0.086 local terms energy: -185.135458 where: bonds (distance) C4'-P energy: -43.550 bonds (distance) P-C4' energy: -48.645 flat angles C4'-P-C4' energy: -42.811 flat angles P-C4'-P energy: -18.162 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: 8, replica: 5 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -421.104876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.104876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.104876 (E_RNA) where: Base-Base interactions energy: -248.862 where: short stacking energy: -129.006 Base-Backbone interact. energy: -0.619 local terms energy: -171.624313 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -36.757 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -25.134 tors. eta vs tors. theta energy: -27.112 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: 9, replica: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -408.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.046301 (E_RNA) where: Base-Base interactions energy: -234.680 where: short stacking energy: -117.616 Base-Backbone interact. energy: -1.438 local terms energy: -171.928341 where: bonds (distance) C4'-P energy: -36.939 bonds (distance) P-C4' energy: -40.591 flat angles C4'-P-C4' energy: -44.110 flat angles P-C4'-P energy: -26.979 tors. eta vs tors. theta energy: -23.309 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: 7 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -213.331872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.331872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.331872 (E_RNA) where: Base-Base interactions energy: -74.885 where: short stacking energy: -72.638 Base-Backbone interact. energy: 3.322 local terms energy: -141.768515 where: bonds (distance) C4'-P energy: -31.358 bonds (distance) P-C4' energy: -43.143 flat angles C4'-P-C4' energy: -40.504 flat angles P-C4'-P energy: -20.562 tors. eta vs tors. theta energy: -6.202 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: 6 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -841.882743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.882743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.882743 (E_RNA) where: Base-Base interactions energy: -581.380 where: short stacking energy: -251.559 Base-Backbone interact. energy: -0.106 local terms energy: -260.396783 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -47.587 flat angles C4'-P-C4' energy: -53.553 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -79.505 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: 3 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -794.231150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.231150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.231150 (E_RNA) where: Base-Base interactions energy: -547.865 where: short stacking energy: -229.211 Base-Backbone interact. energy: -0.244 local terms energy: -246.121419 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -45.766 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -38.257 tors. eta vs tors. theta energy: -65.724 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: 3, replica: 2 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -747.508085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.508085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.508085 (E_RNA) where: Base-Base interactions energy: -510.591 where: short stacking energy: -227.468 Base-Backbone interact. energy: -0.864 local terms energy: -236.052501 where: bonds (distance) C4'-P energy: -45.350 bonds (distance) P-C4' energy: -42.730 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -28.635 tors. eta vs tors. theta energy: -65.586 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: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -734.440828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.440828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.440828 (E_RNA) where: Base-Base interactions energy: -498.885 where: short stacking energy: -208.427 Base-Backbone interact. energy: -1.017 local terms energy: -234.538197 where: bonds (distance) C4'-P energy: -40.754 bonds (distance) P-C4' energy: -39.190 flat angles C4'-P-C4' energy: -49.710 flat angles P-C4'-P energy: -34.053 tors. eta vs tors. theta energy: -70.831 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -664.163030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.163030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.163030 (E_RNA) where: Base-Base interactions energy: -443.589 where: short stacking energy: -194.113 Base-Backbone interact. energy: -1.263 local terms energy: -219.310795 where: bonds (distance) C4'-P energy: -43.711 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -41.842 flat angles P-C4'-P energy: -27.749 tors. eta vs tors. theta energy: -62.313 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -620.189829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.189829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.189829 (E_RNA) where: Base-Base interactions energy: -436.523 where: short stacking energy: -169.596 Base-Backbone interact. energy: 0.939 local terms energy: -184.605202 where: bonds (distance) C4'-P energy: -36.313 bonds (distance) P-C4' energy: -28.680 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -27.860 tors. eta vs tors. theta energy: -46.041 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: 7, replica: 8 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -520.316981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.316981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.316981 (E_RNA) where: Base-Base interactions energy: -331.530 where: short stacking energy: -133.697 Base-Backbone interact. energy: -1.371 local terms energy: -187.415239 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -44.381 flat angles C4'-P-C4' energy: -43.551 flat angles P-C4'-P energy: -25.128 tors. eta vs tors. theta energy: -39.035 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: 5 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -388.122866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.122866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.122866 (E_RNA) where: Base-Base interactions energy: -242.205 where: short stacking energy: -122.018 Base-Backbone interact. energy: 2.188 local terms energy: -148.106232 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -33.075 flat angles P-C4'-P energy: -20.060 tors. eta vs tors. theta energy: -11.479 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: 353 Temperature: 1.300000 Total energy: -379.084211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.084211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.084211 (E_RNA) where: Base-Base interactions energy: -238.300 where: short stacking energy: -119.224 Base-Backbone interact. energy: -0.716 local terms energy: -140.067937 where: bonds (distance) C4'-P energy: -39.855 bonds (distance) P-C4' energy: -37.077 flat angles C4'-P-C4' energy: -22.097 flat angles P-C4'-P energy: -18.843 tors. eta vs tors. theta energy: -22.196 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: 10, replica: 7 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -203.478233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.478233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.478233 (E_RNA) where: Base-Base interactions energy: -77.811 where: short stacking energy: -70.250 Base-Backbone interact. energy: 1.738 local terms energy: -127.405252 where: bonds (distance) C4'-P energy: -30.657 bonds (distance) P-C4' energy: -36.297 flat angles C4'-P-C4' energy: -36.779 flat angles P-C4'-P energy: -17.100 tors. eta vs tors. theta energy: -6.573 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: 1, replica: 6 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -818.512132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.512132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.512132 (E_RNA) where: Base-Base interactions energy: -564.956 where: short stacking energy: -242.413 Base-Backbone interact. energy: 0.400 local terms energy: -253.956293 where: bonds (distance) C4'-P energy: -46.376 bonds (distance) P-C4' energy: -40.846 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -38.168 tors. eta vs tors. theta energy: -76.674 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: 3 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -782.606599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.606599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.606599 (E_RNA) where: Base-Base interactions energy: -550.595 where: short stacking energy: -226.529 Base-Backbone interact. energy: -1.688 local terms energy: -230.323383 where: bonds (distance) C4'-P energy: -40.774 bonds (distance) P-C4' energy: -50.188 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -29.679 tors. eta vs tors. theta energy: -67.693 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: 3, replica: 2 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -759.718669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.718669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.718669 (E_RNA) where: Base-Base interactions energy: -521.035 where: short stacking energy: -231.694 Base-Backbone interact. energy: -0.288 local terms energy: -238.395571 where: bonds (distance) C4'-P energy: -47.255 bonds (distance) P-C4' energy: -41.093 flat angles C4'-P-C4' energy: -45.500 flat angles P-C4'-P energy: -35.588 tors. eta vs tors. theta energy: -68.960 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: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -716.864755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.864755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.864755 (E_RNA) where: Base-Base interactions energy: -477.740 where: short stacking energy: -205.576 Base-Backbone interact. energy: -0.833 local terms energy: -238.291606 where: bonds (distance) C4'-P energy: -42.945 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -50.272 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -69.513 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: 5, replica: 9 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -672.117199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.117199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.117199 (E_RNA) where: Base-Base interactions energy: -453.255 where: short stacking energy: -195.496 Base-Backbone interact. energy: -1.407 local terms energy: -217.455386 where: bonds (distance) C4'-P energy: -45.751 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -42.261 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -57.717 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: 6, replica: 10 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -646.697897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.697897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.697897 (E_RNA) where: Base-Base interactions energy: -433.580 where: short stacking energy: -193.961 Base-Backbone interact. energy: -0.010 local terms energy: -213.107850 where: bonds (distance) C4'-P energy: -47.031 bonds (distance) P-C4' energy: -39.950 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -28.953 tors. eta vs tors. theta energy: -57.135 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: 8 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -508.065327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.065327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.065327 (E_RNA) where: Base-Base interactions energy: -322.258 where: short stacking energy: -133.997 Base-Backbone interact. energy: -2.004 local terms energy: -183.802438 where: bonds (distance) C4'-P energy: -42.248 bonds (distance) P-C4' energy: -42.635 flat angles C4'-P-C4' energy: -42.267 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -31.228 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: 8, replica: 5 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -387.336762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.336762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.336762 (E_RNA) where: Base-Base interactions energy: -230.262 where: short stacking energy: -99.458 Base-Backbone interact. energy: -1.589 local terms energy: -155.486037 where: bonds (distance) C4'-P energy: -38.946 bonds (distance) P-C4' energy: -40.171 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -18.112 tors. eta vs tors. theta energy: -19.026 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: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -394.147226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.147226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.147226 (E_RNA) where: Base-Base interactions energy: -226.660 where: short stacking energy: -103.982 Base-Backbone interact. energy: 0.226 local terms energy: -167.713439 where: bonds (distance) C4'-P energy: -36.039 bonds (distance) P-C4' energy: -40.071 flat angles C4'-P-C4' energy: -43.205 flat angles P-C4'-P energy: -23.750 tors. eta vs tors. theta energy: -24.649 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: 10, replica: 7 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -194.634077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.634077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.634077 (E_RNA) where: Base-Base interactions energy: -60.576 where: short stacking energy: -46.062 Base-Backbone interact. energy: 0.020 local terms energy: -134.078554 where: bonds (distance) C4'-P energy: -30.845 bonds (distance) P-C4' energy: -41.038 flat angles C4'-P-C4' energy: -48.347 flat angles P-C4'-P energy: -18.161 tors. eta vs tors. theta energy: 4.313 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: 1, replica: 6 ===================================== Write number: 355 Temperature: 0.900000 Total energy: -839.498680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -839.498680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -839.498680 (E_RNA) where: Base-Base interactions energy: -582.870 where: short stacking energy: -257.687 Base-Backbone interact. energy: -0.483 local terms energy: -256.146351 where: bonds (distance) C4'-P energy: -39.538 bonds (distance) P-C4' energy: -51.371 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -77.757 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: 2, replica: 3 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -788.295388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.295388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.295388 (E_RNA) where: Base-Base interactions energy: -553.048 where: short stacking energy: -225.904 Base-Backbone interact. energy: -0.779 local terms energy: -234.468853 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -39.386 flat angles C4'-P-C4' energy: -48.786 flat angles P-C4'-P energy: -34.124 tors. eta vs tors. theta energy: -67.721 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: 3, replica: 2 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -749.045979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.045979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.045979 (E_RNA) where: Base-Base interactions energy: -519.283 where: short stacking energy: -226.428 Base-Backbone interact. energy: -0.169 local terms energy: -229.593508 where: bonds (distance) C4'-P energy: -35.880 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -51.057 flat angles P-C4'-P energy: -30.118 tors. eta vs tors. theta energy: -70.906 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -718.875771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.875771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.875771 (E_RNA) where: Base-Base interactions energy: -489.340 where: short stacking energy: -213.710 Base-Backbone interact. energy: -0.456 local terms energy: -229.079268 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -50.101 flat angles C4'-P-C4' energy: -55.812 flat angles P-C4'-P energy: -31.929 tors. eta vs tors. theta energy: -55.102 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: 5, replica: 9 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -645.975498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.975498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.975498 (E_RNA) where: Base-Base interactions energy: -430.452 where: short stacking energy: -186.027 Base-Backbone interact. energy: 1.294 local terms energy: -216.817631 where: bonds (distance) C4'-P energy: -51.920 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -45.248 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -44.546 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: 10 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -625.972670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.972670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.972670 (E_RNA) where: Base-Base interactions energy: -407.631 where: short stacking energy: -190.404 Base-Backbone interact. energy: -0.208 local terms energy: -218.133870 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -40.095 flat angles C4'-P-C4' energy: -38.830 flat angles P-C4'-P energy: -40.132 tors. eta vs tors. theta energy: -56.948 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: 7, replica: 8 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -483.565691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.565691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.565691 (E_RNA) where: Base-Base interactions energy: -308.001 where: short stacking energy: -146.274 Base-Backbone interact. energy: -0.926 local terms energy: -174.638707 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -39.570 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -33.453 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: 5 ===================================== Write number: 355 Temperature: 1.250000 Total energy: -388.031141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.031141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.031141 (E_RNA) where: Base-Base interactions energy: -226.688 where: short stacking energy: -117.460 Base-Backbone interact. energy: 2.140 local terms energy: -163.482915 where: bonds (distance) C4'-P energy: -35.263 bonds (distance) P-C4' energy: -40.433 flat angles C4'-P-C4' energy: -46.519 flat angles P-C4'-P energy: -23.581 tors. eta vs tors. theta energy: -17.688 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: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -361.695325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.695325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.695325 (E_RNA) where: Base-Base interactions energy: -208.445 where: short stacking energy: -99.285 Base-Backbone interact. energy: -0.502 local terms energy: -152.747867 where: bonds (distance) C4'-P energy: -34.996 bonds (distance) P-C4' energy: -34.849 flat angles C4'-P-C4' energy: -39.317 flat angles P-C4'-P energy: -27.325 tors. eta vs tors. theta energy: -16.261 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: 7 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -206.901276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.901276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.901276 (E_RNA) where: Base-Base interactions energy: -77.597 where: short stacking energy: -75.072 Base-Backbone interact. energy: 0.070 local terms energy: -129.374500 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -41.329 flat angles C4'-P-C4' energy: -30.326 flat angles P-C4'-P energy: -20.006 tors. eta vs tors. theta energy: 1.165 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: 1, replica: 6 ===================================== Write number: 356 Temperature: 0.900000 Total energy: -830.543416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.543416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.543416 (E_RNA) where: Base-Base interactions energy: -566.398 where: short stacking energy: -252.613 Base-Backbone interact. energy: -0.503 local terms energy: -263.642150 where: bonds (distance) C4'-P energy: -46.618 bonds (distance) P-C4' energy: -48.621 flat angles C4'-P-C4' energy: -51.718 flat angles P-C4'-P energy: -36.932 tors. eta vs tors. theta energy: -79.753 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: 2, replica: 3 ===================================== Write number: 356 Temperature: 0.950000 Total energy: -789.710879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.710879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.710879 (E_RNA) where: Base-Base interactions energy: -555.215 where: short stacking energy: -240.134 Base-Backbone interact. energy: -1.046 local terms energy: -233.450179 where: bonds (distance) C4'-P energy: -37.715 bonds (distance) P-C4' energy: -43.734 flat angles C4'-P-C4' energy: -48.691 flat angles P-C4'-P energy: -34.242 tors. eta vs tors. theta energy: -69.069 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: 2 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -757.356962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.356962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.356962 (E_RNA) where: Base-Base interactions energy: -514.248 where: short stacking energy: -227.631 Base-Backbone interact. energy: -0.522 local terms energy: -242.587033 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -52.655 flat angles C4'-P-C4' energy: -51.361 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -67.676 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: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -710.627627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.627627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.627627 (E_RNA) where: Base-Base interactions energy: -479.456 where: short stacking energy: -221.131 Base-Backbone interact. energy: -0.757 local terms energy: -230.414519 where: bonds (distance) C4'-P energy: -44.659 bonds (distance) P-C4' energy: -44.598 flat angles C4'-P-C4' energy: -43.437 flat angles P-C4'-P energy: -32.706 tors. eta vs tors. theta energy: -65.015 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: 5, replica: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -660.712766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.712766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.712766 (E_RNA) where: Base-Base interactions energy: -447.826 where: short stacking energy: -202.094 Base-Backbone interact. energy: 0.133 local terms energy: -213.019754 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -44.451 flat angles C4'-P-C4' energy: -42.597 flat angles P-C4'-P energy: -36.638 tors. eta vs tors. theta energy: -51.549 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -605.101517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.101517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.101517 (E_RNA) where: Base-Base interactions energy: -415.147 where: short stacking energy: -176.968 Base-Backbone interact. energy: 0.854 local terms energy: -190.808548 where: bonds (distance) C4'-P energy: -37.814 bonds (distance) P-C4' energy: -33.124 flat angles C4'-P-C4' energy: -40.262 flat angles P-C4'-P energy: -24.522 tors. eta vs tors. theta energy: -55.086 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: 7, replica: 8 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -471.683512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.683512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.683512 (E_RNA) where: Base-Base interactions energy: -304.565 where: short stacking energy: -141.520 Base-Backbone interact. energy: -0.477 local terms energy: -166.641625 where: bonds (distance) C4'-P energy: -46.621 bonds (distance) P-C4' energy: -30.116 flat angles C4'-P-C4' energy: -39.035 flat angles P-C4'-P energy: -20.715 tors. eta vs tors. theta energy: -30.154 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: 5 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -412.583320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.583320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.583320 (E_RNA) where: Base-Base interactions energy: -230.622 where: short stacking energy: -96.857 Base-Backbone interact. energy: -1.292 local terms energy: -180.668788 where: bonds (distance) C4'-P energy: -49.734 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -30.537 flat angles P-C4'-P energy: -36.687 tors. eta vs tors. theta energy: -21.701 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: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -362.509801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.509801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.509801 (E_RNA) where: Base-Base interactions energy: -226.776 where: short stacking energy: -97.540 Base-Backbone interact. energy: -1.910 local terms energy: -133.823505 where: bonds (distance) C4'-P energy: -23.451 bonds (distance) P-C4' energy: -41.386 flat angles C4'-P-C4' energy: -37.160 flat angles P-C4'-P energy: -18.812 tors. eta vs tors. theta energy: -13.014 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: 7 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -196.311485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.311485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.311485 (E_RNA) where: Base-Base interactions energy: -75.910 where: short stacking energy: -70.843 Base-Backbone interact. energy: -0.502 local terms energy: -119.900053 where: bonds (distance) C4'-P energy: -39.231 bonds (distance) P-C4' energy: -33.558 flat angles C4'-P-C4' energy: -27.042 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: -0.206 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: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -848.163470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -848.163470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -848.163470 (E_RNA) where: Base-Base interactions energy: -590.761 where: short stacking energy: -265.452 Base-Backbone interact. energy: -0.081 local terms energy: -257.321517 where: bonds (distance) C4'-P energy: -43.229 bonds (distance) P-C4' energy: -43.906 flat angles C4'-P-C4' energy: -55.737 flat angles P-C4'-P energy: -34.897 tors. eta vs tors. theta energy: -79.552 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: 2, replica: 2 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -772.992822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.992822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.992822 (E_RNA) where: Base-Base interactions energy: -534.705 where: short stacking energy: -229.738 Base-Backbone interact. energy: -0.338 local terms energy: -237.949775 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -48.205 flat angles P-C4'-P energy: -30.692 tors. eta vs tors. theta energy: -70.626 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: 3, replica: 3 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -778.700498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.700498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.700498 (E_RNA) where: Base-Base interactions energy: -543.497 where: short stacking energy: -221.068 Base-Backbone interact. energy: 0.400 local terms energy: -235.603418 where: bonds (distance) C4'-P energy: -50.689 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -52.007 flat angles P-C4'-P energy: -30.121 tors. eta vs tors. theta energy: -61.739 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: 4, replica: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -676.819461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.819461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.819461 (E_RNA) where: Base-Base interactions energy: -457.725 where: short stacking energy: -185.549 Base-Backbone interact. energy: -0.157 local terms energy: -218.937037 where: bonds (distance) C4'-P energy: -37.487 bonds (distance) P-C4' energy: -42.753 flat angles C4'-P-C4' energy: -45.139 flat angles P-C4'-P energy: -34.853 tors. eta vs tors. theta energy: -58.705 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: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -647.703443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.703443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.703443 (E_RNA) where: Base-Base interactions energy: -445.577 where: short stacking energy: -198.543 Base-Backbone interact. energy: -1.224 local terms energy: -200.902095 where: bonds (distance) C4'-P energy: -32.638 bonds (distance) P-C4' energy: -36.606 flat angles C4'-P-C4' energy: -48.223 flat angles P-C4'-P energy: -27.157 tors. eta vs tors. theta energy: -56.278 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: 6, replica: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -621.115598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.115598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.115598 (E_RNA) where: Base-Base interactions energy: -420.712 where: short stacking energy: -183.250 Base-Backbone interact. energy: -0.281 local terms energy: -200.121850 where: bonds (distance) C4'-P energy: -41.548 bonds (distance) P-C4' energy: -31.541 flat angles C4'-P-C4' energy: -44.876 flat angles P-C4'-P energy: -28.047 tors. eta vs tors. theta energy: -54.110 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: 7, replica: 8 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -522.085568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.085568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.085568 (E_RNA) where: Base-Base interactions energy: -344.698 where: short stacking energy: -163.448 Base-Backbone interact. energy: -1.831 local terms energy: -175.556552 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -27.518 tors. eta vs tors. theta energy: -41.962 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: 8, replica: 1 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -351.171673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.171673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.171673 (E_RNA) where: Base-Base interactions energy: -195.933 where: short stacking energy: -94.957 Base-Backbone interact. energy: 0.929 local terms energy: -156.167003 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -34.097 flat angles P-C4'-P energy: -27.996 tors. eta vs tors. theta energy: -7.765 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: 9, replica: 5 ===================================== Write number: 357 Temperature: 1.300000 Total energy: -397.076216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.076216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.076216 (E_RNA) where: Base-Base interactions energy: -234.930 where: short stacking energy: -108.591 Base-Backbone interact. energy: -0.299 local terms energy: -161.847709 where: bonds (distance) C4'-P energy: -44.378 bonds (distance) P-C4' energy: -42.165 flat angles C4'-P-C4' energy: -29.262 flat angles P-C4'-P energy: -30.513 tors. eta vs tors. theta energy: -15.528 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: 10, replica: 7 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -209.465639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.465639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.465639 (E_RNA) where: Base-Base interactions energy: -79.792 where: short stacking energy: -71.608 Base-Backbone interact. energy: -1.921 local terms energy: -127.752116 where: bonds (distance) C4'-P energy: -42.744 bonds (distance) P-C4' energy: -31.470 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -22.056 tors. eta vs tors. theta energy: 2.356 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: 1, replica: 6 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -829.793920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.793920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.793920 (E_RNA) where: Base-Base interactions energy: -573.253 where: short stacking energy: -251.059 Base-Backbone interact. energy: -0.368 local terms energy: -256.173349 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -44.805 flat angles C4'-P-C4' energy: -50.707 flat angles P-C4'-P energy: -38.352 tors. eta vs tors. theta energy: -76.931 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: 2, replica: 2 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -798.850393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.850393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.850393 (E_RNA) where: Base-Base interactions energy: -551.438 where: short stacking energy: -232.343 Base-Backbone interact. energy: -2.253 local terms energy: -245.159040 where: bonds (distance) C4'-P energy: -49.198 bonds (distance) P-C4' energy: -47.517 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -35.459 tors. eta vs tors. theta energy: -66.193 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: 3, replica: 3 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -761.732824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.732824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.732824 (E_RNA) where: Base-Base interactions energy: -529.298 where: short stacking energy: -219.690 Base-Backbone interact. energy: -0.818 local terms energy: -231.616974 where: bonds (distance) C4'-P energy: -48.294 bonds (distance) P-C4' energy: -47.787 flat angles C4'-P-C4' energy: -44.702 flat angles P-C4'-P energy: -30.985 tors. eta vs tors. theta energy: -59.849 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -683.823988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.823988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.823988 (E_RNA) where: Base-Base interactions energy: -464.896 where: short stacking energy: -212.547 Base-Backbone interact. energy: 0.900 local terms energy: -219.828145 where: bonds (distance) C4'-P energy: -43.473 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -47.505 flat angles P-C4'-P energy: -24.963 tors. eta vs tors. theta energy: -63.006 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: 5, replica: 10 ===================================== Write number: 358 Temperature: 1.100000 Total energy: -620.365076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.365076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.365076 (E_RNA) where: Base-Base interactions energy: -414.562 where: short stacking energy: -197.824 Base-Backbone interact. energy: 0.788 local terms energy: -206.591414 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -40.768 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -25.051 tors. eta vs tors. theta energy: -56.731 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: 6, replica: 9 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -627.507804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.507804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.507804 (E_RNA) where: Base-Base interactions energy: -424.806 where: short stacking energy: -183.903 Base-Backbone interact. energy: -1.024 local terms energy: -201.677976 where: bonds (distance) C4'-P energy: -41.522 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -27.547 tors. eta vs tors. theta energy: -43.591 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: 7, replica: 8 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -472.984214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.984214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.984214 (E_RNA) where: Base-Base interactions energy: -306.259 where: short stacking energy: -138.896 Base-Backbone interact. energy: 0.537 local terms energy: -167.262003 where: bonds (distance) C4'-P energy: -34.501 bonds (distance) P-C4' energy: -47.062 flat angles C4'-P-C4' energy: -38.538 flat angles P-C4'-P energy: -22.096 tors. eta vs tors. theta energy: -25.065 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: 1 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -340.309109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.309109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.309109 (E_RNA) where: Base-Base interactions energy: -203.933 where: short stacking energy: -98.162 Base-Backbone interact. energy: -0.721 local terms energy: -135.654928 where: bonds (distance) C4'-P energy: -31.720 bonds (distance) P-C4' energy: -44.535 flat angles C4'-P-C4' energy: -33.047 flat angles P-C4'-P energy: -14.916 tors. eta vs tors. theta energy: -11.437 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: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -372.115644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.115644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.115644 (E_RNA) where: Base-Base interactions energy: -232.552 where: short stacking energy: -112.902 Base-Backbone interact. energy: 1.750 local terms energy: -141.313224 where: bonds (distance) C4'-P energy: -34.576 bonds (distance) P-C4' energy: -40.447 flat angles C4'-P-C4' energy: -33.177 flat angles P-C4'-P energy: -17.333 tors. eta vs tors. theta energy: -15.781 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: 7 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -203.879728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.879728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.879728 (E_RNA) where: Base-Base interactions energy: -65.287 where: short stacking energy: -46.819 Base-Backbone interact. energy: -0.622 local terms energy: -137.969818 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -35.963 flat angles P-C4'-P energy: -30.849 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: 1, replica: 6 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -827.989945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.989945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.989945 (E_RNA) where: Base-Base interactions energy: -566.542 where: short stacking energy: -247.185 Base-Backbone interact. energy: -1.314 local terms energy: -260.134273 where: bonds (distance) C4'-P energy: -48.793 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -38.000 tors. eta vs tors. theta energy: -76.249 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: 2, replica: 2 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -796.549086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.549086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.549086 (E_RNA) where: Base-Base interactions energy: -560.723 where: short stacking energy: -234.836 Base-Backbone interact. energy: -0.566 local terms energy: -235.260865 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -38.460 flat angles C4'-P-C4' energy: -52.103 flat angles P-C4'-P energy: -32.208 tors. eta vs tors. theta energy: -72.298 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: 3, replica: 3 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -754.541052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.541052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.541052 (E_RNA) where: Base-Base interactions energy: -516.594 where: short stacking energy: -212.417 Base-Backbone interact. energy: -1.878 local terms energy: -236.069845 where: bonds (distance) C4'-P energy: -39.005 bonds (distance) P-C4' energy: -44.187 flat angles C4'-P-C4' energy: -50.364 flat angles P-C4'-P energy: -35.982 tors. eta vs tors. theta energy: -66.532 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: 4 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -690.733054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.733054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.733054 (E_RNA) where: Base-Base interactions energy: -467.518 where: short stacking energy: -191.848 Base-Backbone interact. energy: -1.136 local terms energy: -222.078474 where: bonds (distance) C4'-P energy: -41.099 bonds (distance) P-C4' energy: -42.613 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -56.915 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: 10 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -667.472488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.472488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.472488 (E_RNA) where: Base-Base interactions energy: -442.876 where: short stacking energy: -195.411 Base-Backbone interact. energy: -0.351 local terms energy: -224.244752 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -44.325 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -58.598 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: 6, replica: 9 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -631.777688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.777688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.777688 (E_RNA) where: Base-Base interactions energy: -431.467 where: short stacking energy: -185.876 Base-Backbone interact. energy: -2.296 local terms energy: -198.013696 where: bonds (distance) C4'-P energy: -32.619 bonds (distance) P-C4' energy: -37.540 flat angles C4'-P-C4' energy: -48.728 flat angles P-C4'-P energy: -33.256 tors. eta vs tors. theta energy: -45.871 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: 8 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -485.042781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.042781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.042781 (E_RNA) where: Base-Base interactions energy: -319.423 where: short stacking energy: -158.489 Base-Backbone interact. energy: -1.024 local terms energy: -164.596201 where: bonds (distance) C4'-P energy: -32.376 bonds (distance) P-C4' energy: -48.500 flat angles C4'-P-C4' energy: -38.851 flat angles P-C4'-P energy: -16.774 tors. eta vs tors. theta energy: -28.096 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: 8, replica: 1 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -367.419720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.419720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.419720 (E_RNA) where: Base-Base interactions energy: -202.640 where: short stacking energy: -111.152 Base-Backbone interact. energy: -1.509 local terms energy: -163.270209 where: bonds (distance) C4'-P energy: -38.344 bonds (distance) P-C4' energy: -41.148 flat angles C4'-P-C4' energy: -38.937 flat angles P-C4'-P energy: -20.671 tors. eta vs tors. theta energy: -24.170 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -380.316224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.316224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.316224 (E_RNA) where: Base-Base interactions energy: -229.934 where: short stacking energy: -104.507 Base-Backbone interact. energy: -0.372 local terms energy: -150.010014 where: bonds (distance) C4'-P energy: -32.733 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -32.831 flat angles P-C4'-P energy: -19.461 tors. eta vs tors. theta energy: -18.089 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: 10, replica: 7 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -214.785221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.785221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.785221 (E_RNA) where: Base-Base interactions energy: -78.950 where: short stacking energy: -69.477 Base-Backbone interact. energy: 0.253 local terms energy: -136.088001 where: bonds (distance) C4'-P energy: -28.257 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -35.244 flat angles P-C4'-P energy: -28.007 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: 1, replica: 6 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -836.911741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.911741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.911741 (E_RNA) where: Base-Base interactions energy: -576.918 where: short stacking energy: -255.353 Base-Backbone interact. energy: -0.161 local terms energy: -259.832849 where: bonds (distance) C4'-P energy: -40.163 bonds (distance) P-C4' energy: -50.622 flat angles C4'-P-C4' energy: -56.164 flat angles P-C4'-P energy: -36.208 tors. eta vs tors. theta energy: -76.676 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: 2, replica: 2 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -780.224177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.224177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.224177 (E_RNA) where: Base-Base interactions energy: -543.023 where: short stacking energy: -242.928 Base-Backbone interact. energy: -0.127 local terms energy: -237.074095 where: bonds (distance) C4'-P energy: -47.647 bonds (distance) P-C4' energy: -49.672 flat angles C4'-P-C4' energy: -37.878 flat angles P-C4'-P energy: -32.546 tors. eta vs tors. theta energy: -69.330 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: 3, replica: 3 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -751.304302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.304302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.304302 (E_RNA) where: Base-Base interactions energy: -531.295 where: short stacking energy: -219.246 Base-Backbone interact. energy: -0.539 local terms energy: -219.470756 where: bonds (distance) C4'-P energy: -40.298 bonds (distance) P-C4' energy: -42.301 flat angles C4'-P-C4' energy: -50.130 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -59.502 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: 4, replica: 4 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -677.709921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.709921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.709921 (E_RNA) where: Base-Base interactions energy: -465.682 where: short stacking energy: -200.370 Base-Backbone interact. energy: -1.650 local terms energy: -210.378612 where: bonds (distance) C4'-P energy: -37.059 bonds (distance) P-C4' energy: -37.198 flat angles C4'-P-C4' energy: -48.993 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -54.697 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: 9 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -677.236717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.236717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.236717 (E_RNA) where: Base-Base interactions energy: -448.519 where: short stacking energy: -196.440 Base-Backbone interact. energy: -0.947 local terms energy: -227.771189 where: bonds (distance) C4'-P energy: -44.143 bonds (distance) P-C4' energy: -44.099 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -54.588 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -634.561866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.561866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.561866 (E_RNA) where: Base-Base interactions energy: -414.664 where: short stacking energy: -189.280 Base-Backbone interact. energy: -0.118 local terms energy: -219.779276 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -47.424 flat angles C4'-P-C4' energy: -41.690 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -57.327 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: 7, replica: 8 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -454.477443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.477443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.477443 (E_RNA) where: Base-Base interactions energy: -278.320 where: short stacking energy: -127.347 Base-Backbone interact. energy: -1.495 local terms energy: -174.662351 where: bonds (distance) C4'-P energy: -39.847 bonds (distance) P-C4' energy: -37.154 flat angles C4'-P-C4' energy: -41.186 flat angles P-C4'-P energy: -28.094 tors. eta vs tors. theta energy: -28.381 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: 8, replica: 1 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -345.983354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.983354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.983354 (E_RNA) where: Base-Base interactions energy: -187.522 where: short stacking energy: -109.470 Base-Backbone interact. energy: 0.782 local terms energy: -159.243106 where: bonds (distance) C4'-P energy: -38.708 bonds (distance) P-C4' energy: -42.278 flat angles C4'-P-C4' energy: -32.737 flat angles P-C4'-P energy: -18.058 tors. eta vs tors. theta energy: -27.462 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: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -366.072622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.072622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.072622 (E_RNA) where: Base-Base interactions energy: -218.495 where: short stacking energy: -107.910 Base-Backbone interact. energy: 0.216 local terms energy: -147.793746 where: bonds (distance) C4'-P energy: -37.378 bonds (distance) P-C4' energy: -45.537 flat angles C4'-P-C4' energy: -28.521 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: -12.331 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: 7 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -207.181916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.181916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.181916 (E_RNA) where: Base-Base interactions energy: -67.834 where: short stacking energy: -44.492 Base-Backbone interact. energy: -0.987 local terms energy: -138.360163 where: bonds (distance) C4'-P energy: -48.029 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -32.389 flat angles P-C4'-P energy: -26.033 tors. eta vs tors. theta energy: 14.703 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: 1, replica: 6 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -820.742733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.742733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.742733 (E_RNA) where: Base-Base interactions energy: -555.569 where: short stacking energy: -246.773 Base-Backbone interact. energy: -0.172 local terms energy: -265.001585 where: bonds (distance) C4'-P energy: -51.258 bonds (distance) P-C4' energy: -46.595 flat angles C4'-P-C4' energy: -52.028 flat angles P-C4'-P energy: -36.049 tors. eta vs tors. theta energy: -79.071 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: 2, replica: 2 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -785.114611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.114611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.114611 (E_RNA) where: Base-Base interactions energy: -536.879 where: short stacking energy: -236.164 Base-Backbone interact. energy: -2.284 local terms energy: -245.951742 where: bonds (distance) C4'-P energy: -45.136 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -43.094 flat angles P-C4'-P energy: -42.027 tors. eta vs tors. theta energy: -70.951 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: 3 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -745.482074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.482074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.482074 (E_RNA) where: Base-Base interactions energy: -519.086 where: short stacking energy: -219.600 Base-Backbone interact. energy: -0.679 local terms energy: -225.717777 where: bonds (distance) C4'-P energy: -40.445 bonds (distance) P-C4' energy: -43.960 flat angles C4'-P-C4' energy: -44.918 flat angles P-C4'-P energy: -31.856 tors. eta vs tors. theta energy: -64.540 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -671.374635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.374635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.374635 (E_RNA) where: Base-Base interactions energy: -473.616 where: short stacking energy: -192.592 Base-Backbone interact. energy: -0.006 local terms energy: -197.752407 where: bonds (distance) C4'-P energy: -42.060 bonds (distance) P-C4' energy: -34.362 flat angles C4'-P-C4' energy: -49.823 flat angles P-C4'-P energy: -27.992 tors. eta vs tors. theta energy: -43.515 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -673.587248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.587248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.587248 (E_RNA) where: Base-Base interactions energy: -448.747 where: short stacking energy: -188.605 Base-Backbone interact. energy: -0.592 local terms energy: -224.248329 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -45.159 flat angles C4'-P-C4' energy: -52.425 flat angles P-C4'-P energy: -26.278 tors. eta vs tors. theta energy: -55.585 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -630.203671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.203671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.203671 (E_RNA) where: Base-Base interactions energy: -421.211 where: short stacking energy: -194.476 Base-Backbone interact. energy: -0.584 local terms energy: -208.408538 where: bonds (distance) C4'-P energy: -36.842 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -45.761 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -57.498 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: 7, replica: 8 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -464.375846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.375846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.375846 (E_RNA) where: Base-Base interactions energy: -292.487 where: short stacking energy: -135.533 Base-Backbone interact. energy: 0.771 local terms energy: -172.659618 where: bonds (distance) C4'-P energy: -30.470 bonds (distance) P-C4' energy: -33.597 flat angles C4'-P-C4' energy: -45.801 flat angles P-C4'-P energy: -27.445 tors. eta vs tors. theta energy: -35.346 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: 8, replica: 5 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -379.474773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.474773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.474773 (E_RNA) where: Base-Base interactions energy: -211.773 where: short stacking energy: -101.984 Base-Backbone interact. energy: -1.094 local terms energy: -166.608125 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -19.089 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: 1 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -351.737882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.737882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.737882 (E_RNA) where: Base-Base interactions energy: -194.420 where: short stacking energy: -95.227 Base-Backbone interact. energy: 0.467 local terms energy: -157.785145 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -46.903 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -20.556 tors. eta vs tors. theta energy: -12.240 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: 10, replica: 7 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -195.845759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.845759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.845759 (E_RNA) where: Base-Base interactions energy: -82.587 where: short stacking energy: -44.490 Base-Backbone interact. energy: 0.416 local terms energy: -113.674099 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -30.831 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -11.168 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: 1, replica: 6 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -831.477741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.477741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.477741 (E_RNA) where: Base-Base interactions energy: -571.581 where: short stacking energy: -250.938 Base-Backbone interact. energy: -0.511 local terms energy: -259.386184 where: bonds (distance) C4'-P energy: -47.967 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -54.461 flat angles P-C4'-P energy: -35.356 tors. eta vs tors. theta energy: -76.428 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: 2 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -778.043895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.043895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.043895 (E_RNA) where: Base-Base interactions energy: -540.688 where: short stacking energy: -246.568 Base-Backbone interact. energy: -0.289 local terms energy: -237.066763 where: bonds (distance) C4'-P energy: -44.628 bonds (distance) P-C4' energy: -43.693 flat angles C4'-P-C4' energy: -47.775 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -71.101 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: 3 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -758.525659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.525659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.525659 (E_RNA) where: Base-Base interactions energy: -537.310 where: short stacking energy: -218.901 Base-Backbone interact. energy: -0.068 local terms energy: -221.147744 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -19.904 tors. eta vs tors. theta energy: -65.453 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: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -694.318931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.318931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.318931 (E_RNA) where: Base-Base interactions energy: -490.847 where: short stacking energy: -198.596 Base-Backbone interact. energy: -0.622 local terms energy: -202.849809 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -39.698 flat angles C4'-P-C4' energy: -38.012 flat angles P-C4'-P energy: -30.688 tors. eta vs tors. theta energy: -52.123 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: 4 ===================================== Write number: 362 Temperature: 1.100000 Total energy: -659.065739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.065739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.065739 (E_RNA) where: Base-Base interactions energy: -457.119 where: short stacking energy: -198.900 Base-Backbone interact. energy: -0.388 local terms energy: -201.559098 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -38.705 flat angles C4'-P-C4' energy: -41.885 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -55.734 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: 6, replica: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -624.983122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.983122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.983122 (E_RNA) where: Base-Base interactions energy: -409.543 where: short stacking energy: -184.026 Base-Backbone interact. energy: 0.422 local terms energy: -215.862723 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -40.470 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -37.029 tors. eta vs tors. theta energy: -59.366 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: 8 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -465.681945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.681945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.681945 (E_RNA) where: Base-Base interactions energy: -288.741 where: short stacking energy: -146.517 Base-Backbone interact. energy: 1.206 local terms energy: -178.146354 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -41.561 flat angles C4'-P-C4' energy: -31.970 flat angles P-C4'-P energy: -28.974 tors. eta vs tors. theta energy: -39.227 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: 5 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -398.404444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.404444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.404444 (E_RNA) where: Base-Base interactions energy: -237.385 where: short stacking energy: -114.789 Base-Backbone interact. energy: -0.956 local terms energy: -160.063994 where: bonds (distance) C4'-P energy: -38.347 bonds (distance) P-C4' energy: -41.583 flat angles C4'-P-C4' energy: -40.807 flat angles P-C4'-P energy: -21.847 tors. eta vs tors. theta energy: -17.480 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: 1 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -349.512155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.512155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.512155 (E_RNA) where: Base-Base interactions energy: -211.041 where: short stacking energy: -121.027 Base-Backbone interact. energy: 2.170 local terms energy: -140.641715 where: bonds (distance) C4'-P energy: -38.194 bonds (distance) P-C4' energy: -42.110 flat angles C4'-P-C4' energy: -24.599 flat angles P-C4'-P energy: -18.524 tors. eta vs tors. theta energy: -17.214 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: 10, replica: 7 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -196.295678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.295678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.295678 (E_RNA) where: Base-Base interactions energy: -66.405 where: short stacking energy: -55.859 Base-Backbone interact. energy: -0.706 local terms energy: -129.184359 where: bonds (distance) C4'-P energy: -31.868 bonds (distance) P-C4' energy: -37.312 flat angles C4'-P-C4' energy: -33.476 flat angles P-C4'-P energy: -27.202 tors. eta vs tors. theta energy: 0.674 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: 6 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -822.411269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.411269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.411269 (E_RNA) where: Base-Base interactions energy: -572.139 where: short stacking energy: -249.834 Base-Backbone interact. energy: -1.842 local terms energy: -248.429830 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -51.257 flat angles P-C4'-P energy: -34.957 tors. eta vs tors. theta energy: -74.243 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: 2 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -774.813525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.813525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.813525 (E_RNA) where: Base-Base interactions energy: -540.074 where: short stacking energy: -249.285 Base-Backbone interact. energy: -0.776 local terms energy: -233.963436 where: bonds (distance) C4'-P energy: -37.511 bonds (distance) P-C4' energy: -37.152 flat angles C4'-P-C4' energy: -52.820 flat angles P-C4'-P energy: -33.061 tors. eta vs tors. theta energy: -73.419 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: 3 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -728.530886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.530886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.530886 (E_RNA) where: Base-Base interactions energy: -517.452 where: short stacking energy: -198.280 Base-Backbone interact. energy: 0.246 local terms energy: -211.324759 where: bonds (distance) C4'-P energy: -47.655 bonds (distance) P-C4' energy: -33.532 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -26.079 tors. eta vs tors. theta energy: -55.962 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: 9 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -709.819127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.819127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.819127 (E_RNA) where: Base-Base interactions energy: -488.345 where: short stacking energy: -203.667 Base-Backbone interact. energy: 2.098 local terms energy: -223.572321 where: bonds (distance) C4'-P energy: -48.420 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -32.484 tors. eta vs tors. theta energy: -55.009 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: 4 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -659.012414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.012414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.012414 (E_RNA) where: Base-Base interactions energy: -445.699 where: short stacking energy: -185.327 Base-Backbone interact. energy: -0.335 local terms energy: -212.979271 where: bonds (distance) C4'-P energy: -42.446 bonds (distance) P-C4' energy: -51.337 flat angles C4'-P-C4' energy: -36.287 flat angles P-C4'-P energy: -32.479 tors. eta vs tors. theta energy: -50.431 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -633.194755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.194755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.194755 (E_RNA) where: Base-Base interactions energy: -430.457 where: short stacking energy: -174.219 Base-Backbone interact. energy: -0.209 local terms energy: -202.528275 where: bonds (distance) C4'-P energy: -39.938 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -49.464 flat angles P-C4'-P energy: -24.318 tors. eta vs tors. theta energy: -48.727 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: 7, replica: 8 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -498.281912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.281912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.281912 (E_RNA) where: Base-Base interactions energy: -311.216 where: short stacking energy: -164.141 Base-Backbone interact. energy: -0.333 local terms energy: -186.733243 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -37.639 flat angles P-C4'-P energy: -34.027 tors. eta vs tors. theta energy: -40.877 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: 8, replica: 5 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -383.207204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.207204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.207204 (E_RNA) where: Base-Base interactions energy: -221.716 where: short stacking energy: -109.421 Base-Backbone interact. energy: 2.028 local terms energy: -163.519402 where: bonds (distance) C4'-P energy: -43.659 bonds (distance) P-C4' energy: -37.628 flat angles C4'-P-C4' energy: -39.466 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -17.256 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: 9, replica: 1 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -270.973735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.973735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.973735 (E_RNA) where: Base-Base interactions energy: -117.405 where: short stacking energy: -64.194 Base-Backbone interact. energy: -1.109 local terms energy: -152.459706 where: bonds (distance) C4'-P energy: -34.897 bonds (distance) P-C4' energy: -44.884 flat angles C4'-P-C4' energy: -41.763 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -4.702 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: 10, replica: 7 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -211.050848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.050848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.050848 (E_RNA) where: Base-Base interactions energy: -68.541 where: short stacking energy: -65.694 Base-Backbone interact. energy: 0.005 local terms energy: -142.515398 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -4.901 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: 1, replica: 6 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -823.737015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.737015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.737015 (E_RNA) where: Base-Base interactions energy: -563.133 where: short stacking energy: -241.275 Base-Backbone interact. energy: -0.721 local terms energy: -259.883178 where: bonds (distance) C4'-P energy: -46.994 bonds (distance) P-C4' energy: -47.077 flat angles C4'-P-C4' energy: -54.523 flat angles P-C4'-P energy: -40.029 tors. eta vs tors. theta energy: -71.260 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: 2, replica: 2 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -770.727714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.727714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.727714 (E_RNA) where: Base-Base interactions energy: -526.487 where: short stacking energy: -236.114 Base-Backbone interact. energy: -0.904 local terms energy: -243.336971 where: bonds (distance) C4'-P energy: -49.163 bonds (distance) P-C4' energy: -40.490 flat angles C4'-P-C4' energy: -46.881 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -72.135 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: 364 Temperature: 1.000000 Total energy: -751.550399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.550399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.550399 (E_RNA) where: Base-Base interactions energy: -520.841 where: short stacking energy: -202.219 Base-Backbone interact. energy: -1.975 local terms energy: -228.734071 where: bonds (distance) C4'-P energy: -43.954 bonds (distance) P-C4' energy: -45.152 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -32.816 tors. eta vs tors. theta energy: -59.659 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: 9 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -680.561477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.561477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.561477 (E_RNA) where: Base-Base interactions energy: -473.261 where: short stacking energy: -195.346 Base-Backbone interact. energy: -0.741 local terms energy: -206.559067 where: bonds (distance) C4'-P energy: -42.428 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -46.190 flat angles P-C4'-P energy: -29.514 tors. eta vs tors. theta energy: -49.233 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: 5, replica: 4 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -649.214623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.214623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.214623 (E_RNA) where: Base-Base interactions energy: -440.471 where: short stacking energy: -169.358 Base-Backbone interact. energy: 0.368 local terms energy: -209.111832 where: bonds (distance) C4'-P energy: -41.919 bonds (distance) P-C4' energy: -43.018 flat angles C4'-P-C4' energy: -48.641 flat angles P-C4'-P energy: -29.271 tors. eta vs tors. theta energy: -46.264 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -646.154241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.154241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.154241 (E_RNA) where: Base-Base interactions energy: -433.087 where: short stacking energy: -202.091 Base-Backbone interact. energy: 0.451 local terms energy: -213.518072 where: bonds (distance) C4'-P energy: -44.292 bonds (distance) P-C4' energy: -41.117 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -27.122 tors. eta vs tors. theta energy: -55.182 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: 7, replica: 8 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -499.860697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.860697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.860697 (E_RNA) where: Base-Base interactions energy: -314.876 where: short stacking energy: -147.427 Base-Backbone interact. energy: -2.095 local terms energy: -182.889419 where: bonds (distance) C4'-P energy: -32.137 bonds (distance) P-C4' energy: -36.022 flat angles C4'-P-C4' energy: -35.343 flat angles P-C4'-P energy: -34.920 tors. eta vs tors. theta energy: -44.467 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: 8, replica: 5 ===================================== Write number: 364 Temperature: 1.250000 Total energy: -395.941175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.941175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.941175 (E_RNA) where: Base-Base interactions energy: -234.706 where: short stacking energy: -116.817 Base-Backbone interact. energy: -0.867 local terms energy: -160.367497 where: bonds (distance) C4'-P energy: -39.903 bonds (distance) P-C4' energy: -37.369 flat angles C4'-P-C4' energy: -35.420 flat angles P-C4'-P energy: -27.534 tors. eta vs tors. theta energy: -20.141 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: 9, replica: 1 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -284.255549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.255549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.255549 (E_RNA) where: Base-Base interactions energy: -150.902 where: short stacking energy: -102.888 Base-Backbone interact. energy: 0.613 local terms energy: -133.966631 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -31.141 flat angles C4'-P-C4' energy: -34.622 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -3.879 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: 10, replica: 7 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -203.450120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.450120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.450120 (E_RNA) where: Base-Base interactions energy: -76.751 where: short stacking energy: -76.751 Base-Backbone interact. energy: 1.003 local terms energy: -127.702239 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -39.006 flat angles C4'-P-C4' energy: -23.933 flat angles P-C4'-P energy: -31.661 tors. eta vs tors. theta energy: -0.631 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: 1, replica: 6 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -827.512004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.512004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.512004 (E_RNA) where: Base-Base interactions energy: -566.778 where: short stacking energy: -250.435 Base-Backbone interact. energy: -0.218 local terms energy: -260.516102 where: bonds (distance) C4'-P energy: -48.031 bonds (distance) P-C4' energy: -43.692 flat angles C4'-P-C4' energy: -53.749 flat angles P-C4'-P energy: -40.825 tors. eta vs tors. theta energy: -74.219 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: 2 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -776.704097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.704097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.704097 (E_RNA) where: Base-Base interactions energy: -522.069 where: short stacking energy: -235.285 Base-Backbone interact. energy: -0.368 local terms energy: -254.267086 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -43.974 flat angles C4'-P-C4' energy: -54.630 flat angles P-C4'-P energy: -42.492 tors. eta vs tors. theta energy: -69.637 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: 3 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -747.119544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.119544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.119544 (E_RNA) where: Base-Base interactions energy: -520.889 where: short stacking energy: -212.725 Base-Backbone interact. energy: -1.955 local terms energy: -224.275253 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -33.179 flat angles C4'-P-C4' energy: -55.276 flat angles P-C4'-P energy: -33.052 tors. eta vs tors. theta energy: -61.398 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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -689.930202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.930202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.930202 (E_RNA) where: Base-Base interactions energy: -454.378 where: short stacking energy: -206.181 Base-Backbone interact. energy: -1.159 local terms energy: -234.392902 where: bonds (distance) C4'-P energy: -48.842 bonds (distance) P-C4' energy: -50.049 flat angles C4'-P-C4' energy: -48.377 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -57.789 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: 5, replica: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -701.858209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.858209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.858209 (E_RNA) where: Base-Base interactions energy: -504.763 where: short stacking energy: -207.016 Base-Backbone interact. energy: 2.068 local terms energy: -199.162944 where: bonds (distance) C4'-P energy: -35.052 bonds (distance) P-C4' energy: -34.811 flat angles C4'-P-C4' energy: -50.661 flat angles P-C4'-P energy: -25.611 tors. eta vs tors. theta energy: -53.028 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -657.180920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.180920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.180920 (E_RNA) where: Base-Base interactions energy: -450.006 where: short stacking energy: -194.357 Base-Backbone interact. energy: -0.962 local terms energy: -206.212931 where: bonds (distance) C4'-P energy: -42.069 bonds (distance) P-C4' energy: -37.644 flat angles C4'-P-C4' energy: -41.758 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -53.794 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: 7, replica: 8 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -490.440181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.440181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.440181 (E_RNA) where: Base-Base interactions energy: -310.728 where: short stacking energy: -135.854 Base-Backbone interact. energy: -1.087 local terms energy: -178.625521 where: bonds (distance) C4'-P energy: -41.594 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -31.643 flat angles P-C4'-P energy: -33.093 tors. eta vs tors. theta energy: -31.276 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: 8, replica: 5 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -382.126749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.126749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.126749 (E_RNA) where: Base-Base interactions energy: -243.484 where: short stacking energy: -110.802 Base-Backbone interact. energy: 0.489 local terms energy: -139.132078 where: bonds (distance) C4'-P energy: -32.591 bonds (distance) P-C4' energy: -38.362 flat angles C4'-P-C4' energy: -41.297 flat angles P-C4'-P energy: -12.545 tors. eta vs tors. theta energy: -14.337 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: 9, replica: 1 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -293.413546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.413546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.413546 (E_RNA) where: Base-Base interactions energy: -142.870 where: short stacking energy: -90.289 Base-Backbone interact. energy: -0.706 local terms energy: -149.837024 where: bonds (distance) C4'-P energy: -35.191 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -38.158 flat angles P-C4'-P energy: -21.741 tors. eta vs tors. theta energy: -13.265 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: 7 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -213.841789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.841789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.841789 (E_RNA) where: Base-Base interactions energy: -73.884 where: short stacking energy: -58.684 Base-Backbone interact. energy: -0.595 local terms energy: -139.362509 where: bonds (distance) C4'-P energy: -39.054 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -38.044 flat angles P-C4'-P energy: -19.918 tors. eta vs tors. theta energy: 0.713 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: 1, replica: 6 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -817.649058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.649058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.649058 (E_RNA) where: Base-Base interactions energy: -557.648 where: short stacking energy: -247.357 Base-Backbone interact. energy: -0.574 local terms energy: -259.426486 where: bonds (distance) C4'-P energy: -42.431 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -52.639 flat angles P-C4'-P energy: -36.100 tors. eta vs tors. theta energy: -76.377 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: 2 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -772.376023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.376023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.376023 (E_RNA) where: Base-Base interactions energy: -518.878 where: short stacking energy: -234.192 Base-Backbone interact. energy: -0.863 local terms energy: -252.634377 where: bonds (distance) C4'-P energy: -46.375 bonds (distance) P-C4' energy: -50.146 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -33.862 tors. eta vs tors. theta energy: -70.765 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: 3, replica: 3 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -740.259332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.259332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.259332 (E_RNA) where: Base-Base interactions energy: -518.634 where: short stacking energy: -221.409 Base-Backbone interact. energy: 1.645 local terms energy: -223.270422 where: bonds (distance) C4'-P energy: -36.260 bonds (distance) P-C4' energy: -40.801 flat angles C4'-P-C4' energy: -51.429 flat angles P-C4'-P energy: -33.465 tors. eta vs tors. theta energy: -61.315 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -685.188763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.188763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.188763 (E_RNA) where: Base-Base interactions energy: -475.185 where: short stacking energy: -188.487 Base-Backbone interact. energy: -0.601 local terms energy: -209.402311 where: bonds (distance) C4'-P energy: -35.274 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -45.877 flat angles P-C4'-P energy: -30.898 tors. eta vs tors. theta energy: -54.489 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: 5, replica: 10 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -674.000897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.000897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.000897 (E_RNA) where: Base-Base interactions energy: -451.069 where: short stacking energy: -193.856 Base-Backbone interact. energy: -0.778 local terms energy: -222.154182 where: bonds (distance) C4'-P energy: -46.726 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -30.001 tors. eta vs tors. theta energy: -60.045 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: 6, replica: 9 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -633.804235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.804235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.804235 (E_RNA) where: Base-Base interactions energy: -440.754 where: short stacking energy: -176.515 Base-Backbone interact. energy: -0.899 local terms energy: -192.151483 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -33.266 tors. eta vs tors. theta energy: -37.918 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: 7, replica: 8 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -522.285273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.285273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.285273 (E_RNA) where: Base-Base interactions energy: -340.627 where: short stacking energy: -155.966 Base-Backbone interact. energy: 2.175 local terms energy: -183.832696 where: bonds (distance) C4'-P energy: -44.078 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -31.521 flat angles P-C4'-P energy: -28.845 tors. eta vs tors. theta energy: -38.390 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: 8, replica: 5 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -391.801736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.801736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.801736 (E_RNA) where: Base-Base interactions energy: -249.697 where: short stacking energy: -104.033 Base-Backbone interact. energy: 1.678 local terms energy: -143.782018 where: bonds (distance) C4'-P energy: -35.272 bonds (distance) P-C4' energy: -40.108 flat angles C4'-P-C4' energy: -25.466 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -18.471 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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -279.925736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.925736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.925736 (E_RNA) where: Base-Base interactions energy: -135.829 where: short stacking energy: -77.325 Base-Backbone interact. energy: 0.551 local terms energy: -144.648208 where: bonds (distance) C4'-P energy: -29.712 bonds (distance) P-C4' energy: -45.984 flat angles C4'-P-C4' energy: -42.842 flat angles P-C4'-P energy: -18.991 tors. eta vs tors. theta energy: -7.119 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: 7 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -219.162813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.162813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.162813 (E_RNA) where: Base-Base interactions energy: -63.707 where: short stacking energy: -61.270 Base-Backbone interact. energy: 0.075 local terms energy: -155.530390 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -37.830 flat angles P-C4'-P energy: -25.991 tors. eta vs tors. theta energy: -3.264 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: 1, replica: 6 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -816.915645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.915645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.915645 (E_RNA) where: Base-Base interactions energy: -551.841 where: short stacking energy: -256.189 Base-Backbone interact. energy: -0.185 local terms energy: -264.889420 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -54.999 flat angles P-C4'-P energy: -43.803 tors. eta vs tors. theta energy: -77.420 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: 2, replica: 3 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -764.821499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.821499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.821499 (E_RNA) where: Base-Base interactions energy: -533.370 where: short stacking energy: -215.686 Base-Backbone interact. energy: -1.670 local terms energy: -229.781384 where: bonds (distance) C4'-P energy: -49.981 bonds (distance) P-C4' energy: -40.923 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -33.630 tors. eta vs tors. theta energy: -61.074 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: 3, replica: 2 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -743.465790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.465790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.465790 (E_RNA) where: Base-Base interactions energy: -519.522 where: short stacking energy: -216.888 Base-Backbone interact. energy: -1.266 local terms energy: -222.677137 where: bonds (distance) C4'-P energy: -36.441 bonds (distance) P-C4' energy: -41.533 flat angles C4'-P-C4' energy: -47.627 flat angles P-C4'-P energy: -33.751 tors. eta vs tors. theta energy: -63.324 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: 4, replica: 4 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -705.072327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.072327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.072327 (E_RNA) where: Base-Base interactions energy: -477.605 where: short stacking energy: -206.655 Base-Backbone interact. energy: -0.570 local terms energy: -226.897371 where: bonds (distance) C4'-P energy: -41.377 bonds (distance) P-C4' energy: -41.268 flat angles C4'-P-C4' energy: -44.871 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -64.864 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: 10 ===================================== Write number: 367 Temperature: 1.100000 Total energy: -692.838124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.838124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.838124 (E_RNA) where: Base-Base interactions energy: -472.562 where: short stacking energy: -209.028 Base-Backbone interact. energy: -1.332 local terms energy: -218.943904 where: bonds (distance) C4'-P energy: -44.107 bonds (distance) P-C4' energy: -38.745 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -57.724 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: 9 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -658.780942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.780942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.780942 (E_RNA) where: Base-Base interactions energy: -451.458 where: short stacking energy: -163.513 Base-Backbone interact. energy: -3.851 local terms energy: -203.472303 where: bonds (distance) C4'-P energy: -40.157 bonds (distance) P-C4' energy: -43.192 flat angles C4'-P-C4' energy: -42.764 flat angles P-C4'-P energy: -26.151 tors. eta vs tors. theta energy: -51.208 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: 8 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -486.500922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.500922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.500922 (E_RNA) where: Base-Base interactions energy: -297.501 where: short stacking energy: -142.123 Base-Backbone interact. energy: -0.459 local terms energy: -188.541675 where: bonds (distance) C4'-P energy: -44.290 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -36.160 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -34.103 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: 8, replica: 5 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -379.210379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.210379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.210379 (E_RNA) where: Base-Base interactions energy: -224.380 where: short stacking energy: -103.368 Base-Backbone interact. energy: -0.731 local terms energy: -154.099246 where: bonds (distance) C4'-P energy: -40.255 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -33.007 flat angles P-C4'-P energy: -23.815 tors. eta vs tors. theta energy: -17.886 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: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -267.423268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.423268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.423268 (E_RNA) where: Base-Base interactions energy: -140.527 where: short stacking energy: -82.711 Base-Backbone interact. energy: -0.100 local terms energy: -126.796821 where: bonds (distance) C4'-P energy: -45.565 bonds (distance) P-C4' energy: -37.523 flat angles C4'-P-C4' energy: -23.612 flat angles P-C4'-P energy: -18.178 tors. eta vs tors. theta energy: -1.918 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: 10, replica: 7 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -213.171358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.171358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.171358 (E_RNA) where: Base-Base interactions energy: -96.823 where: short stacking energy: -83.827 Base-Backbone interact. energy: 0.507 local terms energy: -116.855587 where: bonds (distance) C4'-P energy: -29.281 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -38.494 flat angles P-C4'-P energy: -13.449 tors. eta vs tors. theta energy: 5.866 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: 6 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -829.339366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.339366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.339366 (E_RNA) where: Base-Base interactions energy: -561.550 where: short stacking energy: -239.403 Base-Backbone interact. energy: -0.773 local terms energy: -267.016238 where: bonds (distance) C4'-P energy: -50.438 bonds (distance) P-C4' energy: -52.538 flat angles C4'-P-C4' energy: -52.792 flat angles P-C4'-P energy: -33.586 tors. eta vs tors. theta energy: -77.662 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: 2, replica: 3 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -767.568891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.568891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.568891 (E_RNA) where: Base-Base interactions energy: -521.086 where: short stacking energy: -213.239 Base-Backbone interact. energy: -1.434 local terms energy: -245.048951 where: bonds (distance) C4'-P energy: -47.354 bonds (distance) P-C4' energy: -45.702 flat angles C4'-P-C4' energy: -51.058 flat angles P-C4'-P energy: -35.882 tors. eta vs tors. theta energy: -65.053 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: 2 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -755.696835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.696835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.696835 (E_RNA) where: Base-Base interactions energy: -522.524 where: short stacking energy: -215.709 Base-Backbone interact. energy: 0.091 local terms energy: -233.263762 where: bonds (distance) C4'-P energy: -44.491 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -51.515 flat angles P-C4'-P energy: -32.746 tors. eta vs tors. theta energy: -60.848 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: 4, replica: 4 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -693.486493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.486493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.486493 (E_RNA) where: Base-Base interactions energy: -484.036 where: short stacking energy: -199.911 Base-Backbone interact. energy: -1.153 local terms energy: -208.296956 where: bonds (distance) C4'-P energy: -35.625 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -47.015 flat angles P-C4'-P energy: -23.798 tors. eta vs tors. theta energy: -54.311 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: 5, replica: 9 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -691.142030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.142030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.142030 (E_RNA) where: Base-Base interactions energy: -486.136 where: short stacking energy: -207.476 Base-Backbone interact. energy: 1.202 local terms energy: -206.208826 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -34.259 flat angles C4'-P-C4' energy: -46.503 flat angles P-C4'-P energy: -25.846 tors. eta vs tors. theta energy: -58.409 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: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -664.697733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.697733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.697733 (E_RNA) where: Base-Base interactions energy: -464.325 where: short stacking energy: -216.110 Base-Backbone interact. energy: -0.919 local terms energy: -199.453657 where: bonds (distance) C4'-P energy: -35.460 bonds (distance) P-C4' energy: -31.440 flat angles C4'-P-C4' energy: -39.445 flat angles P-C4'-P energy: -32.031 tors. eta vs tors. theta energy: -61.077 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: 8 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -483.307707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.307707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.307707 (E_RNA) where: Base-Base interactions energy: -307.690 where: short stacking energy: -139.659 Base-Backbone interact. energy: 0.069 local terms energy: -175.686378 where: bonds (distance) C4'-P energy: -34.634 bonds (distance) P-C4' energy: -38.245 flat angles C4'-P-C4' energy: -35.480 flat angles P-C4'-P energy: -30.519 tors. eta vs tors. theta energy: -36.808 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: 8, replica: 5 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -400.398850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.398850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.398850 (E_RNA) where: Base-Base interactions energy: -235.877 where: short stacking energy: -101.738 Base-Backbone interact. energy: -0.986 local terms energy: -163.535719 where: bonds (distance) C4'-P energy: -37.928 bonds (distance) P-C4' energy: -42.078 flat angles C4'-P-C4' energy: -36.264 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -11.953 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: 7 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -270.220988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.220988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.220988 (E_RNA) where: Base-Base interactions energy: -125.923 where: short stacking energy: -83.388 Base-Backbone interact. energy: 1.238 local terms energy: -145.536087 where: bonds (distance) C4'-P energy: -33.222 bonds (distance) P-C4' energy: -35.480 flat angles C4'-P-C4' energy: -39.780 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -9.988 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -263.615641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.615641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.615641 (E_RNA) where: Base-Base interactions energy: -125.449 where: short stacking energy: -72.038 Base-Backbone interact. energy: -0.924 local terms energy: -137.242610 where: bonds (distance) C4'-P energy: -38.493 bonds (distance) P-C4' energy: -38.732 flat angles C4'-P-C4' energy: -33.537 flat angles P-C4'-P energy: -16.327 tors. eta vs tors. theta energy: -10.154 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: 1, replica: 6 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -818.107575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.107575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.107575 (E_RNA) where: Base-Base interactions energy: -553.362 where: short stacking energy: -237.986 Base-Backbone interact. energy: 1.178 local terms energy: -265.923637 where: bonds (distance) C4'-P energy: -49.571 bonds (distance) P-C4' energy: -52.588 flat angles C4'-P-C4' energy: -49.992 flat angles P-C4'-P energy: -39.954 tors. eta vs tors. theta energy: -73.818 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: 3 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -768.029251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.029251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.029251 (E_RNA) where: Base-Base interactions energy: -528.933 where: short stacking energy: -218.563 Base-Backbone interact. energy: -0.786 local terms energy: -238.309632 where: bonds (distance) C4'-P energy: -47.576 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -34.184 tors. eta vs tors. theta energy: -63.532 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: 3, replica: 2 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -754.926612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.926612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.926612 (E_RNA) where: Base-Base interactions energy: -523.557 where: short stacking energy: -212.602 Base-Backbone interact. energy: -1.333 local terms energy: -230.036468 where: bonds (distance) C4'-P energy: -39.833 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -48.025 flat angles P-C4'-P energy: -31.386 tors. eta vs tors. theta energy: -67.642 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: 4 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -693.009084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.009084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.009084 (E_RNA) where: Base-Base interactions energy: -477.188 where: short stacking energy: -200.848 Base-Backbone interact. energy: -0.379 local terms energy: -215.441701 where: bonds (distance) C4'-P energy: -39.178 bonds (distance) P-C4' energy: -44.193 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -26.626 tors. eta vs tors. theta energy: -58.836 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: 5, replica: 9 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -722.762905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.762905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.762905 (E_RNA) where: Base-Base interactions energy: -484.739 where: short stacking energy: -210.403 Base-Backbone interact. energy: -0.604 local terms energy: -237.420109 where: bonds (distance) C4'-P energy: -51.423 bonds (distance) P-C4' energy: -47.773 flat angles C4'-P-C4' energy: -47.402 flat angles P-C4'-P energy: -34.989 tors. eta vs tors. theta energy: -55.834 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: 10 ===================================== Write number: 369 Temperature: 1.150000 Total energy: -620.704208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.704208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.704208 (E_RNA) where: Base-Base interactions energy: -425.293 where: short stacking energy: -171.731 Base-Backbone interact. energy: -0.408 local terms energy: -195.003446 where: bonds (distance) C4'-P energy: -41.039 bonds (distance) P-C4' energy: -37.246 flat angles C4'-P-C4' energy: -41.928 flat angles P-C4'-P energy: -27.905 tors. eta vs tors. theta energy: -46.885 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: 8 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -523.927794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.927794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.927794 (E_RNA) where: Base-Base interactions energy: -353.691 where: short stacking energy: -166.361 Base-Backbone interact. energy: 1.019 local terms energy: -171.255898 where: bonds (distance) C4'-P energy: -26.620 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -28.401 flat angles P-C4'-P energy: -27.542 tors. eta vs tors. theta energy: -44.850 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: 5 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -383.517326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.517326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.517326 (E_RNA) where: Base-Base interactions energy: -238.490 where: short stacking energy: -111.616 Base-Backbone interact. energy: 0.186 local terms energy: -145.213990 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -34.284 flat angles P-C4'-P energy: -27.334 tors. eta vs tors. theta energy: -6.960 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: 9, replica: 7 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -270.484246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.484246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.484246 (E_RNA) where: Base-Base interactions energy: -120.577 where: short stacking energy: -76.932 Base-Backbone interact. energy: -1.676 local terms energy: -148.231416 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -38.036 flat angles C4'-P-C4' energy: -36.638 flat angles P-C4'-P energy: -22.324 tors. eta vs tors. theta energy: -9.659 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: 369 Temperature: 1.350000 Total energy: -274.051725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.051725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.051725 (E_RNA) where: Base-Base interactions energy: -143.234 where: short stacking energy: -101.140 Base-Backbone interact. energy: -0.144 local terms energy: -130.673335 where: bonds (distance) C4'-P energy: -31.265 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -36.494 flat angles P-C4'-P energy: -15.297 tors. eta vs tors. theta energy: -10.849 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: 1, replica: 6 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -813.838867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.838867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.838867 (E_RNA) where: Base-Base interactions energy: -552.007 where: short stacking energy: -240.033 Base-Backbone interact. energy: -0.058 local terms energy: -261.773209 where: bonds (distance) C4'-P energy: -51.148 bonds (distance) P-C4' energy: -50.926 flat angles C4'-P-C4' energy: -55.182 flat angles P-C4'-P energy: -33.808 tors. eta vs tors. theta energy: -70.709 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: 3 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -769.160760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.160760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.160760 (E_RNA) where: Base-Base interactions energy: -534.433 where: short stacking energy: -214.726 Base-Backbone interact. energy: -0.709 local terms energy: -234.019632 where: bonds (distance) C4'-P energy: -51.679 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -28.667 tors. eta vs tors. theta energy: -63.529 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: 2 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -743.036456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.036456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.036456 (E_RNA) where: Base-Base interactions energy: -502.309 where: short stacking energy: -217.167 Base-Backbone interact. energy: -0.789 local terms energy: -239.937960 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -47.320 flat angles C4'-P-C4' energy: -48.400 flat angles P-C4'-P energy: -33.370 tors. eta vs tors. theta energy: -65.465 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: 4, replica: 4 ===================================== Write number: 370 Temperature: 1.050000 Total energy: -668.433261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.433261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.433261 (E_RNA) where: Base-Base interactions energy: -460.028 where: short stacking energy: -196.346 Base-Backbone interact. energy: -0.279 local terms energy: -208.126676 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -48.244 flat angles P-C4'-P energy: -22.968 tors. eta vs tors. theta energy: -50.200 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: 5, replica: 9 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -671.037988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.037988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.037988 (E_RNA) where: Base-Base interactions energy: -457.604 where: short stacking energy: -193.877 Base-Backbone interact. energy: -0.968 local terms energy: -212.466452 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -40.748 flat angles C4'-P-C4' energy: -52.524 flat angles P-C4'-P energy: -25.057 tors. eta vs tors. theta energy: -55.741 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: 6, replica: 10 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -630.016242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.016242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.016242 (E_RNA) where: Base-Base interactions energy: -428.421 where: short stacking energy: -175.485 Base-Backbone interact. energy: -0.230 local terms energy: -201.364984 where: bonds (distance) C4'-P energy: -45.240 bonds (distance) P-C4' energy: -37.691 flat angles C4'-P-C4' energy: -45.718 flat angles P-C4'-P energy: -26.923 tors. eta vs tors. theta energy: -45.792 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: 8 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -502.024308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.024308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.024308 (E_RNA) where: Base-Base interactions energy: -317.503 where: short stacking energy: -155.307 Base-Backbone interact. energy: 0.155 local terms energy: -184.676426 where: bonds (distance) C4'-P energy: -27.249 bonds (distance) P-C4' energy: -43.120 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -28.664 tors. eta vs tors. theta energy: -41.700 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: 8, replica: 5 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -393.072033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.072033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.072033 (E_RNA) where: Base-Base interactions energy: -231.197 where: short stacking energy: -110.721 Base-Backbone interact. energy: -0.558 local terms energy: -161.317059 where: bonds (distance) C4'-P energy: -45.460 bonds (distance) P-C4' energy: -46.979 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -25.080 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -285.068999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.068999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.068999 (E_RNA) where: Base-Base interactions energy: -150.158 where: short stacking energy: -94.316 Base-Backbone interact. energy: -1.121 local terms energy: -133.789359 where: bonds (distance) C4'-P energy: -35.197 bonds (distance) P-C4' energy: -37.370 flat angles C4'-P-C4' energy: -25.050 flat angles P-C4'-P energy: -18.927 tors. eta vs tors. theta energy: -17.245 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: 10, replica: 7 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -242.263012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.263012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.263012 (E_RNA) where: Base-Base interactions energy: -109.750 where: short stacking energy: -67.374 Base-Backbone interact. energy: -1.457 local terms energy: -131.055766 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -37.341 flat angles P-C4'-P energy: -19.269 tors. eta vs tors. theta energy: 2.995 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: 1, replica: 6 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -808.353622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.353622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.353622 (E_RNA) where: Base-Base interactions energy: -557.739 where: short stacking energy: -243.704 Base-Backbone interact. energy: -0.163 local terms energy: -250.451646 where: bonds (distance) C4'-P energy: -46.706 bonds (distance) P-C4' energy: -43.458 flat angles C4'-P-C4' energy: -52.290 flat angles P-C4'-P energy: -35.295 tors. eta vs tors. theta energy: -72.703 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: 2, replica: 3 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -772.677345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.677345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.677345 (E_RNA) where: Base-Base interactions energy: -532.883 where: short stacking energy: -214.535 Base-Backbone interact. energy: -2.408 local terms energy: -237.386478 where: bonds (distance) C4'-P energy: -46.216 bonds (distance) P-C4' energy: -49.203 flat angles C4'-P-C4' energy: -44.429 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -63.118 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: 3, replica: 2 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -735.015659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.015659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.015659 (E_RNA) where: Base-Base interactions energy: -501.318 where: short stacking energy: -231.810 Base-Backbone interact. energy: -2.046 local terms energy: -231.651568 where: bonds (distance) C4'-P energy: -42.292 bonds (distance) P-C4' energy: -43.775 flat angles C4'-P-C4' energy: -49.515 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -69.652 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: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -667.079997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.079997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.079997 (E_RNA) where: Base-Base interactions energy: -464.073 where: short stacking energy: -195.565 Base-Backbone interact. energy: -0.893 local terms energy: -202.114227 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -23.757 tors. eta vs tors. theta energy: -52.632 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: 371 Temperature: 1.100000 Total energy: -669.976161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.976161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.976161 (E_RNA) where: Base-Base interactions energy: -453.894 where: short stacking energy: -182.950 Base-Backbone interact. energy: -0.535 local terms energy: -215.546986 where: bonds (distance) C4'-P energy: -41.536 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -51.716 flat angles P-C4'-P energy: -31.816 tors. eta vs tors. theta energy: -47.548 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: 10 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -619.257132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.257132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.257132 (E_RNA) where: Base-Base interactions energy: -415.089 where: short stacking energy: -189.556 Base-Backbone interact. energy: -0.740 local terms energy: -203.428505 where: bonds (distance) C4'-P energy: -39.738 bonds (distance) P-C4' energy: -34.597 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -23.352 tors. eta vs tors. theta energy: -61.794 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: 7, replica: 8 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -510.132282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.132282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.132282 (E_RNA) where: Base-Base interactions energy: -335.458 where: short stacking energy: -149.371 Base-Backbone interact. energy: -0.334 local terms energy: -174.340733 where: bonds (distance) C4'-P energy: -33.739 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -38.257 flat angles P-C4'-P energy: -24.799 tors. eta vs tors. theta energy: -35.650 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: 5 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -376.048322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.048322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.048322 (E_RNA) where: Base-Base interactions energy: -216.911 where: short stacking energy: -108.062 Base-Backbone interact. energy: 2.076 local terms energy: -161.213128 where: bonds (distance) C4'-P energy: -47.500 bonds (distance) P-C4' energy: -41.555 flat angles C4'-P-C4' energy: -38.901 flat angles P-C4'-P energy: -18.751 tors. eta vs tors. theta energy: -14.506 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: 9, replica: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -284.495653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.495653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.495653 (E_RNA) where: Base-Base interactions energy: -147.809 where: short stacking energy: -96.325 Base-Backbone interact. energy: -0.515 local terms energy: -136.172108 where: bonds (distance) C4'-P energy: -34.825 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -26.928 flat angles P-C4'-P energy: -26.721 tors. eta vs tors. theta energy: -13.182 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: 7 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -209.290524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.290524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.290524 (E_RNA) where: Base-Base interactions energy: -90.060 where: short stacking energy: -82.725 Base-Backbone interact. energy: -0.049 local terms energy: -119.181948 where: bonds (distance) C4'-P energy: -34.593 bonds (distance) P-C4' energy: -45.607 flat angles C4'-P-C4' energy: -30.473 flat angles P-C4'-P energy: -7.219 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: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -790.508263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.508263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.508263 (E_RNA) where: Base-Base interactions energy: -559.661 where: short stacking energy: -231.047 Base-Backbone interact. energy: -0.711 local terms energy: -230.136611 where: bonds (distance) C4'-P energy: -36.354 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -64.857 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: 6 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -806.147784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.147784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.147784 (E_RNA) where: Base-Base interactions energy: -546.631 where: short stacking energy: -251.413 Base-Backbone interact. energy: -0.431 local terms energy: -259.085624 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -45.871 flat angles C4'-P-C4' energy: -49.701 flat angles P-C4'-P energy: -41.477 tors. eta vs tors. theta energy: -78.235 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: 3, replica: 2 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -740.267702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.267702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.267702 (E_RNA) where: Base-Base interactions energy: -508.451 where: short stacking energy: -218.697 Base-Backbone interact. energy: -0.359 local terms energy: -231.456989 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -54.901 flat angles C4'-P-C4' energy: -41.938 flat angles P-C4'-P energy: -35.372 tors. eta vs tors. theta energy: -60.938 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: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -680.713186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.713186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.713186 (E_RNA) where: Base-Base interactions energy: -475.119 where: short stacking energy: -198.729 Base-Backbone interact. energy: -1.034 local terms energy: -204.560055 where: bonds (distance) C4'-P energy: -38.352 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -45.977 flat angles P-C4'-P energy: -30.035 tors. eta vs tors. theta energy: -47.630 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: 5, replica: 4 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -674.056382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.056382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.056382 (E_RNA) where: Base-Base interactions energy: -484.162 where: short stacking energy: -187.524 Base-Backbone interact. energy: -2.319 local terms energy: -187.575888 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -34.524 flat angles C4'-P-C4' energy: -46.272 flat angles P-C4'-P energy: -24.188 tors. eta vs tors. theta energy: -52.887 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: 372 Temperature: 1.150000 Total energy: -587.605035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.605035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.605035 (E_RNA) where: Base-Base interactions energy: -398.613 where: short stacking energy: -175.798 Base-Backbone interact. energy: -0.425 local terms energy: -188.567080 where: bonds (distance) C4'-P energy: -29.856 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -40.997 flat angles P-C4'-P energy: -25.252 tors. eta vs tors. theta energy: -53.829 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: 7, replica: 8 ===================================== Write number: 372 Temperature: 1.200000 Total energy: -492.868946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.868946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.868946 (E_RNA) where: Base-Base interactions energy: -321.788 where: short stacking energy: -150.983 Base-Backbone interact. energy: -0.286 local terms energy: -170.794506 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -40.512 flat angles C4'-P-C4' energy: -38.118 flat angles P-C4'-P energy: -19.912 tors. eta vs tors. theta energy: -34.098 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: 5 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -383.941749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.941749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.941749 (E_RNA) where: Base-Base interactions energy: -221.457 where: short stacking energy: -112.466 Base-Backbone interact. energy: -0.102 local terms energy: -162.383347 where: bonds (distance) C4'-P energy: -40.277 bonds (distance) P-C4' energy: -47.964 flat angles C4'-P-C4' energy: -44.000 flat angles P-C4'-P energy: -13.078 tors. eta vs tors. theta energy: -17.064 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: 1 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -303.319084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.319084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.319084 (E_RNA) where: Base-Base interactions energy: -146.057 where: short stacking energy: -97.031 Base-Backbone interact. energy: -0.409 local terms energy: -156.853294 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -30.746 flat angles C4'-P-C4' energy: -37.844 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: -19.824 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: 10, replica: 7 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -194.153690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.153690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.153690 (E_RNA) where: Base-Base interactions energy: -71.903 where: short stacking energy: -45.125 Base-Backbone interact. energy: 1.940 local terms energy: -124.190876 where: bonds (distance) C4'-P energy: -32.571 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -26.547 flat angles P-C4'-P energy: -26.791 tors. eta vs tors. theta energy: 5.723 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: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -782.789134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.789134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.789134 (E_RNA) where: Base-Base interactions energy: -528.062 where: short stacking energy: -216.368 Base-Backbone interact. energy: 2.610 local terms energy: -257.337005 where: bonds (distance) C4'-P energy: -54.647 bonds (distance) P-C4' energy: -46.939 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -41.076 tors. eta vs tors. theta energy: -62.313 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: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -805.397158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -805.397158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -805.397158 (E_RNA) where: Base-Base interactions energy: -552.469 where: short stacking energy: -241.689 Base-Backbone interact. energy: -0.669 local terms energy: -252.258612 where: bonds (distance) C4'-P energy: -50.090 bonds (distance) P-C4' energy: -45.581 flat angles C4'-P-C4' energy: -52.877 flat angles P-C4'-P energy: -26.958 tors. eta vs tors. theta energy: -76.753 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: 2 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -743.565070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.565070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.565070 (E_RNA) where: Base-Base interactions energy: -507.069 where: short stacking energy: -231.694 Base-Backbone interact. energy: 0.082 local terms energy: -236.577411 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -50.199 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -64.078 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: 4 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -687.285584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.285584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.285584 (E_RNA) where: Base-Base interactions energy: -478.180 where: short stacking energy: -192.793 Base-Backbone interact. energy: -1.593 local terms energy: -207.513361 where: bonds (distance) C4'-P energy: -41.285 bonds (distance) P-C4' energy: -37.649 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -27.929 tors. eta vs tors. theta energy: -52.133 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: 5, replica: 9 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -648.602415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.602415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.602415 (E_RNA) where: Base-Base interactions energy: -432.927 where: short stacking energy: -200.301 Base-Backbone interact. energy: 0.662 local terms energy: -216.336998 where: bonds (distance) C4'-P energy: -48.906 bonds (distance) P-C4' energy: -42.694 flat angles C4'-P-C4' energy: -43.518 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -50.282 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: 373 Temperature: 1.150000 Total energy: -598.679147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.679147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.679147 (E_RNA) where: Base-Base interactions energy: -400.946 where: short stacking energy: -191.506 Base-Backbone interact. energy: -0.243 local terms energy: -197.489719 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -39.877 flat angles P-C4'-P energy: -25.354 tors. eta vs tors. theta energy: -49.988 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: 8 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -524.940708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.940708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.940708 (E_RNA) where: Base-Base interactions energy: -337.503 where: short stacking energy: -147.287 Base-Backbone interact. energy: 0.791 local terms energy: -188.228479 where: bonds (distance) C4'-P energy: -32.092 bonds (distance) P-C4' energy: -36.426 flat angles C4'-P-C4' energy: -36.336 flat angles P-C4'-P energy: -37.721 tors. eta vs tors. theta energy: -45.653 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: 8, replica: 5 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -401.795482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.795482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.795482 (E_RNA) where: Base-Base interactions energy: -253.979 where: short stacking energy: -132.315 Base-Backbone interact. energy: -0.958 local terms energy: -146.857917 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -32.970 flat angles C4'-P-C4' energy: -30.071 flat angles P-C4'-P energy: -25.750 tors. eta vs tors. theta energy: -16.227 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: 1 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -274.546306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.546306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.546306 (E_RNA) where: Base-Base interactions energy: -138.076 where: short stacking energy: -96.013 Base-Backbone interact. energy: 1.607 local terms energy: -138.076836 where: bonds (distance) C4'-P energy: -33.696 bonds (distance) P-C4' energy: -36.500 flat angles C4'-P-C4' energy: -35.489 flat angles P-C4'-P energy: -15.266 tors. eta vs tors. theta energy: -17.126 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: 10, replica: 7 ===================================== Write number: 373 Temperature: 1.350000 Total energy: -194.358141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.358141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.358141 (E_RNA) where: Base-Base interactions energy: -49.251 where: short stacking energy: -48.189 Base-Backbone interact. energy: 2.681 local terms energy: -147.788256 where: bonds (distance) C4'-P energy: -42.594 bonds (distance) P-C4' energy: -47.693 flat angles C4'-P-C4' energy: -38.532 flat angles P-C4'-P energy: -9.790 tors. eta vs tors. theta energy: -9.180 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: 1, replica: 6 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -823.628204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.628204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.628204 (E_RNA) where: Base-Base interactions energy: -558.190 where: short stacking energy: -256.641 Base-Backbone interact. energy: -0.796 local terms energy: -264.641624 where: bonds (distance) C4'-P energy: -46.035 bonds (distance) P-C4' energy: -44.031 flat angles C4'-P-C4' energy: -58.415 flat angles P-C4'-P energy: -38.942 tors. eta vs tors. theta energy: -77.219 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: 3 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -782.298681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.298681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.298681 (E_RNA) where: Base-Base interactions energy: -548.876 where: short stacking energy: -215.803 Base-Backbone interact. energy: -1.444 local terms energy: -231.979371 where: bonds (distance) C4'-P energy: -40.685 bonds (distance) P-C4' energy: -40.334 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -38.266 tors. eta vs tors. theta energy: -64.614 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: 2 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -749.166648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.166648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.166648 (E_RNA) where: Base-Base interactions energy: -506.331 where: short stacking energy: -229.704 Base-Backbone interact. energy: -0.362 local terms energy: -242.473589 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -52.521 flat angles C4'-P-C4' energy: -55.128 flat angles P-C4'-P energy: -29.213 tors. eta vs tors. theta energy: -66.133 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: 4, replica: 4 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -690.473488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.473488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.473488 (E_RNA) where: Base-Base interactions energy: -477.449 where: short stacking energy: -198.332 Base-Backbone interact. energy: -0.768 local terms energy: -212.256227 where: bonds (distance) C4'-P energy: -37.591 bonds (distance) P-C4' energy: -44.233 flat angles C4'-P-C4' energy: -47.662 flat angles P-C4'-P energy: -33.030 tors. eta vs tors. theta energy: -49.739 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: 5, replica: 9 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -680.319251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.319251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.319251 (E_RNA) where: Base-Base interactions energy: -468.345 where: short stacking energy: -200.175 Base-Backbone interact. energy: -1.108 local terms energy: -210.865917 where: bonds (distance) C4'-P energy: -42.384 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -40.908 flat angles P-C4'-P energy: -25.393 tors. eta vs tors. theta energy: -54.823 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: 6, replica: 10 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -612.921704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.921704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.921704 (E_RNA) where: Base-Base interactions energy: -393.457 where: short stacking energy: -184.687 Base-Backbone interact. energy: -0.071 local terms energy: -219.393663 where: bonds (distance) C4'-P energy: -44.120 bonds (distance) P-C4' energy: -43.197 flat angles C4'-P-C4' energy: -45.447 flat angles P-C4'-P energy: -25.826 tors. eta vs tors. theta energy: -60.804 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: 8 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -511.373033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.373033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.373033 (E_RNA) where: Base-Base interactions energy: -334.983 where: short stacking energy: -148.524 Base-Backbone interact. energy: 2.828 local terms energy: -179.217996 where: bonds (distance) C4'-P energy: -40.318 bonds (distance) P-C4' energy: -35.030 flat angles C4'-P-C4' energy: -42.323 flat angles P-C4'-P energy: -24.260 tors. eta vs tors. theta energy: -37.288 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: 8, replica: 5 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -399.054794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.054794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.054794 (E_RNA) where: Base-Base interactions energy: -243.671 where: short stacking energy: -114.949 Base-Backbone interact. energy: -2.045 local terms energy: -153.338945 where: bonds (distance) C4'-P energy: -41.558 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -36.464 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -15.471 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: 1 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -271.332269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.332269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.332269 (E_RNA) where: Base-Base interactions energy: -146.517 where: short stacking energy: -83.400 Base-Backbone interact. energy: -0.608 local terms energy: -124.207049 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -25.363 flat angles P-C4'-P energy: -12.239 tors. eta vs tors. theta energy: -14.817 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: 10, replica: 7 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -198.980579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.980579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.980579 (E_RNA) where: Base-Base interactions energy: -73.489 where: short stacking energy: -48.640 Base-Backbone interact. energy: -0.662 local terms energy: -124.830134 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -35.071 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -17.904 tors. eta vs tors. theta energy: 7.787 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: 6 ===================================== Write number: 375 Temperature: 0.900000 Total energy: -817.395227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.395227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.395227 (E_RNA) where: Base-Base interactions energy: -555.004 where: short stacking energy: -242.445 Base-Backbone interact. energy: -0.106 local terms energy: -262.285324 where: bonds (distance) C4'-P energy: -45.474 bonds (distance) P-C4' energy: -46.164 flat angles C4'-P-C4' energy: -56.559 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -78.674 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: 3 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -783.595971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.595971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.595971 (E_RNA) where: Base-Base interactions energy: -536.239 where: short stacking energy: -218.270 Base-Backbone interact. energy: -1.662 local terms energy: -245.695071 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -52.834 flat angles C4'-P-C4' energy: -45.219 flat angles P-C4'-P energy: -34.979 tors. eta vs tors. theta energy: -68.953 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: 3, replica: 2 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -738.164476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.164476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.164476 (E_RNA) where: Base-Base interactions energy: -502.981 where: short stacking energy: -228.436 Base-Backbone interact. energy: -0.621 local terms energy: -234.563375 where: bonds (distance) C4'-P energy: -43.037 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -55.769 flat angles P-C4'-P energy: -25.042 tors. eta vs tors. theta energy: -66.491 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: 4, replica: 9 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -690.298824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.298824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.298824 (E_RNA) where: Base-Base interactions energy: -474.750 where: short stacking energy: -198.139 Base-Backbone interact. energy: -0.833 local terms energy: -214.715407 where: bonds (distance) C4'-P energy: -39.947 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -50.444 flat angles P-C4'-P energy: -32.715 tors. eta vs tors. theta energy: -48.812 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: 5, replica: 4 ===================================== Write number: 375 Temperature: 1.100000 Total energy: -676.214219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.214219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.214219 (E_RNA) where: Base-Base interactions energy: -463.799 where: short stacking energy: -184.930 Base-Backbone interact. energy: -0.136 local terms energy: -212.279917 where: bonds (distance) C4'-P energy: -33.872 bonds (distance) P-C4' energy: -49.763 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -32.925 tors. eta vs tors. theta energy: -52.026 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: 6, replica: 10 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -580.156102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.156102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.156102 (E_RNA) where: Base-Base interactions energy: -375.151 where: short stacking energy: -167.186 Base-Backbone interact. energy: -0.598 local terms energy: -204.407795 where: bonds (distance) C4'-P energy: -37.247 bonds (distance) P-C4' energy: -46.894 flat angles C4'-P-C4' energy: -43.003 flat angles P-C4'-P energy: -26.478 tors. eta vs tors. theta energy: -50.786 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: 8 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -546.345420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.345420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.345420 (E_RNA) where: Base-Base interactions energy: -355.295 where: short stacking energy: -167.769 Base-Backbone interact. energy: -0.793 local terms energy: -190.256915 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -44.513 flat angles P-C4'-P energy: -28.324 tors. eta vs tors. theta energy: -46.076 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: 8, replica: 5 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -415.577891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.577891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.577891 (E_RNA) where: Base-Base interactions energy: -237.561 where: short stacking energy: -111.033 Base-Backbone interact. energy: 4.972 local terms energy: -182.989221 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -46.137 flat angles P-C4'-P energy: -39.240 tors. eta vs tors. theta energy: -16.713 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: 1 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -275.276990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.276990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.276990 (E_RNA) where: Base-Base interactions energy: -145.134 where: short stacking energy: -84.446 Base-Backbone interact. energy: -1.211 local terms energy: -128.932856 where: bonds (distance) C4'-P energy: -35.955 bonds (distance) P-C4' energy: -36.608 flat angles C4'-P-C4' energy: -34.342 flat angles P-C4'-P energy: -13.479 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: 10, replica: 7 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -192.991352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.991352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.991352 (E_RNA) where: Base-Base interactions energy: -90.553 where: short stacking energy: -83.162 Base-Backbone interact. energy: 0.246 local terms energy: -102.684297 where: bonds (distance) C4'-P energy: -27.776 bonds (distance) P-C4' energy: -30.771 flat angles C4'-P-C4' energy: -29.468 flat angles P-C4'-P energy: -16.225 tors. eta vs tors. theta energy: 1.555 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: 6 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -818.195780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.195780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.195780 (E_RNA) where: Base-Base interactions energy: -547.509 where: short stacking energy: -241.530 Base-Backbone interact. energy: -0.164 local terms energy: -270.522859 where: bonds (distance) C4'-P energy: -47.259 bonds (distance) P-C4' energy: -50.079 flat angles C4'-P-C4' energy: -57.005 flat angles P-C4'-P energy: -39.383 tors. eta vs tors. theta energy: -76.797 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: 2, replica: 3 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -774.746337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.746337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.746337 (E_RNA) where: Base-Base interactions energy: -545.611 where: short stacking energy: -225.985 Base-Backbone interact. energy: -2.614 local terms energy: -226.521281 where: bonds (distance) C4'-P energy: -40.215 bonds (distance) P-C4' energy: -38.948 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -36.092 tors. eta vs tors. theta energy: -64.496 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: 3, replica: 2 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -747.791975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.791975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.791975 (E_RNA) where: Base-Base interactions energy: -505.829 where: short stacking energy: -227.119 Base-Backbone interact. energy: -0.404 local terms energy: -241.559289 where: bonds (distance) C4'-P energy: -48.345 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -51.611 flat angles P-C4'-P energy: -33.663 tors. eta vs tors. theta energy: -63.190 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: 9 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -689.388268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.388268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.388268 (E_RNA) where: Base-Base interactions energy: -478.396 where: short stacking energy: -211.744 Base-Backbone interact. energy: 0.514 local terms energy: -211.505909 where: bonds (distance) C4'-P energy: -42.728 bonds (distance) P-C4' energy: -36.366 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -30.493 tors. eta vs tors. theta energy: -55.372 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: 5, replica: 4 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -668.613292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.613292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.613292 (E_RNA) where: Base-Base interactions energy: -461.680 where: short stacking energy: -185.908 Base-Backbone interact. energy: -1.338 local terms energy: -205.596216 where: bonds (distance) C4'-P energy: -38.772 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -40.958 flat angles P-C4'-P energy: -31.790 tors. eta vs tors. theta energy: -51.431 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: 6, replica: 10 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -580.438307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.438307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.438307 (E_RNA) where: Base-Base interactions energy: -371.508 where: short stacking energy: -165.780 Base-Backbone interact. energy: -0.942 local terms energy: -207.989236 where: bonds (distance) C4'-P energy: -44.675 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -43.092 flat angles P-C4'-P energy: -28.375 tors. eta vs tors. theta energy: -49.140 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: 7, replica: 8 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -537.181163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.181163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.181163 (E_RNA) where: Base-Base interactions energy: -341.198 where: short stacking energy: -159.340 Base-Backbone interact. energy: -0.123 local terms energy: -195.860470 where: bonds (distance) C4'-P energy: -35.186 bonds (distance) P-C4' energy: -47.624 flat angles C4'-P-C4' energy: -39.230 flat angles P-C4'-P energy: -25.921 tors. eta vs tors. theta energy: -47.899 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: 5 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -397.462468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.462468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.462468 (E_RNA) where: Base-Base interactions energy: -242.390 where: short stacking energy: -121.248 Base-Backbone interact. energy: -0.906 local terms energy: -154.166213 where: bonds (distance) C4'-P energy: -29.320 bonds (distance) P-C4' energy: -39.152 flat angles C4'-P-C4' energy: -39.689 flat angles P-C4'-P energy: -25.873 tors. eta vs tors. theta energy: -20.132 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: 9, replica: 1 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -268.682532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.682532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.682532 (E_RNA) where: Base-Base interactions energy: -124.433 where: short stacking energy: -73.959 Base-Backbone interact. energy: -0.779 local terms energy: -143.470319 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -37.640 flat angles P-C4'-P energy: -20.350 tors. eta vs tors. theta energy: -6.832 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: 10, replica: 7 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -204.374520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.374520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.374520 (E_RNA) where: Base-Base interactions energy: -75.652 where: short stacking energy: -69.733 Base-Backbone interact. energy: 0.612 local terms energy: -129.335043 where: bonds (distance) C4'-P energy: -49.773 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -30.339 flat angles P-C4'-P energy: -15.347 tors. eta vs tors. theta energy: 1.823 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: 1, replica: 6 ===================================== Write number: 377 Temperature: 0.900000 Total energy: -810.501815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.501815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.501815 (E_RNA) where: Base-Base interactions energy: -555.510 where: short stacking energy: -241.553 Base-Backbone interact. energy: 0.179 local terms energy: -255.170478 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -54.228 flat angles P-C4'-P energy: -41.125 tors. eta vs tors. theta energy: -72.094 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: 2 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -770.130752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.130752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.130752 (E_RNA) where: Base-Base interactions energy: -523.286 where: short stacking energy: -227.582 Base-Backbone interact. energy: -0.509 local terms energy: -246.336437 where: bonds (distance) C4'-P energy: -50.222 bonds (distance) P-C4' energy: -49.317 flat angles C4'-P-C4' energy: -49.511 flat angles P-C4'-P energy: -28.450 tors. eta vs tors. theta energy: -68.836 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: 3, replica: 3 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -767.284681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.284681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.284681 (E_RNA) where: Base-Base interactions energy: -538.333 where: short stacking energy: -221.047 Base-Backbone interact. energy: -0.459 local terms energy: -228.492642 where: bonds (distance) C4'-P energy: -36.061 bonds (distance) P-C4' energy: -41.889 flat angles C4'-P-C4' energy: -49.496 flat angles P-C4'-P energy: -33.034 tors. eta vs tors. theta energy: -68.013 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: 4 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -709.462301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.462301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.462301 (E_RNA) where: Base-Base interactions energy: -483.862 where: short stacking energy: -201.728 Base-Backbone interact. energy: -0.657 local terms energy: -224.943347 where: bonds (distance) C4'-P energy: -52.566 bonds (distance) P-C4' energy: -36.005 flat angles C4'-P-C4' energy: -51.249 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -53.341 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: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -667.125890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.125890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.125890 (E_RNA) where: Base-Base interactions energy: -459.522 where: short stacking energy: -183.633 Base-Backbone interact. energy: -0.732 local terms energy: -206.871771 where: bonds (distance) C4'-P energy: -29.979 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -49.341 flat angles P-C4'-P energy: -35.604 tors. eta vs tors. theta energy: -49.171 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: 6, replica: 10 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -593.566546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.566546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.566546 (E_RNA) where: Base-Base interactions energy: -404.376 where: short stacking energy: -178.130 Base-Backbone interact. energy: -0.385 local terms energy: -188.805603 where: bonds (distance) C4'-P energy: -33.704 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -27.022 tors. eta vs tors. theta energy: -52.098 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: 7, replica: 8 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -500.718447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.718447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.718447 (E_RNA) where: Base-Base interactions energy: -320.182 where: short stacking energy: -136.977 Base-Backbone interact. energy: -1.241 local terms energy: -179.295908 where: bonds (distance) C4'-P energy: -38.083 bonds (distance) P-C4' energy: -33.487 flat angles C4'-P-C4' energy: -42.390 flat angles P-C4'-P energy: -24.608 tors. eta vs tors. theta energy: -40.727 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: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -399.942310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.942310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.942310 (E_RNA) where: Base-Base interactions energy: -233.739 where: short stacking energy: -123.091 Base-Backbone interact. energy: -1.260 local terms energy: -164.943279 where: bonds (distance) C4'-P energy: -37.728 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -46.619 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -19.045 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: 377 Temperature: 1.300000 Total energy: -272.850830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.850830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.850830 (E_RNA) where: Base-Base interactions energy: -123.260 where: short stacking energy: -77.992 Base-Backbone interact. energy: 0.022 local terms energy: -149.612473 where: bonds (distance) C4'-P energy: -39.486 bonds (distance) P-C4' energy: -43.778 flat angles C4'-P-C4' energy: -38.428 flat angles P-C4'-P energy: -17.210 tors. eta vs tors. theta energy: -10.711 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: 7 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -188.454862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.454862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.454862 (E_RNA) where: Base-Base interactions energy: -65.137 where: short stacking energy: -50.288 Base-Backbone interact. energy: 2.674 local terms energy: -125.991656 where: bonds (distance) C4'-P energy: -42.546 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -24.539 flat angles P-C4'-P energy: -18.813 tors. eta vs tors. theta energy: 2.007 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: 1, replica: 6 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -818.246521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.246521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.246521 (E_RNA) where: Base-Base interactions energy: -561.970 where: short stacking energy: -247.723 Base-Backbone interact. energy: 0.039 local terms energy: -256.315637 where: bonds (distance) C4'-P energy: -43.264 bonds (distance) P-C4' energy: -47.696 flat angles C4'-P-C4' energy: -55.806 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -75.629 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: 2 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -776.811357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.811357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.811357 (E_RNA) where: Base-Base interactions energy: -539.540 where: short stacking energy: -246.529 Base-Backbone interact. energy: -0.242 local terms energy: -237.029136 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -37.840 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -37.767 tors. eta vs tors. theta energy: -72.268 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: 3 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -771.643277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.643277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.643277 (E_RNA) where: Base-Base interactions energy: -538.684 where: short stacking energy: -207.942 Base-Backbone interact. energy: -1.326 local terms energy: -231.633744 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -35.253 tors. eta vs tors. theta energy: -62.661 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: 4, replica: 4 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -692.747068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.747068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.747068 (E_RNA) where: Base-Base interactions energy: -470.757 where: short stacking energy: -210.159 Base-Backbone interact. energy: -0.612 local terms energy: -221.377211 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -47.510 flat angles C4'-P-C4' energy: -42.163 flat angles P-C4'-P energy: -32.008 tors. eta vs tors. theta energy: -59.544 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: 9 ===================================== Write number: 378 Temperature: 1.100000 Total energy: -681.224963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.224963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.224963 (E_RNA) where: Base-Base interactions energy: -445.955 where: short stacking energy: -186.350 Base-Backbone interact. energy: -0.575 local terms energy: -234.695397 where: bonds (distance) C4'-P energy: -46.589 bonds (distance) P-C4' energy: -46.841 flat angles C4'-P-C4' energy: -52.878 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -55.919 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: 6, replica: 10 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -574.130188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.130188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.130188 (E_RNA) where: Base-Base interactions energy: -369.820 where: short stacking energy: -170.823 Base-Backbone interact. energy: -0.426 local terms energy: -203.884554 where: bonds (distance) C4'-P energy: -43.006 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -48.988 flat angles P-C4'-P energy: -28.426 tors. eta vs tors. theta energy: -46.753 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: 7, replica: 8 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -495.897114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.897114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.897114 (E_RNA) where: Base-Base interactions energy: -321.109 where: short stacking energy: -136.557 Base-Backbone interact. energy: 0.313 local terms energy: -175.101590 where: bonds (distance) C4'-P energy: -35.494 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -43.956 flat angles P-C4'-P energy: -30.087 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: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -386.368420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.368420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.368420 (E_RNA) where: Base-Base interactions energy: -230.293 where: short stacking energy: -116.820 Base-Backbone interact. energy: 1.001 local terms energy: -157.077023 where: bonds (distance) C4'-P energy: -35.284 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -43.791 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -8.362 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: 9, replica: 1 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -263.917348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.917348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.917348 (E_RNA) where: Base-Base interactions energy: -103.851 where: short stacking energy: -66.247 Base-Backbone interact. energy: -0.616 local terms energy: -159.450628 where: bonds (distance) C4'-P energy: -43.252 bonds (distance) P-C4' energy: -46.421 flat angles C4'-P-C4' energy: -40.905 flat angles P-C4'-P energy: -22.552 tors. eta vs tors. theta energy: -6.320 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: 10, replica: 7 ===================================== Write number: 378 Temperature: 1.350000 Total energy: -204.485724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.485724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.485724 (E_RNA) where: Base-Base interactions energy: -67.058 where: short stacking energy: -55.129 Base-Backbone interact. energy: -2.232 local terms energy: -135.195839 where: bonds (distance) C4'-P energy: -36.439 bonds (distance) P-C4' energy: -35.547 flat angles C4'-P-C4' energy: -39.353 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -4.759 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: 6 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -811.934975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.934975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.934975 (E_RNA) where: Base-Base interactions energy: -567.413 where: short stacking energy: -256.642 Base-Backbone interact. energy: 0.792 local terms energy: -245.314682 where: bonds (distance) C4'-P energy: -38.356 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -53.320 flat angles P-C4'-P energy: -35.567 tors. eta vs tors. theta energy: -77.226 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: 2, replica: 3 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -790.419230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.419230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.419230 (E_RNA) where: Base-Base interactions energy: -551.188 where: short stacking energy: -221.475 Base-Backbone interact. energy: 1.532 local terms energy: -240.762997 where: bonds (distance) C4'-P energy: -45.851 bonds (distance) P-C4' energy: -52.587 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -30.646 tors. eta vs tors. theta energy: -63.984 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: 3, replica: 2 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -747.164990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.164990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.164990 (E_RNA) where: Base-Base interactions energy: -513.138 where: short stacking energy: -223.915 Base-Backbone interact. energy: -0.288 local terms energy: -233.738870 where: bonds (distance) C4'-P energy: -44.521 bonds (distance) P-C4' energy: -49.520 flat angles C4'-P-C4' energy: -40.180 flat angles P-C4'-P energy: -29.500 tors. eta vs tors. theta energy: -70.017 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: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -712.560739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.560739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.560739 (E_RNA) where: Base-Base interactions energy: -489.232 where: short stacking energy: -198.196 Base-Backbone interact. energy: -0.589 local terms energy: -222.739440 where: bonds (distance) C4'-P energy: -47.725 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -41.991 flat angles P-C4'-P energy: -23.947 tors. eta vs tors. theta energy: -61.093 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: 4 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -679.520243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.520243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.520243 (E_RNA) where: Base-Base interactions energy: -460.952 where: short stacking energy: -197.452 Base-Backbone interact. energy: -0.357 local terms energy: -218.211748 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -45.283 flat angles C4'-P-C4' energy: -47.898 flat angles P-C4'-P energy: -24.236 tors. eta vs tors. theta energy: -58.632 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: 10 ===================================== Write number: 379 Temperature: 1.150000 Total energy: -594.468295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.468295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.468295 (E_RNA) where: Base-Base interactions energy: -387.802 where: short stacking energy: -172.285 Base-Backbone interact. energy: -0.332 local terms energy: -206.334009 where: bonds (distance) C4'-P energy: -38.647 bonds (distance) P-C4' energy: -38.062 flat angles C4'-P-C4' energy: -42.138 flat angles P-C4'-P energy: -36.370 tors. eta vs tors. theta energy: -51.117 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: 7, replica: 8 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -494.307709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.307709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.307709 (E_RNA) where: Base-Base interactions energy: -331.892 where: short stacking energy: -135.122 Base-Backbone interact. energy: 0.594 local terms energy: -163.010177 where: bonds (distance) C4'-P energy: -40.435 bonds (distance) P-C4' energy: -34.812 flat angles C4'-P-C4' energy: -39.183 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -21.708 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: 8, replica: 5 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -423.769620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.769620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.769620 (E_RNA) where: Base-Base interactions energy: -266.494 where: short stacking energy: -126.096 Base-Backbone interact. energy: -0.510 local terms energy: -156.765486 where: bonds (distance) C4'-P energy: -35.964 bonds (distance) P-C4' energy: -40.942 flat angles C4'-P-C4' energy: -35.935 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -20.919 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: 1 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -285.198793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.198793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.198793 (E_RNA) where: Base-Base interactions energy: -139.017 where: short stacking energy: -88.549 Base-Backbone interact. energy: -1.349 local terms energy: -144.832421 where: bonds (distance) C4'-P energy: -27.682 bonds (distance) P-C4' energy: -37.212 flat angles C4'-P-C4' energy: -41.909 flat angles P-C4'-P energy: -21.962 tors. eta vs tors. theta energy: -16.067 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: 7 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -195.133185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.133185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.133185 (E_RNA) where: Base-Base interactions energy: -64.203 where: short stacking energy: -58.246 Base-Backbone interact. energy: 2.180 local terms energy: -133.110479 where: bonds (distance) C4'-P energy: -33.736 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -35.228 flat angles P-C4'-P energy: -15.892 tors. eta vs tors. theta energy: -5.415 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: 1, replica: 6 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -818.612500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.612500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.612500 (E_RNA) where: Base-Base interactions energy: -558.787 where: short stacking energy: -245.304 Base-Backbone interact. energy: 0.714 local terms energy: -260.539209 where: bonds (distance) C4'-P energy: -36.286 bonds (distance) P-C4' energy: -51.045 flat angles C4'-P-C4' energy: -54.539 flat angles P-C4'-P energy: -42.146 tors. eta vs tors. theta energy: -76.523 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: 3 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -792.455133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.455133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.455133 (E_RNA) where: Base-Base interactions energy: -554.366 where: short stacking energy: -223.742 Base-Backbone interact. energy: 0.966 local terms energy: -239.055374 where: bonds (distance) C4'-P energy: -43.382 bonds (distance) P-C4' energy: -49.218 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -26.779 tors. eta vs tors. theta energy: -67.479 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: 3, replica: 2 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -747.769231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.769231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.769231 (E_RNA) where: Base-Base interactions energy: -512.762 where: short stacking energy: -224.526 Base-Backbone interact. energy: 0.165 local terms energy: -235.172006 where: bonds (distance) C4'-P energy: -45.278 bonds (distance) P-C4' energy: -47.495 flat angles C4'-P-C4' energy: -48.792 flat angles P-C4'-P energy: -27.953 tors. eta vs tors. theta energy: -65.654 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: 4, replica: 9 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -696.509061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.509061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.509061 (E_RNA) where: Base-Base interactions energy: -496.297 where: short stacking energy: -205.939 Base-Backbone interact. energy: -0.557 local terms energy: -199.654761 where: bonds (distance) C4'-P energy: -24.733 bonds (distance) P-C4' energy: -37.389 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -28.950 tors. eta vs tors. theta energy: -61.028 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: 5, replica: 4 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -661.826819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.826819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.826819 (E_RNA) where: Base-Base interactions energy: -452.895 where: short stacking energy: -188.861 Base-Backbone interact. energy: -0.755 local terms energy: -208.176939 where: bonds (distance) C4'-P energy: -43.462 bonds (distance) P-C4' energy: -40.455 flat angles C4'-P-C4' energy: -42.890 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -50.728 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: 6, replica: 10 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -588.154540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.154540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.154540 (E_RNA) where: Base-Base interactions energy: -377.170 where: short stacking energy: -173.486 Base-Backbone interact. energy: 0.313 local terms energy: -211.297439 where: bonds (distance) C4'-P energy: -44.556 bonds (distance) P-C4' energy: -42.174 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -33.063 tors. eta vs tors. theta energy: -49.026 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: 7, replica: 8 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -505.753393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.753393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.753393 (E_RNA) where: Base-Base interactions energy: -327.670 where: short stacking energy: -145.485 Base-Backbone interact. energy: -1.022 local terms energy: -177.061230 where: bonds (distance) C4'-P energy: -40.064 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -35.868 flat angles P-C4'-P energy: -17.022 tors. eta vs tors. theta energy: -39.740 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: 8, replica: 5 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -412.205828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.205828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.205828 (E_RNA) where: Base-Base interactions energy: -238.592 where: short stacking energy: -119.111 Base-Backbone interact. energy: -0.350 local terms energy: -173.263726 where: bonds (distance) C4'-P energy: -49.710 bonds (distance) P-C4' energy: -46.072 flat angles C4'-P-C4' energy: -26.256 flat angles P-C4'-P energy: -25.396 tors. eta vs tors. theta energy: -25.830 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: 380 Temperature: 1.300000 Total energy: -317.247499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.247499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.247499 (E_RNA) where: Base-Base interactions energy: -151.489 where: short stacking energy: -93.094 Base-Backbone interact. energy: -1.074 local terms energy: -164.683643 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -31.414 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -21.004 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: 10, replica: 7 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -190.510937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.510937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.510937 (E_RNA) where: Base-Base interactions energy: -86.048 where: short stacking energy: -62.172 Base-Backbone interact. energy: -0.677 local terms energy: -103.786341 where: bonds (distance) C4'-P energy: -36.603 bonds (distance) P-C4' energy: -38.060 flat angles C4'-P-C4' energy: -30.242 flat angles P-C4'-P energy: -8.145 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: 1, replica: 6 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -823.486243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.486243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.486243 (E_RNA) where: Base-Base interactions energy: -551.807 where: short stacking energy: -246.339 Base-Backbone interact. energy: -0.098 local terms energy: -271.581159 where: bonds (distance) C4'-P energy: -51.017 bonds (distance) P-C4' energy: -49.766 flat angles C4'-P-C4' energy: -58.946 flat angles P-C4'-P energy: -31.313 tors. eta vs tors. theta energy: -80.539 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: 2, replica: 3 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -781.094108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.094108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.094108 (E_RNA) where: Base-Base interactions energy: -539.602 where: short stacking energy: -236.705 Base-Backbone interact. energy: -1.235 local terms energy: -240.257428 where: bonds (distance) C4'-P energy: -44.947 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -46.010 flat angles P-C4'-P energy: -38.604 tors. eta vs tors. theta energy: -69.955 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: 3, replica: 2 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -756.519040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.519040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.519040 (E_RNA) where: Base-Base interactions energy: -518.402 where: short stacking energy: -226.233 Base-Backbone interact. energy: 2.449 local terms energy: -240.565472 where: bonds (distance) C4'-P energy: -38.242 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -53.628 flat angles P-C4'-P energy: -37.157 tors. eta vs tors. theta energy: -68.318 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: 4, replica: 9 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -729.775048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.775048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.775048 (E_RNA) where: Base-Base interactions energy: -500.998 where: short stacking energy: -213.243 Base-Backbone interact. energy: 0.896 local terms energy: -229.672668 where: bonds (distance) C4'-P energy: -45.508 bonds (distance) P-C4' energy: -37.296 flat angles C4'-P-C4' energy: -51.093 flat angles P-C4'-P energy: -36.637 tors. eta vs tors. theta energy: -59.139 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: 5, replica: 4 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -672.905811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.905811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.905811 (E_RNA) where: Base-Base interactions energy: -462.238 where: short stacking energy: -193.677 Base-Backbone interact. energy: -1.159 local terms energy: -209.508652 where: bonds (distance) C4'-P energy: -38.549 bonds (distance) P-C4' energy: -40.213 flat angles C4'-P-C4' energy: -46.066 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -49.987 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: 6, replica: 10 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -578.839847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.839847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.839847 (E_RNA) where: Base-Base interactions energy: -388.500 where: short stacking energy: -167.664 Base-Backbone interact. energy: -0.126 local terms energy: -190.213045 where: bonds (distance) C4'-P energy: -38.259 bonds (distance) P-C4' energy: -45.494 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -14.136 tors. eta vs tors. theta energy: -52.516 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: 8 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -505.878611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.878611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.878611 (E_RNA) where: Base-Base interactions energy: -323.620 where: short stacking energy: -151.192 Base-Backbone interact. energy: -0.282 local terms energy: -181.976604 where: bonds (distance) C4'-P energy: -38.576 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -41.283 flat angles P-C4'-P energy: -18.442 tors. eta vs tors. theta energy: -36.379 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: 8, replica: 5 ===================================== Write number: 381 Temperature: 1.250000 Total energy: -448.132275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.132275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.132275 (E_RNA) where: Base-Base interactions energy: -293.703 where: short stacking energy: -130.599 Base-Backbone interact. energy: -0.834 local terms energy: -153.595516 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -34.192 flat angles P-C4'-P energy: -23.863 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -279.339070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.339070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.339070 (E_RNA) where: Base-Base interactions energy: -123.076 where: short stacking energy: -72.208 Base-Backbone interact. energy: 2.720 local terms energy: -158.982926 where: bonds (distance) C4'-P energy: -36.561 bonds (distance) P-C4' energy: -44.398 flat angles C4'-P-C4' energy: -41.887 flat angles P-C4'-P energy: -30.015 tors. eta vs tors. theta energy: -6.121 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: 10, replica: 7 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -214.628148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.628148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.628148 (E_RNA) where: Base-Base interactions energy: -86.875 where: short stacking energy: -72.171 Base-Backbone interact. energy: -0.732 local terms energy: -127.021396 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -34.274 flat angles C4'-P-C4' energy: -27.497 flat angles P-C4'-P energy: -23.075 tors. eta vs tors. theta energy: -4.112 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: 1, replica: 6 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -814.325480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.325480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.325480 (E_RNA) where: Base-Base interactions energy: -553.144 where: short stacking energy: -229.924 Base-Backbone interact. energy: -1.835 local terms energy: -259.346604 where: bonds (distance) C4'-P energy: -47.819 bonds (distance) P-C4' energy: -50.476 flat angles C4'-P-C4' energy: -53.234 flat angles P-C4'-P energy: -36.953 tors. eta vs tors. theta energy: -70.864 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: 3 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -783.442863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.442863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.442863 (E_RNA) where: Base-Base interactions energy: -534.895 where: short stacking energy: -233.819 Base-Backbone interact. energy: -0.084 local terms energy: -248.464312 where: bonds (distance) C4'-P energy: -48.467 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -34.756 tors. eta vs tors. theta energy: -70.772 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: 3, replica: 2 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -757.866208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.866208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.866208 (E_RNA) where: Base-Base interactions energy: -528.457 where: short stacking energy: -225.290 Base-Backbone interact. energy: -0.717 local terms energy: -228.691740 where: bonds (distance) C4'-P energy: -39.799 bonds (distance) P-C4' energy: -43.709 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -29.196 tors. eta vs tors. theta energy: -69.246 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: 4, replica: 9 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -718.495290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.495290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.495290 (E_RNA) where: Base-Base interactions energy: -508.235 where: short stacking energy: -218.608 Base-Backbone interact. energy: 0.744 local terms energy: -211.003445 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -40.217 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -61.915 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: 4 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -677.912190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.912190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.912190 (E_RNA) where: Base-Base interactions energy: -470.669 where: short stacking energy: -204.062 Base-Backbone interact. energy: -0.119 local terms energy: -207.124023 where: bonds (distance) C4'-P energy: -34.751 bonds (distance) P-C4' energy: -36.290 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -30.255 tors. eta vs tors. theta energy: -57.837 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: 6, replica: 10 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -562.257863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.257863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.257863 (E_RNA) where: Base-Base interactions energy: -364.041 where: short stacking energy: -145.350 Base-Backbone interact. energy: -1.014 local terms energy: -197.202534 where: bonds (distance) C4'-P energy: -45.022 bonds (distance) P-C4' energy: -44.995 flat angles C4'-P-C4' energy: -39.489 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -44.554 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: 8 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -514.310820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.310820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.310820 (E_RNA) where: Base-Base interactions energy: -317.824 where: short stacking energy: -159.905 Base-Backbone interact. energy: -0.774 local terms energy: -195.712639 where: bonds (distance) C4'-P energy: -38.064 bonds (distance) P-C4' energy: -40.243 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -28.619 tors. eta vs tors. theta energy: -40.611 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: 8, replica: 5 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -426.949408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.949408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.949408 (E_RNA) where: Base-Base interactions energy: -267.702 where: short stacking energy: -131.244 Base-Backbone interact. energy: -1.008 local terms energy: -158.239359 where: bonds (distance) C4'-P energy: -34.980 bonds (distance) P-C4' energy: -37.182 flat angles C4'-P-C4' energy: -40.112 flat angles P-C4'-P energy: -18.405 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: 9, replica: 7 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -213.140186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.140186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.140186 (E_RNA) where: Base-Base interactions energy: -82.801 where: short stacking energy: -78.584 Base-Backbone interact. energy: -0.946 local terms energy: -129.392842 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -28.515 flat angles C4'-P-C4' energy: -27.241 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -11.227 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: 10, replica: 1 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -252.677620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.677620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.677620 (E_RNA) where: Base-Base interactions energy: -112.529 where: short stacking energy: -62.733 Base-Backbone interact. energy: -1.452 local terms energy: -138.697083 where: bonds (distance) C4'-P energy: -42.774 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -25.747 flat angles P-C4'-P energy: -25.717 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: 1, replica: 6 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -810.354337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -810.354337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -810.354337 (E_RNA) where: Base-Base interactions energy: -563.504 where: short stacking energy: -235.464 Base-Backbone interact. energy: -0.575 local terms energy: -246.274710 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -45.258 flat angles C4'-P-C4' energy: -53.185 flat angles P-C4'-P energy: -40.170 tors. eta vs tors. theta energy: -64.878 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: 2, replica: 2 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -798.947147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.947147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.947147 (E_RNA) where: Base-Base interactions energy: -554.241 where: short stacking energy: -250.948 Base-Backbone interact. energy: -0.555 local terms energy: -244.151009 where: bonds (distance) C4'-P energy: -39.444 bonds (distance) P-C4' energy: -47.438 flat angles C4'-P-C4' energy: -52.520 flat angles P-C4'-P energy: -31.482 tors. eta vs tors. theta energy: -73.266 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: 3 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -768.981087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.981087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.981087 (E_RNA) where: Base-Base interactions energy: -539.132 where: short stacking energy: -219.352 Base-Backbone interact. energy: -0.488 local terms energy: -229.360711 where: bonds (distance) C4'-P energy: -42.462 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -42.833 flat angles P-C4'-P energy: -38.368 tors. eta vs tors. theta energy: -63.996 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: 4, replica: 9 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -724.147807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.147807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.147807 (E_RNA) where: Base-Base interactions energy: -522.108 where: short stacking energy: -222.016 Base-Backbone interact. energy: -0.758 local terms energy: -201.282396 where: bonds (distance) C4'-P energy: -30.352 bonds (distance) P-C4' energy: -40.421 flat angles C4'-P-C4' energy: -44.573 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -56.870 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: 4 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -668.207775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.207775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.207775 (E_RNA) where: Base-Base interactions energy: -453.336 where: short stacking energy: -199.094 Base-Backbone interact. energy: -0.707 local terms energy: -214.164679 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -43.826 flat angles C4'-P-C4' energy: -44.552 flat angles P-C4'-P energy: -33.847 tors. eta vs tors. theta energy: -55.340 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: 6, replica: 10 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -597.370086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.370086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.370086 (E_RNA) where: Base-Base interactions energy: -395.593 where: short stacking energy: -176.782 Base-Backbone interact. energy: -0.310 local terms energy: -201.466711 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -51.443 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -45.933 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: 7, replica: 8 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -545.416071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.416071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.416071 (E_RNA) where: Base-Base interactions energy: -348.872 where: short stacking energy: -159.289 Base-Backbone interact. energy: -0.195 local terms energy: -196.349349 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -42.102 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -26.745 tors. eta vs tors. theta energy: -47.542 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: 8, replica: 5 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -443.282575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.282575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.282575 (E_RNA) where: Base-Base interactions energy: -291.366 where: short stacking energy: -131.792 Base-Backbone interact. energy: -0.929 local terms energy: -150.987649 where: bonds (distance) C4'-P energy: -33.581 bonds (distance) P-C4' energy: -46.074 flat angles C4'-P-C4' energy: -31.291 flat angles P-C4'-P energy: -23.104 tors. eta vs tors. theta energy: -16.938 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: 9, replica: 7 ===================================== Write number: 383 Temperature: 1.300000 Total energy: -212.773738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.773738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.773738 (E_RNA) where: Base-Base interactions energy: -77.667 where: short stacking energy: -71.271 Base-Backbone interact. energy: 0.533 local terms energy: -135.640434 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -42.349 flat angles C4'-P-C4' energy: -26.771 flat angles P-C4'-P energy: -26.227 tors. eta vs tors. theta energy: 0.585 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: 10, replica: 1 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -226.745020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.745020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.745020 (E_RNA) where: Base-Base interactions energy: -67.333 where: short stacking energy: -60.503 Base-Backbone interact. energy: 0.836 local terms energy: -160.247831 where: bonds (distance) C4'-P energy: -42.756 bonds (distance) P-C4' energy: -42.928 flat angles C4'-P-C4' energy: -42.446 flat angles P-C4'-P energy: -32.083 tors. eta vs tors. theta energy: -0.035 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: 1, replica: 2 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -800.130601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -800.130601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -800.130601 (E_RNA) where: Base-Base interactions energy: -542.972 where: short stacking energy: -248.112 Base-Backbone interact. energy: -0.446 local terms energy: -256.713175 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -49.760 flat angles C4'-P-C4' energy: -48.275 flat angles P-C4'-P energy: -41.454 tors. eta vs tors. theta energy: -70.334 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: 6 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -796.893727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.893727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.893727 (E_RNA) where: Base-Base interactions energy: -554.144 where: short stacking energy: -243.260 Base-Backbone interact. energy: 0.454 local terms energy: -243.203779 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -36.492 flat angles C4'-P-C4' energy: -55.268 flat angles P-C4'-P energy: -34.804 tors. eta vs tors. theta energy: -73.853 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: 3, replica: 3 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -762.699306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.699306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.699306 (E_RNA) where: Base-Base interactions energy: -533.860 where: short stacking energy: -217.144 Base-Backbone interact. energy: -1.040 local terms energy: -227.799248 where: bonds (distance) C4'-P energy: -36.793 bonds (distance) P-C4' energy: -45.225 flat angles C4'-P-C4' energy: -44.761 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -71.184 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: 9 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -713.560127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.560127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.560127 (E_RNA) where: Base-Base interactions energy: -480.840 where: short stacking energy: -204.157 Base-Backbone interact. energy: -0.636 local terms energy: -232.084490 where: bonds (distance) C4'-P energy: -46.744 bonds (distance) P-C4' energy: -44.334 flat angles C4'-P-C4' energy: -45.100 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -64.979 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: 4 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -670.358763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.358763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.358763 (E_RNA) where: Base-Base interactions energy: -458.466 where: short stacking energy: -208.185 Base-Backbone interact. energy: 0.530 local terms energy: -212.423124 where: bonds (distance) C4'-P energy: -37.278 bonds (distance) P-C4' energy: -47.246 flat angles C4'-P-C4' energy: -33.931 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -56.558 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: 10 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -574.507711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.507711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.507711 (E_RNA) where: Base-Base interactions energy: -384.514 where: short stacking energy: -169.469 Base-Backbone interact. energy: -1.677 local terms energy: -188.317040 where: bonds (distance) C4'-P energy: -43.718 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -35.823 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -42.482 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: 8 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -516.647544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.647544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.647544 (E_RNA) where: Base-Base interactions energy: -333.065 where: short stacking energy: -135.197 Base-Backbone interact. energy: -1.438 local terms energy: -182.144101 where: bonds (distance) C4'-P energy: -36.876 bonds (distance) P-C4' energy: -36.789 flat angles C4'-P-C4' energy: -43.780 flat angles P-C4'-P energy: -28.020 tors. eta vs tors. theta energy: -36.678 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: 8, replica: 5 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -403.324114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.324114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.324114 (E_RNA) where: Base-Base interactions energy: -236.842 where: short stacking energy: -113.095 Base-Backbone interact. energy: -1.798 local terms energy: -164.684137 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -36.851 flat angles C4'-P-C4' energy: -42.753 flat angles P-C4'-P energy: -22.006 tors. eta vs tors. theta energy: -22.971 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -213.053556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.053556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.053556 (E_RNA) where: Base-Base interactions energy: -77.569 where: short stacking energy: -49.267 Base-Backbone interact. energy: -0.886 local terms energy: -134.598450 where: bonds (distance) C4'-P energy: -34.234 bonds (distance) P-C4' energy: -44.575 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: 1.288 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: 10, replica: 7 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -195.607434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.607434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.607434 (E_RNA) where: Base-Base interactions energy: -59.942 where: short stacking energy: -50.135 Base-Backbone interact. energy: -0.863 local terms energy: -134.802492 where: bonds (distance) C4'-P energy: -45.344 bonds (distance) P-C4' energy: -29.061 flat angles C4'-P-C4' energy: -39.749 flat angles P-C4'-P energy: -25.261 tors. eta vs tors. theta energy: 4.612 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: 2 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -809.115759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.115759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.115759 (E_RNA) where: Base-Base interactions energy: -564.916 where: short stacking energy: -238.906 Base-Backbone interact. energy: -0.987 local terms energy: -243.212561 where: bonds (distance) C4'-P energy: -48.857 bonds (distance) P-C4' energy: -40.528 flat angles C4'-P-C4' energy: -54.882 flat angles P-C4'-P energy: -29.143 tors. eta vs tors. theta energy: -69.803 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: 2, replica: 6 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -804.981880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.981880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.981880 (E_RNA) where: Base-Base interactions energy: -562.209 where: short stacking energy: -240.094 Base-Backbone interact. energy: 0.505 local terms energy: -243.277516 where: bonds (distance) C4'-P energy: -43.055 bonds (distance) P-C4' energy: -42.400 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -33.023 tors. eta vs tors. theta energy: -71.725 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: 3 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -774.060025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.060025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.060025 (E_RNA) where: Base-Base interactions energy: -542.576 where: short stacking energy: -225.202 Base-Backbone interact. energy: -1.999 local terms energy: -229.484957 where: bonds (distance) C4'-P energy: -39.536 bonds (distance) P-C4' energy: -41.749 flat angles C4'-P-C4' energy: -48.763 flat angles P-C4'-P energy: -30.931 tors. eta vs tors. theta energy: -68.506 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: 9 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -733.470115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.470115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.470115 (E_RNA) where: Base-Base interactions energy: -507.347 where: short stacking energy: -216.725 Base-Backbone interact. energy: 0.879 local terms energy: -227.002853 where: bonds (distance) C4'-P energy: -35.320 bonds (distance) P-C4' energy: -42.571 flat angles C4'-P-C4' energy: -49.259 flat angles P-C4'-P energy: -34.812 tors. eta vs tors. theta energy: -65.041 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: 4 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -675.030586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.030586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.030586 (E_RNA) where: Base-Base interactions energy: -459.732 where: short stacking energy: -208.443 Base-Backbone interact. energy: -1.376 local terms energy: -213.922798 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -37.657 flat angles C4'-P-C4' energy: -49.478 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -57.145 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: 6, replica: 10 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -588.640521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.640521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.640521 (E_RNA) where: Base-Base interactions energy: -386.313 where: short stacking energy: -172.393 Base-Backbone interact. energy: -0.159 local terms energy: -202.168672 where: bonds (distance) C4'-P energy: -40.533 bonds (distance) P-C4' energy: -46.061 flat angles C4'-P-C4' energy: -43.297 flat angles P-C4'-P energy: -21.759 tors. eta vs tors. theta energy: -50.519 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: 8 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -504.697217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.697217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.697217 (E_RNA) where: Base-Base interactions energy: -335.560 where: short stacking energy: -164.567 Base-Backbone interact. energy: -0.539 local terms energy: -168.598077 where: bonds (distance) C4'-P energy: -30.729 bonds (distance) P-C4' energy: -42.336 flat angles C4'-P-C4' energy: -39.841 flat angles P-C4'-P energy: -20.667 tors. eta vs tors. theta energy: -35.024 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: 5 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -396.818501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.818501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.818501 (E_RNA) where: Base-Base interactions energy: -234.638 where: short stacking energy: -102.283 Base-Backbone interact. energy: -1.144 local terms energy: -161.036602 where: bonds (distance) C4'-P energy: -40.675 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -30.032 flat angles P-C4'-P energy: -34.206 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: 9, replica: 1 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -207.678156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.678156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.678156 (E_RNA) where: Base-Base interactions energy: -78.496 where: short stacking energy: -74.270 Base-Backbone interact. energy: -0.368 local terms energy: -128.814036 where: bonds (distance) C4'-P energy: -36.104 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -36.708 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -0.173 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: 7 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -201.413582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.413582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.413582 (E_RNA) where: Base-Base interactions energy: -73.577 where: short stacking energy: -56.695 Base-Backbone interact. energy: -0.585 local terms energy: -127.251834 where: bonds (distance) C4'-P energy: -44.479 bonds (distance) P-C4' energy: -25.655 flat angles C4'-P-C4' energy: -31.004 flat angles P-C4'-P energy: -25.099 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: 6 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -816.233788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.233788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.233788 (E_RNA) where: Base-Base interactions energy: -561.403 where: short stacking energy: -244.837 Base-Backbone interact. energy: -0.097 local terms energy: -254.733960 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -55.424 flat angles P-C4'-P energy: -36.473 tors. eta vs tors. theta energy: -75.280 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: 2, replica: 2 ===================================== Write number: 386 Temperature: 0.950000 Total energy: -786.424221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.424221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.424221 (E_RNA) where: Base-Base interactions energy: -538.882 where: short stacking energy: -233.536 Base-Backbone interact. energy: -1.838 local terms energy: -245.704061 where: bonds (distance) C4'-P energy: -45.713 bonds (distance) P-C4' energy: -44.657 flat angles C4'-P-C4' energy: -52.609 flat angles P-C4'-P energy: -28.445 tors. eta vs tors. theta energy: -74.281 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: 3, replica: 3 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -773.325929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.325929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.325929 (E_RNA) where: Base-Base interactions energy: -536.152 where: short stacking energy: -222.068 Base-Backbone interact. energy: -2.927 local terms energy: -234.246172 where: bonds (distance) C4'-P energy: -42.799 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -43.407 flat angles P-C4'-P energy: -37.588 tors. eta vs tors. theta energy: -70.376 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: 4, replica: 9 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -696.894417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.894417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.894417 (E_RNA) where: Base-Base interactions energy: -460.428 where: short stacking energy: -200.708 Base-Backbone interact. energy: -1.201 local terms energy: -235.264893 where: bonds (distance) C4'-P energy: -48.527 bonds (distance) P-C4' energy: -56.509 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -52.130 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -664.607349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.607349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.607349 (E_RNA) where: Base-Base interactions energy: -452.591 where: short stacking energy: -196.576 Base-Backbone interact. energy: -0.494 local terms energy: -211.521844 where: bonds (distance) C4'-P energy: -46.600 bonds (distance) P-C4' energy: -42.752 flat angles C4'-P-C4' energy: -47.746 flat angles P-C4'-P energy: -24.981 tors. eta vs tors. theta energy: -49.442 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: 6, replica: 10 ===================================== Write number: 386 Temperature: 1.150000 Total energy: -591.346447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.346447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.346447 (E_RNA) where: Base-Base interactions energy: -395.839 where: short stacking energy: -186.227 Base-Backbone interact. energy: -0.403 local terms energy: -195.104097 where: bonds (distance) C4'-P energy: -41.696 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -14.891 tors. eta vs tors. theta energy: -52.749 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: 7, replica: 8 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -484.669344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.669344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.669344 (E_RNA) where: Base-Base interactions energy: -298.123 where: short stacking energy: -150.238 Base-Backbone interact. energy: 2.289 local terms energy: -188.834434 where: bonds (distance) C4'-P energy: -37.193 bonds (distance) P-C4' energy: -46.617 flat angles C4'-P-C4' energy: -40.788 flat angles P-C4'-P energy: -26.418 tors. eta vs tors. theta energy: -37.819 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: 8, replica: 5 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -397.529297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.529297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.529297 (E_RNA) where: Base-Base interactions energy: -230.397 where: short stacking energy: -104.999 Base-Backbone interact. energy: 0.939 local terms energy: -168.071585 where: bonds (distance) C4'-P energy: -29.814 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -42.703 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -21.753 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: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -213.517274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.517274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.517274 (E_RNA) where: Base-Base interactions energy: -84.170 where: short stacking energy: -84.170 Base-Backbone interact. energy: -1.837 local terms energy: -127.510196 where: bonds (distance) C4'-P energy: -32.344 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -35.670 flat angles P-C4'-P energy: -25.958 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: 10, replica: 1 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -244.199841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.199841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.199841 (E_RNA) where: Base-Base interactions energy: -122.879 where: short stacking energy: -73.075 Base-Backbone interact. energy: -1.375 local terms energy: -119.946757 where: bonds (distance) C4'-P energy: -40.955 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -31.186 flat angles P-C4'-P energy: -17.277 tors. eta vs tors. theta energy: 6.909 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: 6 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -808.169645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.169645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.169645 (E_RNA) where: Base-Base interactions energy: -555.252 where: short stacking energy: -237.550 Base-Backbone interact. energy: -0.195 local terms energy: -252.722031 where: bonds (distance) C4'-P energy: -49.783 bonds (distance) P-C4' energy: -50.374 flat angles C4'-P-C4' energy: -48.756 flat angles P-C4'-P energy: -27.193 tors. eta vs tors. theta energy: -76.616 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: 2, replica: 3 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -775.794485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.794485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.794485 (E_RNA) where: Base-Base interactions energy: -547.181 where: short stacking energy: -219.893 Base-Backbone interact. energy: -1.604 local terms energy: -227.009741 where: bonds (distance) C4'-P energy: -28.537 bonds (distance) P-C4' energy: -50.836 flat angles C4'-P-C4' energy: -46.044 flat angles P-C4'-P energy: -37.172 tors. eta vs tors. theta energy: -64.421 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: 3, replica: 2 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -776.075086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.075086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.075086 (E_RNA) where: Base-Base interactions energy: -538.261 where: short stacking energy: -243.749 Base-Backbone interact. energy: -0.776 local terms energy: -237.038141 where: bonds (distance) C4'-P energy: -40.683 bonds (distance) P-C4' energy: -40.236 flat angles C4'-P-C4' energy: -51.364 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -71.723 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: 4 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -716.702579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.702579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.702579 (E_RNA) where: Base-Base interactions energy: -494.568 where: short stacking energy: -209.258 Base-Backbone interact. energy: -1.136 local terms energy: -220.998635 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -40.413 flat angles C4'-P-C4' energy: -53.753 flat angles P-C4'-P energy: -28.168 tors. eta vs tors. theta energy: -57.259 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: 9 ===================================== Write number: 387 Temperature: 1.100000 Total energy: -682.234830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.234830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.234830 (E_RNA) where: Base-Base interactions energy: -465.999 where: short stacking energy: -218.210 Base-Backbone interact. energy: -0.651 local terms energy: -215.584764 where: bonds (distance) C4'-P energy: -33.394 bonds (distance) P-C4' energy: -45.115 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -27.137 tors. eta vs tors. theta energy: -59.967 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: 6, replica: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -586.505833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.505833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.505833 (E_RNA) where: Base-Base interactions energy: -395.699 where: short stacking energy: -177.287 Base-Backbone interact. energy: -0.978 local terms energy: -189.828725 where: bonds (distance) C4'-P energy: -39.357 bonds (distance) P-C4' energy: -43.228 flat angles C4'-P-C4' energy: -40.304 flat angles P-C4'-P energy: -26.208 tors. eta vs tors. theta energy: -40.731 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: 7, replica: 8 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -492.669278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.669278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.669278 (E_RNA) where: Base-Base interactions energy: -312.309 where: short stacking energy: -145.789 Base-Backbone interact. energy: 1.047 local terms energy: -181.406547 where: bonds (distance) C4'-P energy: -40.903 bonds (distance) P-C4' energy: -35.937 flat angles C4'-P-C4' energy: -39.232 flat angles P-C4'-P energy: -31.479 tors. eta vs tors. theta energy: -33.856 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: 8, replica: 5 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -412.253439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.253439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.253439 (E_RNA) where: Base-Base interactions energy: -251.083 where: short stacking energy: -99.473 Base-Backbone interact. energy: -0.980 local terms energy: -160.190807 where: bonds (distance) C4'-P energy: -44.064 bonds (distance) P-C4' energy: -40.952 flat angles C4'-P-C4' energy: -34.726 flat angles P-C4'-P energy: -27.233 tors. eta vs tors. theta energy: -13.216 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: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -208.785330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.785330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.785330 (E_RNA) where: Base-Base interactions energy: -81.256 where: short stacking energy: -61.016 Base-Backbone interact. energy: -0.350 local terms energy: -127.179380 where: bonds (distance) C4'-P energy: -24.327 bonds (distance) P-C4' energy: -48.401 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -24.154 tors. eta vs tors. theta energy: 3.293 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: 1 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -271.399793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.399793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.399793 (E_RNA) where: Base-Base interactions energy: -128.468 where: short stacking energy: -75.364 Base-Backbone interact. energy: 0.195 local terms energy: -143.126797 where: bonds (distance) C4'-P energy: -37.001 bonds (distance) P-C4' energy: -38.967 flat angles C4'-P-C4' energy: -34.500 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -6.195 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -806.470150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.470150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.470150 (E_RNA) where: Base-Base interactions energy: -562.517 where: short stacking energy: -237.864 Base-Backbone interact. energy: -1.058 local terms energy: -242.895468 where: bonds (distance) C4'-P energy: -45.469 bonds (distance) P-C4' energy: -51.285 flat angles C4'-P-C4' energy: -50.446 flat angles P-C4'-P energy: -25.226 tors. eta vs tors. theta energy: -70.469 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: 2, replica: 6 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -804.635207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.635207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.635207 (E_RNA) where: Base-Base interactions energy: -557.231 where: short stacking energy: -246.335 Base-Backbone interact. energy: -0.248 local terms energy: -247.156419 where: bonds (distance) C4'-P energy: -44.567 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -50.055 flat angles P-C4'-P energy: -30.189 tors. eta vs tors. theta energy: -74.656 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: 3, replica: 2 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -768.731438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.731438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.731438 (E_RNA) where: Base-Base interactions energy: -529.794 where: short stacking energy: -229.800 Base-Backbone interact. energy: -0.297 local terms energy: -238.640281 where: bonds (distance) C4'-P energy: -39.884 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -51.307 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -67.254 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: 4, replica: 4 ===================================== Write number: 388 Temperature: 1.050000 Total energy: -704.343579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.343579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.343579 (E_RNA) where: Base-Base interactions energy: -475.258 where: short stacking energy: -212.646 Base-Backbone interact. energy: -1.097 local terms energy: -227.989091 where: bonds (distance) C4'-P energy: -38.882 bonds (distance) P-C4' energy: -48.736 flat angles C4'-P-C4' energy: -46.720 flat angles P-C4'-P energy: -32.637 tors. eta vs tors. theta energy: -61.014 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: 5, replica: 9 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -671.864782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.864782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.864782 (E_RNA) where: Base-Base interactions energy: -479.500 where: short stacking energy: -183.310 Base-Backbone interact. energy: 0.315 local terms energy: -192.679458 where: bonds (distance) C4'-P energy: -43.846 bonds (distance) P-C4' energy: -31.763 flat angles C4'-P-C4' energy: -40.394 flat angles P-C4'-P energy: -29.499 tors. eta vs tors. theta energy: -47.178 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: 6, replica: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -594.229703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.229703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.229703 (E_RNA) where: Base-Base interactions energy: -405.705 where: short stacking energy: -169.647 Base-Backbone interact. energy: -0.584 local terms energy: -187.940768 where: bonds (distance) C4'-P energy: -30.128 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -39.699 flat angles P-C4'-P energy: -29.113 tors. eta vs tors. theta energy: -46.018 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: 5 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -403.166737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.166737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.166737 (E_RNA) where: Base-Base interactions energy: -241.667 where: short stacking energy: -120.679 Base-Backbone interact. energy: 1.836 local terms energy: -163.336012 where: bonds (distance) C4'-P energy: -39.891 bonds (distance) P-C4' energy: -39.744 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -24.582 tors. eta vs tors. theta energy: -11.929 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: 8, replica: 8 ===================================== Write number: 388 Temperature: 1.250000 Total energy: -451.582368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.582368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.582368 (E_RNA) where: Base-Base interactions energy: -276.217 where: short stacking energy: -131.196 Base-Backbone interact. energy: 4.517 local terms energy: -179.882238 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -43.021 flat angles P-C4'-P energy: -26.080 tors. eta vs tors. theta energy: -28.801 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: 9, replica: 1 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -273.574691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.574691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.574691 (E_RNA) where: Base-Base interactions energy: -124.557 where: short stacking energy: -77.074 Base-Backbone interact. energy: -0.647 local terms energy: -148.369861 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -51.087 flat angles C4'-P-C4' energy: -35.078 flat angles P-C4'-P energy: -27.118 tors. eta vs tors. theta energy: -6.551 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: 7 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -198.171219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.171219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.171219 (E_RNA) where: Base-Base interactions energy: -74.640 where: short stacking energy: -63.624 Base-Backbone interact. energy: -0.515 local terms energy: -123.015788 where: bonds (distance) C4'-P energy: -35.523 bonds (distance) P-C4' energy: -25.968 flat angles C4'-P-C4' energy: -28.524 flat angles P-C4'-P energy: -29.212 tors. eta vs tors. theta energy: -3.789 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -815.659769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.659769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.659769 (E_RNA) where: Base-Base interactions energy: -572.488 where: short stacking energy: -228.967 Base-Backbone interact. energy: -0.815 local terms energy: -242.356438 where: bonds (distance) C4'-P energy: -42.917 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -50.850 flat angles P-C4'-P energy: -32.316 tors. eta vs tors. theta energy: -67.140 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: 2, replica: 2 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -780.356443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.356443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.356443 (E_RNA) where: Base-Base interactions energy: -528.682 where: short stacking energy: -239.328 Base-Backbone interact. energy: -1.621 local terms energy: -250.053272 where: bonds (distance) C4'-P energy: -51.804 bonds (distance) P-C4' energy: -46.304 flat angles C4'-P-C4' energy: -56.197 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -64.898 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: 3, replica: 6 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -783.116126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.116126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.116126 (E_RNA) where: Base-Base interactions energy: -545.144 where: short stacking energy: -239.572 Base-Backbone interact. energy: -0.215 local terms energy: -237.757298 where: bonds (distance) C4'-P energy: -37.703 bonds (distance) P-C4' energy: -47.200 flat angles C4'-P-C4' energy: -46.354 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -75.184 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: 389 Temperature: 1.050000 Total energy: -700.544990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.544990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.544990 (E_RNA) where: Base-Base interactions energy: -476.738 where: short stacking energy: -206.968 Base-Backbone interact. energy: -1.130 local terms energy: -222.676636 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -45.590 flat angles P-C4'-P energy: -33.420 tors. eta vs tors. theta energy: -60.062 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: 5, replica: 9 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -697.079528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.079528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.079528 (E_RNA) where: Base-Base interactions energy: -470.919 where: short stacking energy: -192.743 Base-Backbone interact. energy: -0.340 local terms energy: -225.820423 where: bonds (distance) C4'-P energy: -44.950 bonds (distance) P-C4' energy: -40.549 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -34.788 tors. eta vs tors. theta energy: -57.815 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: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -582.181692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.181692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.181692 (E_RNA) where: Base-Base interactions energy: -387.986 where: short stacking energy: -154.112 Base-Backbone interact. energy: -1.472 local terms energy: -192.723696 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -38.113 flat angles C4'-P-C4' energy: -44.622 flat angles P-C4'-P energy: -23.123 tors. eta vs tors. theta energy: -43.752 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: 7, replica: 5 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -419.967701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.967701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.967701 (E_RNA) where: Base-Base interactions energy: -263.259 where: short stacking energy: -131.265 Base-Backbone interact. energy: -0.299 local terms energy: -156.410105 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -41.005 flat angles C4'-P-C4' energy: -29.242 flat angles P-C4'-P energy: -20.081 tors. eta vs tors. theta energy: -21.831 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: 8 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -434.157689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.157689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.157689 (E_RNA) where: Base-Base interactions energy: -281.416 where: short stacking energy: -132.792 Base-Backbone interact. energy: -0.136 local terms energy: -152.606317 where: bonds (distance) C4'-P energy: -33.250 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -39.686 flat angles P-C4'-P energy: -12.399 tors. eta vs tors. theta energy: -30.754 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: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -310.672399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.672399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.672399 (E_RNA) where: Base-Base interactions energy: -177.185 where: short stacking energy: -110.479 Base-Backbone interact. energy: -1.646 local terms energy: -131.841022 where: bonds (distance) C4'-P energy: -30.783 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -28.779 flat angles P-C4'-P energy: -22.036 tors. eta vs tors. theta energy: -12.999 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: 10, replica: 7 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -231.613063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.613063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.613063 (E_RNA) where: Base-Base interactions energy: -104.346 where: short stacking energy: -74.014 Base-Backbone interact. energy: -1.360 local terms energy: -125.906929 where: bonds (distance) C4'-P energy: -34.845 bonds (distance) P-C4' energy: -35.851 flat angles C4'-P-C4' energy: -32.102 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -1.586 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: 1, replica: 2 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -777.476211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.476211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.476211 (E_RNA) where: Base-Base interactions energy: -540.005 where: short stacking energy: -225.719 Base-Backbone interact. energy: 0.600 local terms energy: -238.070726 where: bonds (distance) C4'-P energy: -45.483 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -47.105 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -68.195 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: 2, replica: 3 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -795.858963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.858963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.858963 (E_RNA) where: Base-Base interactions energy: -556.611 where: short stacking energy: -228.767 Base-Backbone interact. energy: 0.521 local terms energy: -239.769027 where: bonds (distance) C4'-P energy: -43.782 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -46.021 flat angles P-C4'-P energy: -40.483 tors. eta vs tors. theta energy: -64.847 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: 3, replica: 6 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -801.680316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.680316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.680316 (E_RNA) where: Base-Base interactions energy: -541.070 where: short stacking energy: -233.431 Base-Backbone interact. energy: -0.544 local terms energy: -260.065988 where: bonds (distance) C4'-P energy: -44.453 bonds (distance) P-C4' energy: -49.594 flat angles C4'-P-C4' energy: -51.170 flat angles P-C4'-P energy: -38.297 tors. eta vs tors. theta energy: -76.552 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: 4, replica: 4 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -709.473794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.473794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.473794 (E_RNA) where: Base-Base interactions energy: -484.026 where: short stacking energy: -201.911 Base-Backbone interact. energy: -1.646 local terms energy: -223.802287 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -42.886 flat angles P-C4'-P energy: -42.180 tors. eta vs tors. theta energy: -59.825 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: 5, replica: 9 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -685.342477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.342477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.342477 (E_RNA) where: Base-Base interactions energy: -478.147 where: short stacking energy: -199.197 Base-Backbone interact. energy: -1.646 local terms energy: -205.549620 where: bonds (distance) C4'-P energy: -40.851 bonds (distance) P-C4' energy: -30.694 flat angles C4'-P-C4' energy: -49.720 flat angles P-C4'-P energy: -28.823 tors. eta vs tors. theta energy: -55.462 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: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -614.651213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.651213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.651213 (E_RNA) where: Base-Base interactions energy: -394.479 where: short stacking energy: -182.928 Base-Backbone interact. energy: -0.145 local terms energy: -220.027402 where: bonds (distance) C4'-P energy: -45.216 bonds (distance) P-C4' energy: -37.147 flat angles C4'-P-C4' energy: -53.074 flat angles P-C4'-P energy: -25.236 tors. eta vs tors. theta energy: -59.354 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: 7, replica: 8 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -428.528974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.528974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.528974 (E_RNA) where: Base-Base interactions energy: -252.477 where: short stacking energy: -138.133 Base-Backbone interact. energy: -0.298 local terms energy: -175.753858 where: bonds (distance) C4'-P energy: -33.740 bonds (distance) P-C4' energy: -40.883 flat angles C4'-P-C4' energy: -41.659 flat angles P-C4'-P energy: -27.104 tors. eta vs tors. theta energy: -32.368 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: 8, replica: 5 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -394.871498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.871498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.871498 (E_RNA) where: Base-Base interactions energy: -235.985 where: short stacking energy: -112.307 Base-Backbone interact. energy: 1.560 local terms energy: -160.446908 where: bonds (distance) C4'-P energy: -41.511 bonds (distance) P-C4' energy: -37.959 flat angles C4'-P-C4' energy: -38.265 flat angles P-C4'-P energy: -29.144 tors. eta vs tors. theta energy: -13.567 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -307.672232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.672232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.672232 (E_RNA) where: Base-Base interactions energy: -169.304 where: short stacking energy: -77.257 Base-Backbone interact. energy: -0.826 local terms energy: -137.542284 where: bonds (distance) C4'-P energy: -35.945 bonds (distance) P-C4' energy: -42.006 flat angles C4'-P-C4' energy: -29.164 flat angles P-C4'-P energy: -23.122 tors. eta vs tors. theta energy: -7.307 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: 10, replica: 7 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -205.966428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.966428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.966428 (E_RNA) where: Base-Base interactions energy: -83.919 where: short stacking energy: -42.304 Base-Backbone interact. energy: 4.110 local terms energy: -126.157330 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -45.906 flat angles C4'-P-C4' energy: -28.608 flat angles P-C4'-P energy: -26.392 tors. eta vs tors. theta energy: 19.672 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: 1, replica: 2 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -771.090598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.090598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.090598 (E_RNA) where: Base-Base interactions energy: -530.180 where: short stacking energy: -239.715 Base-Backbone interact. energy: -0.160 local terms energy: -240.750778 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -30.649 tors. eta vs tors. theta energy: -71.173 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: 6 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -822.078454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.078454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.078454 (E_RNA) where: Base-Base interactions energy: -570.932 where: short stacking energy: -241.565 Base-Backbone interact. energy: -1.093 local terms energy: -250.054162 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -47.959 flat angles P-C4'-P energy: -38.197 tors. eta vs tors. theta energy: -74.051 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: 3, replica: 3 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -776.145859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.145859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.145859 (E_RNA) where: Base-Base interactions energy: -535.805 where: short stacking energy: -228.165 Base-Backbone interact. energy: 1.195 local terms energy: -241.535244 where: bonds (distance) C4'-P energy: -44.544 bonds (distance) P-C4' energy: -46.691 flat angles C4'-P-C4' energy: -46.894 flat angles P-C4'-P energy: -38.961 tors. eta vs tors. theta energy: -64.445 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: 4, replica: 4 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -713.755315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.755315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.755315 (E_RNA) where: Base-Base interactions energy: -490.959 where: short stacking energy: -213.805 Base-Backbone interact. energy: -2.546 local terms energy: -220.250426 where: bonds (distance) C4'-P energy: -41.880 bonds (distance) P-C4' energy: -37.920 flat angles C4'-P-C4' energy: -50.900 flat angles P-C4'-P energy: -35.436 tors. eta vs tors. theta energy: -54.114 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: 9 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -661.511463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.511463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.511463 (E_RNA) where: Base-Base interactions energy: -471.339 where: short stacking energy: -189.895 Base-Backbone interact. energy: -0.914 local terms energy: -189.258157 where: bonds (distance) C4'-P energy: -29.457 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -49.075 flat angles P-C4'-P energy: -26.828 tors. eta vs tors. theta energy: -43.548 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: 10 ===================================== Write number: 391 Temperature: 1.150000 Total energy: -611.057497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.057497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.057497 (E_RNA) where: Base-Base interactions energy: -391.215 where: short stacking energy: -180.234 Base-Backbone interact. energy: -1.492 local terms energy: -218.350435 where: bonds (distance) C4'-P energy: -43.520 bonds (distance) P-C4' energy: -43.302 flat angles C4'-P-C4' energy: -52.437 flat angles P-C4'-P energy: -26.145 tors. eta vs tors. theta energy: -52.946 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: 8 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -434.101012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.101012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.101012 (E_RNA) where: Base-Base interactions energy: -266.923 where: short stacking energy: -135.384 Base-Backbone interact. energy: 5.945 local terms energy: -173.123494 where: bonds (distance) C4'-P energy: -34.049 bonds (distance) P-C4' energy: -38.239 flat angles C4'-P-C4' energy: -42.579 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -28.838 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: 5 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -416.838108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.838108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.838108 (E_RNA) where: Base-Base interactions energy: -257.758 where: short stacking energy: -117.351 Base-Backbone interact. energy: -1.281 local terms energy: -157.799291 where: bonds (distance) C4'-P energy: -30.255 bonds (distance) P-C4' energy: -42.896 flat angles C4'-P-C4' energy: -37.352 flat angles P-C4'-P energy: -22.346 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: 9, replica: 1 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -345.737214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.737214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.737214 (E_RNA) where: Base-Base interactions energy: -192.611 where: short stacking energy: -94.235 Base-Backbone interact. energy: 2.506 local terms energy: -155.632579 where: bonds (distance) C4'-P energy: -30.122 bonds (distance) P-C4' energy: -46.699 flat angles C4'-P-C4' energy: -39.205 flat angles P-C4'-P energy: -21.985 tors. eta vs tors. theta energy: -17.621 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: 10, replica: 7 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -197.082838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.082838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.082838 (E_RNA) where: Base-Base interactions energy: -66.142 where: short stacking energy: -66.132 Base-Backbone interact. energy: -0.409 local terms energy: -130.531636 where: bonds (distance) C4'-P energy: -28.868 bonds (distance) P-C4' energy: -48.099 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -26.297 tors. eta vs tors. theta energy: 0.755 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: 1, replica: 6 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -822.524475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.524475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.524475 (E_RNA) where: Base-Base interactions energy: -564.750 where: short stacking energy: -246.603 Base-Backbone interact. energy: -0.346 local terms energy: -257.427712 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -51.820 flat angles C4'-P-C4' energy: -54.103 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -74.275 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: 2, replica: 2 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -763.820974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.820974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.820974 (E_RNA) where: Base-Base interactions energy: -515.569 where: short stacking energy: -216.891 Base-Backbone interact. energy: -0.387 local terms energy: -247.865289 where: bonds (distance) C4'-P energy: -47.905 bonds (distance) P-C4' energy: -46.741 flat angles C4'-P-C4' energy: -46.170 flat angles P-C4'-P energy: -42.207 tors. eta vs tors. theta energy: -64.842 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: 3 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -775.849082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.849082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.849082 (E_RNA) where: Base-Base interactions energy: -543.642 where: short stacking energy: -230.080 Base-Backbone interact. energy: -1.158 local terms energy: -231.049467 where: bonds (distance) C4'-P energy: -40.407 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -43.831 flat angles P-C4'-P energy: -36.697 tors. eta vs tors. theta energy: -66.692 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: 4 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -715.970894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.970894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.970894 (E_RNA) where: Base-Base interactions energy: -494.966 where: short stacking energy: -209.784 Base-Backbone interact. energy: -1.248 local terms energy: -219.756446 where: bonds (distance) C4'-P energy: -35.673 bonds (distance) P-C4' energy: -40.025 flat angles C4'-P-C4' energy: -48.478 flat angles P-C4'-P energy: -28.447 tors. eta vs tors. theta energy: -67.133 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: 5, replica: 9 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -652.462171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.462171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.462171 (E_RNA) where: Base-Base interactions energy: -458.496 where: short stacking energy: -199.391 Base-Backbone interact. energy: -0.889 local terms energy: -193.076786 where: bonds (distance) C4'-P energy: -28.872 bonds (distance) P-C4' energy: -38.570 flat angles C4'-P-C4' energy: -44.781 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -50.311 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: 6, replica: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -610.146593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.146593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.146593 (E_RNA) where: Base-Base interactions energy: -415.636 where: short stacking energy: -178.089 Base-Backbone interact. energy: -1.328 local terms energy: -193.183205 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -28.620 flat angles C4'-P-C4' energy: -45.095 flat angles P-C4'-P energy: -30.471 tors. eta vs tors. theta energy: -45.937 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: 7, replica: 5 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -442.227177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.227177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.227177 (E_RNA) where: Base-Base interactions energy: -283.308 where: short stacking energy: -130.308 Base-Backbone interact. energy: -1.947 local terms energy: -156.972954 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -43.387 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.364 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: 8, replica: 8 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -400.039726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.039726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.039726 (E_RNA) where: Base-Base interactions energy: -236.704 where: short stacking energy: -105.221 Base-Backbone interact. energy: -1.090 local terms energy: -162.245782 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -37.723 flat angles C4'-P-C4' energy: -36.661 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -23.685 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: 1 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -327.730757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.730757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.730757 (E_RNA) where: Base-Base interactions energy: -172.935 where: short stacking energy: -80.394 Base-Backbone interact. energy: 0.400 local terms energy: -155.195176 where: bonds (distance) C4'-P energy: -44.532 bonds (distance) P-C4' energy: -42.764 flat angles C4'-P-C4' energy: -39.613 flat angles P-C4'-P energy: -22.335 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: 7 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -206.969966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.969966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.969966 (E_RNA) where: Base-Base interactions energy: -70.215 where: short stacking energy: -54.863 Base-Backbone interact. energy: -0.495 local terms energy: -136.260123 where: bonds (distance) C4'-P energy: -42.958 bonds (distance) P-C4' energy: -41.554 flat angles C4'-P-C4' energy: -28.611 flat angles P-C4'-P energy: -21.384 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: 1, replica: 6 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -829.174093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.174093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.174093 (E_RNA) where: Base-Base interactions energy: -568.957 where: short stacking energy: -233.371 Base-Backbone interact. energy: -0.940 local terms energy: -259.276928 where: bonds (distance) C4'-P energy: -48.923 bonds (distance) P-C4' energy: -48.166 flat angles C4'-P-C4' energy: -53.469 flat angles P-C4'-P energy: -38.981 tors. eta vs tors. theta energy: -69.738 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: 2, replica: 3 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -797.203370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.203370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.203370 (E_RNA) where: Base-Base interactions energy: -555.330 where: short stacking energy: -233.348 Base-Backbone interact. energy: -1.076 local terms energy: -240.797340 where: bonds (distance) C4'-P energy: -41.552 bonds (distance) P-C4' energy: -49.107 flat angles C4'-P-C4' energy: -49.105 flat angles P-C4'-P energy: -31.199 tors. eta vs tors. theta energy: -69.835 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: 3, replica: 2 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -763.438280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.438280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.438280 (E_RNA) where: Base-Base interactions energy: -516.150 where: short stacking energy: -228.819 Base-Backbone interact. energy: -0.125 local terms energy: -247.163662 where: bonds (distance) C4'-P energy: -46.762 bonds (distance) P-C4' energy: -51.241 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -28.969 tors. eta vs tors. theta energy: -68.591 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: 4, replica: 4 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -715.972211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.972211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.972211 (E_RNA) where: Base-Base interactions energy: -493.448 where: short stacking energy: -222.318 Base-Backbone interact. energy: 0.796 local terms energy: -223.320331 where: bonds (distance) C4'-P energy: -46.109 bonds (distance) P-C4' energy: -43.062 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: -66.942 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: 5, replica: 9 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -680.947124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.947124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.947124 (E_RNA) where: Base-Base interactions energy: -466.541 where: short stacking energy: -210.415 Base-Backbone interact. energy: -0.975 local terms energy: -213.430782 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -43.439 flat angles P-C4'-P energy: -27.208 tors. eta vs tors. theta energy: -57.295 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: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -634.131784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.131784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.131784 (E_RNA) where: Base-Base interactions energy: -428.512 where: short stacking energy: -187.440 Base-Backbone interact. energy: 0.487 local terms energy: -206.107480 where: bonds (distance) C4'-P energy: -34.813 bonds (distance) P-C4' energy: -40.927 flat angles C4'-P-C4' energy: -45.958 flat angles P-C4'-P energy: -31.318 tors. eta vs tors. theta energy: -53.093 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: 5 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -411.557588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.557588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.557588 (E_RNA) where: Base-Base interactions energy: -242.323 where: short stacking energy: -120.578 Base-Backbone interact. energy: 0.043 local terms energy: -169.277608 where: bonds (distance) C4'-P energy: -46.826 bonds (distance) P-C4' energy: -38.006 flat angles C4'-P-C4' energy: -43.529 flat angles P-C4'-P energy: -19.402 tors. eta vs tors. theta energy: -21.515 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: 8 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -390.314930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.314930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.314930 (E_RNA) where: Base-Base interactions energy: -238.625 where: short stacking energy: -111.712 Base-Backbone interact. energy: -0.743 local terms energy: -150.947197 where: bonds (distance) C4'-P energy: -40.008 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -34.830 flat angles P-C4'-P energy: -17.972 tors. eta vs tors. theta energy: -24.876 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: 393 Temperature: 1.300000 Total energy: -345.076901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.076901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.076901 (E_RNA) where: Base-Base interactions energy: -187.922 where: short stacking energy: -92.055 Base-Backbone interact. energy: -2.590 local terms energy: -154.564442 where: bonds (distance) C4'-P energy: -40.434 bonds (distance) P-C4' energy: -42.947 flat angles C4'-P-C4' energy: -41.113 flat angles P-C4'-P energy: -24.864 tors. eta vs tors. theta energy: -5.206 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: 7 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -195.447707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.447707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.447707 (E_RNA) where: Base-Base interactions energy: -65.452 where: short stacking energy: -61.188 Base-Backbone interact. energy: -0.994 local terms energy: -129.001828 where: bonds (distance) C4'-P energy: -31.987 bonds (distance) P-C4' energy: -42.132 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -20.944 tors. eta vs tors. theta energy: -1.642 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: 1, replica: 6 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -826.216177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.216177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.216177 (E_RNA) where: Base-Base interactions energy: -571.580 where: short stacking energy: -246.603 Base-Backbone interact. energy: -0.729 local terms energy: -253.906390 where: bonds (distance) C4'-P energy: -47.489 bonds (distance) P-C4' energy: -44.229 flat angles C4'-P-C4' energy: -56.099 flat angles P-C4'-P energy: -32.885 tors. eta vs tors. theta energy: -73.203 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: 2, replica: 3 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -795.304664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.304664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.304664 (E_RNA) where: Base-Base interactions energy: -556.647 where: short stacking energy: -222.230 Base-Backbone interact. energy: -2.382 local terms energy: -236.275980 where: bonds (distance) C4'-P energy: -45.379 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -61.915 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: 4 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -719.492822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.492822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.492822 (E_RNA) where: Base-Base interactions energy: -494.615 where: short stacking energy: -205.255 Base-Backbone interact. energy: 3.653 local terms energy: -228.530588 where: bonds (distance) C4'-P energy: -43.045 bonds (distance) P-C4' energy: -48.514 flat angles C4'-P-C4' energy: -44.296 flat angles P-C4'-P energy: -30.952 tors. eta vs tors. theta energy: -61.723 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: 2 ===================================== Write number: 394 Temperature: 1.050000 Total energy: -737.582410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.582410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.582410 (E_RNA) where: Base-Base interactions energy: -499.038 where: short stacking energy: -227.711 Base-Backbone interact. energy: -0.088 local terms energy: -238.456740 where: bonds (distance) C4'-P energy: -49.760 bonds (distance) P-C4' energy: -45.506 flat angles C4'-P-C4' energy: -48.565 flat angles P-C4'-P energy: -27.681 tors. eta vs tors. theta energy: -66.945 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -666.162590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.162590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.162590 (E_RNA) where: Base-Base interactions energy: -459.716 where: short stacking energy: -201.243 Base-Backbone interact. energy: -0.989 local terms energy: -205.457395 where: bonds (distance) C4'-P energy: -34.405 bonds (distance) P-C4' energy: -46.804 flat angles C4'-P-C4' energy: -47.937 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -55.504 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: 9 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -623.804063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.804063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.804063 (E_RNA) where: Base-Base interactions energy: -415.485 where: short stacking energy: -181.810 Base-Backbone interact. energy: -0.533 local terms energy: -207.786609 where: bonds (distance) C4'-P energy: -40.014 bonds (distance) P-C4' energy: -39.645 flat angles C4'-P-C4' energy: -50.128 flat angles P-C4'-P energy: -29.906 tors. eta vs tors. theta energy: -48.093 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: 8 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -402.347250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.347250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.347250 (E_RNA) where: Base-Base interactions energy: -229.847 where: short stacking energy: -115.791 Base-Backbone interact. energy: -1.080 local terms energy: -171.420268 where: bonds (distance) C4'-P energy: -41.942 bonds (distance) P-C4' energy: -34.480 flat angles C4'-P-C4' energy: -49.906 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -18.655 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: 5 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -401.802689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.802689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.802689 (E_RNA) where: Base-Base interactions energy: -243.764 where: short stacking energy: -131.714 Base-Backbone interact. energy: -0.355 local terms energy: -157.684006 where: bonds (distance) C4'-P energy: -22.183 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -39.416 flat angles P-C4'-P energy: -28.808 tors. eta vs tors. theta energy: -28.489 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: 9, replica: 1 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -347.355412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.355412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.355412 (E_RNA) where: Base-Base interactions energy: -183.967 where: short stacking energy: -106.021 Base-Backbone interact. energy: -0.466 local terms energy: -162.922741 where: bonds (distance) C4'-P energy: -41.697 bonds (distance) P-C4' energy: -40.646 flat angles C4'-P-C4' energy: -38.779 flat angles P-C4'-P energy: -24.561 tors. eta vs tors. theta energy: -17.240 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: 10, replica: 7 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -188.846022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.846022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.846022 (E_RNA) where: Base-Base interactions energy: -53.937 where: short stacking energy: -51.708 Base-Backbone interact. energy: -1.944 local terms energy: -132.965444 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -37.498 flat angles C4'-P-C4' energy: -30.758 flat angles P-C4'-P energy: -27.745 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: 6 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -822.496001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.496001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.496001 (E_RNA) where: Base-Base interactions energy: -562.439 where: short stacking energy: -245.217 Base-Backbone interact. energy: -0.530 local terms energy: -259.527036 where: bonds (distance) C4'-P energy: -42.867 bonds (distance) P-C4' energy: -51.844 flat angles C4'-P-C4' energy: -53.060 flat angles P-C4'-P energy: -35.721 tors. eta vs tors. theta energy: -76.035 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: 3 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -785.130627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.130627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.130627 (E_RNA) where: Base-Base interactions energy: -553.512 where: short stacking energy: -219.820 Base-Backbone interact. energy: 0.639 local terms energy: -232.257414 where: bonds (distance) C4'-P energy: -47.203 bonds (distance) P-C4' energy: -36.660 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -32.568 tors. eta vs tors. theta energy: -68.240 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: 3, replica: 4 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -741.317396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.317396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.317396 (E_RNA) where: Base-Base interactions energy: -495.736 where: short stacking energy: -229.519 Base-Backbone interact. energy: -0.659 local terms energy: -244.922447 where: bonds (distance) C4'-P energy: -50.802 bonds (distance) P-C4' energy: -44.361 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -30.538 tors. eta vs tors. theta energy: -71.143 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: 10 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -709.614962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.614962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.614962 (E_RNA) where: Base-Base interactions energy: -467.273 where: short stacking energy: -217.513 Base-Backbone interact. energy: -0.509 local terms energy: -241.833265 where: bonds (distance) C4'-P energy: -44.112 bonds (distance) P-C4' energy: -43.131 flat angles C4'-P-C4' energy: -57.392 flat angles P-C4'-P energy: -25.816 tors. eta vs tors. theta energy: -71.381 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: 5, replica: 2 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -721.820300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.820300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.820300 (E_RNA) where: Base-Base interactions energy: -499.247 where: short stacking energy: -226.109 Base-Backbone interact. energy: -0.127 local terms energy: -222.446134 where: bonds (distance) C4'-P energy: -48.468 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -48.553 flat angles P-C4'-P energy: -18.029 tors. eta vs tors. theta energy: -67.359 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: 6, replica: 9 ===================================== Write number: 395 Temperature: 1.150000 Total energy: -636.878494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.878494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.878494 (E_RNA) where: Base-Base interactions energy: -434.655 where: short stacking energy: -170.969 Base-Backbone interact. energy: 0.349 local terms energy: -202.572465 where: bonds (distance) C4'-P energy: -36.384 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -45.632 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: 7, replica: 8 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -381.560076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.560076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.560076 (E_RNA) where: Base-Base interactions energy: -232.445 where: short stacking energy: -98.623 Base-Backbone interact. energy: 3.497 local terms energy: -152.612182 where: bonds (distance) C4'-P energy: -35.301 bonds (distance) P-C4' energy: -43.510 flat angles C4'-P-C4' energy: -44.640 flat angles P-C4'-P energy: -14.632 tors. eta vs tors. theta energy: -14.529 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: 8, replica: 5 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -413.295230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.295230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.295230 (E_RNA) where: Base-Base interactions energy: -245.605 where: short stacking energy: -102.168 Base-Backbone interact. energy: -0.400 local terms energy: -167.290772 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -42.690 flat angles C4'-P-C4' energy: -37.514 flat angles P-C4'-P energy: -21.393 tors. eta vs tors. theta energy: -23.875 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: 1 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -403.784318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.784318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.784318 (E_RNA) where: Base-Base interactions energy: -234.145 where: short stacking energy: -104.105 Base-Backbone interact. energy: -1.771 local terms energy: -167.868087 where: bonds (distance) C4'-P energy: -32.870 bonds (distance) P-C4' energy: -46.085 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -24.710 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: 10, replica: 7 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -213.358735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.358735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.358735 (E_RNA) where: Base-Base interactions energy: -102.825 where: short stacking energy: -78.333 Base-Backbone interact. energy: 3.180 local terms energy: -113.713349 where: bonds (distance) C4'-P energy: -21.186 bonds (distance) P-C4' energy: -41.340 flat angles C4'-P-C4' energy: -30.549 flat angles P-C4'-P energy: -25.596 tors. eta vs tors. theta energy: 4.958 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: 6 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -829.520203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.520203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.520203 (E_RNA) where: Base-Base interactions energy: -575.812 where: short stacking energy: -251.405 Base-Backbone interact. energy: -0.197 local terms energy: -253.510863 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -43.560 flat angles C4'-P-C4' energy: -54.826 flat angles P-C4'-P energy: -33.861 tors. eta vs tors. theta energy: -79.691 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: 2, replica: 3 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -781.014001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.014001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.014001 (E_RNA) where: Base-Base interactions energy: -562.046 where: short stacking energy: -217.671 Base-Backbone interact. energy: 2.299 local terms energy: -221.266964 where: bonds (distance) C4'-P energy: -39.771 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -47.779 flat angles P-C4'-P energy: -28.393 tors. eta vs tors. theta energy: -63.491 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: 396 Temperature: 1.000000 Total energy: -708.854415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.854415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.854415 (E_RNA) where: Base-Base interactions energy: -486.076 where: short stacking energy: -218.956 Base-Backbone interact. energy: -1.618 local terms energy: -221.160290 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -41.224 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -35.279 tors. eta vs tors. theta energy: -57.857 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: 396 Temperature: 1.050000 Total energy: -713.263148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.263148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.263148 (E_RNA) where: Base-Base interactions energy: -487.844 where: short stacking energy: -215.923 Base-Backbone interact. energy: -0.853 local terms energy: -224.566630 where: bonds (distance) C4'-P energy: -44.827 bonds (distance) P-C4' energy: -45.899 flat angles C4'-P-C4' energy: -34.865 flat angles P-C4'-P energy: -30.885 tors. eta vs tors. theta energy: -68.091 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: 5, replica: 2 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -701.497151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.497151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.497151 (E_RNA) where: Base-Base interactions energy: -473.021 where: short stacking energy: -218.246 Base-Backbone interact. energy: -0.448 local terms energy: -228.028450 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -48.673 flat angles C4'-P-C4' energy: -48.564 flat angles P-C4'-P energy: -22.895 tors. eta vs tors. theta energy: -67.848 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: 9 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -648.499629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.499629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.499629 (E_RNA) where: Base-Base interactions energy: -444.161 where: short stacking energy: -182.335 Base-Backbone interact. energy: 0.043 local terms energy: -204.380859 where: bonds (distance) C4'-P energy: -52.463 bonds (distance) P-C4' energy: -36.285 flat angles C4'-P-C4' energy: -42.464 flat angles P-C4'-P energy: -20.519 tors. eta vs tors. theta energy: -52.649 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: 5 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -418.073007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.073007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.073007 (E_RNA) where: Base-Base interactions energy: -245.238 where: short stacking energy: -125.875 Base-Backbone interact. energy: -0.115 local terms energy: -172.719493 where: bonds (distance) C4'-P energy: -34.988 bonds (distance) P-C4' energy: -40.311 flat angles C4'-P-C4' energy: -39.992 flat angles P-C4'-P energy: -32.425 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: 8, replica: 8 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -381.268850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.268850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.268850 (E_RNA) where: Base-Base interactions energy: -223.397 where: short stacking energy: -122.610 Base-Backbone interact. energy: 0.373 local terms energy: -158.244438 where: bonds (distance) C4'-P energy: -38.506 bonds (distance) P-C4' energy: -25.693 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -30.042 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: 9, replica: 1 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -386.205632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.205632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.205632 (E_RNA) where: Base-Base interactions energy: -213.340 where: short stacking energy: -96.341 Base-Backbone interact. energy: 0.166 local terms energy: -173.032225 where: bonds (distance) C4'-P energy: -43.019 bonds (distance) P-C4' energy: -42.375 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -26.604 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: 10, replica: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -207.045009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.045009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.045009 (E_RNA) where: Base-Base interactions energy: -74.189 where: short stacking energy: -72.904 Base-Backbone interact. energy: 4.094 local terms energy: -136.950704 where: bonds (distance) C4'-P energy: -43.142 bonds (distance) P-C4' energy: -34.333 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -24.196 tors. eta vs tors. theta energy: 2.047 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: 1, replica: 6 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -831.238651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.238651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.238651 (E_RNA) where: Base-Base interactions energy: -581.365 where: short stacking energy: -250.215 Base-Backbone interact. energy: -0.166 local terms energy: -249.708026 where: bonds (distance) C4'-P energy: -41.770 bonds (distance) P-C4' energy: -43.306 flat angles C4'-P-C4' energy: -51.114 flat angles P-C4'-P energy: -38.099 tors. eta vs tors. theta energy: -75.419 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: 3 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -788.105332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.105332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.105332 (E_RNA) where: Base-Base interactions energy: -549.762 where: short stacking energy: -226.931 Base-Backbone interact. energy: -0.183 local terms energy: -238.160310 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -50.873 flat angles P-C4'-P energy: -32.990 tors. eta vs tors. theta energy: -63.507 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: 10 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -698.079451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.079451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.079451 (E_RNA) where: Base-Base interactions energy: -468.615 where: short stacking energy: -216.414 Base-Backbone interact. energy: -0.215 local terms energy: -229.249356 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -44.645 flat angles C4'-P-C4' energy: -42.471 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -60.157 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: 397 Temperature: 1.050000 Total energy: -714.069435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.069435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.069435 (E_RNA) where: Base-Base interactions energy: -487.386 where: short stacking energy: -205.528 Base-Backbone interact. energy: -0.191 local terms energy: -226.492022 where: bonds (distance) C4'-P energy: -40.488 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -45.564 flat angles P-C4'-P energy: -29.429 tors. eta vs tors. theta energy: -65.154 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: 5, replica: 2 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -734.252442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.252442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.252442 (E_RNA) where: Base-Base interactions energy: -509.998 where: short stacking energy: -226.850 Base-Backbone interact. energy: 1.240 local terms energy: -225.494675 where: bonds (distance) C4'-P energy: -45.315 bonds (distance) P-C4' energy: -45.864 flat angles C4'-P-C4' energy: -40.676 flat angles P-C4'-P energy: -29.032 tors. eta vs tors. theta energy: -64.608 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: 6, replica: 9 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -628.124995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.124995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.124995 (E_RNA) where: Base-Base interactions energy: -431.018 where: short stacking energy: -169.032 Base-Backbone interact. energy: -0.165 local terms energy: -196.942520 where: bonds (distance) C4'-P energy: -46.153 bonds (distance) P-C4' energy: -35.059 flat angles C4'-P-C4' energy: -45.386 flat angles P-C4'-P energy: -24.872 tors. eta vs tors. theta energy: -45.472 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: 7, replica: 5 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -418.287401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.287401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.287401 (E_RNA) where: Base-Base interactions energy: -240.903 where: short stacking energy: -116.446 Base-Backbone interact. energy: -1.022 local terms energy: -176.361958 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -44.030 flat angles C4'-P-C4' energy: -36.008 flat angles P-C4'-P energy: -25.683 tors. eta vs tors. theta energy: -29.236 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: 397 Temperature: 1.250000 Total energy: -356.949545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.949545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.949545 (E_RNA) where: Base-Base interactions energy: -193.656 where: short stacking energy: -104.466 Base-Backbone interact. energy: 0.779 local terms energy: -164.072653 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -45.777 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -26.844 tors. eta vs tors. theta energy: -15.658 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: 9, replica: 1 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -402.397588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.397588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.397588 (E_RNA) where: Base-Base interactions energy: -245.783 where: short stacking energy: -120.898 Base-Backbone interact. energy: -0.676 local terms energy: -155.939035 where: bonds (distance) C4'-P energy: -25.646 bonds (distance) P-C4' energy: -45.148 flat angles C4'-P-C4' energy: -38.569 flat angles P-C4'-P energy: -18.337 tors. eta vs tors. theta energy: -28.238 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: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -186.982351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.982351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.982351 (E_RNA) where: Base-Base interactions energy: -68.229 where: short stacking energy: -57.934 Base-Backbone interact. energy: -0.824 local terms energy: -117.928725 where: bonds (distance) C4'-P energy: -23.028 bonds (distance) P-C4' energy: -33.751 flat angles C4'-P-C4' energy: -37.943 flat angles P-C4'-P energy: -23.614 tors. eta vs tors. theta energy: 0.406 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: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -814.432243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -814.432243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -814.432243 (E_RNA) where: Base-Base interactions energy: -567.744 where: short stacking energy: -222.559 Base-Backbone interact. energy: -1.275 local terms energy: -245.413129 where: bonds (distance) C4'-P energy: -48.262 bonds (distance) P-C4' energy: -48.160 flat angles C4'-P-C4' energy: -45.982 flat angles P-C4'-P energy: -40.138 tors. eta vs tors. theta energy: -62.871 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: 6 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -816.221909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.221909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.221909 (E_RNA) where: Base-Base interactions energy: -563.976 where: short stacking energy: -249.145 Base-Backbone interact. energy: -0.922 local terms energy: -251.323939 where: bonds (distance) C4'-P energy: -41.624 bonds (distance) P-C4' energy: -42.641 flat angles C4'-P-C4' energy: -50.031 flat angles P-C4'-P energy: -39.154 tors. eta vs tors. theta energy: -77.874 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: 3, replica: 10 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -707.510939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.510939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.510939 (E_RNA) where: Base-Base interactions energy: -472.376 where: short stacking energy: -217.351 Base-Backbone interact. energy: -0.243 local terms energy: -234.891794 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -44.194 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -34.056 tors. eta vs tors. theta energy: -61.525 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: 4, replica: 4 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -699.363015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.363015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.363015 (E_RNA) where: Base-Base interactions energy: -485.054 where: short stacking energy: -209.698 Base-Backbone interact. energy: -1.117 local terms energy: -213.191986 where: bonds (distance) C4'-P energy: -36.986 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -42.434 flat angles P-C4'-P energy: -34.700 tors. eta vs tors. theta energy: -59.166 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: 5, replica: 2 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -719.393088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.393088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.393088 (E_RNA) where: Base-Base interactions energy: -503.397 where: short stacking energy: -214.235 Base-Backbone interact. energy: -0.447 local terms energy: -215.549287 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -38.179 flat angles C4'-P-C4' energy: -44.724 flat angles P-C4'-P energy: -28.669 tors. eta vs tors. theta energy: -66.767 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: 6, replica: 9 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -613.416272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.416272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.416272 (E_RNA) where: Base-Base interactions energy: -419.843 where: short stacking energy: -168.703 Base-Backbone interact. energy: -0.054 local terms energy: -193.518531 where: bonds (distance) C4'-P energy: -33.902 bonds (distance) P-C4' energy: -44.563 flat angles C4'-P-C4' energy: -42.891 flat angles P-C4'-P energy: -30.109 tors. eta vs tors. theta energy: -42.054 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: 5 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -418.678180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.678180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.678180 (E_RNA) where: Base-Base interactions energy: -241.213 where: short stacking energy: -129.355 Base-Backbone interact. energy: -1.917 local terms energy: -175.547658 where: bonds (distance) C4'-P energy: -30.311 bonds (distance) P-C4' energy: -49.877 flat angles C4'-P-C4' energy: -45.543 flat angles P-C4'-P energy: -20.382 tors. eta vs tors. theta energy: -29.435 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: 8, replica: 8 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -348.761477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.761477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.761477 (E_RNA) where: Base-Base interactions energy: -179.637 where: short stacking energy: -99.555 Base-Backbone interact. energy: -2.877 local terms energy: -166.247892 where: bonds (distance) C4'-P energy: -44.901 bonds (distance) P-C4' energy: -45.722 flat angles C4'-P-C4' energy: -37.115 flat angles P-C4'-P energy: -22.115 tors. eta vs tors. theta energy: -16.395 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: 1 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -388.319739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.319739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.319739 (E_RNA) where: Base-Base interactions energy: -237.487 where: short stacking energy: -100.190 Base-Backbone interact. energy: -1.226 local terms energy: -149.606963 where: bonds (distance) C4'-P energy: -32.250 bonds (distance) P-C4' energy: -35.932 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -28.738 tors. eta vs tors. theta energy: -6.027 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: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -195.253670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.253670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.253670 (E_RNA) where: Base-Base interactions energy: -64.072 where: short stacking energy: -47.241 Base-Backbone interact. energy: -0.795 local terms energy: -130.386639 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.681 flat angles C4'-P-C4' energy: -36.739 flat angles P-C4'-P energy: -25.879 tors. eta vs tors. theta energy: 11.724 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: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -802.902481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.902481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.902481 (E_RNA) where: Base-Base interactions energy: -570.875 where: short stacking energy: -227.582 Base-Backbone interact. energy: -1.302 local terms energy: -230.725460 where: bonds (distance) C4'-P energy: -39.769 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -48.517 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -68.223 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: 6 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -806.896528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.896528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.896528 (E_RNA) where: Base-Base interactions energy: -549.656 where: short stacking energy: -238.282 Base-Backbone interact. energy: -0.177 local terms energy: -257.062729 where: bonds (distance) C4'-P energy: -47.051 bonds (distance) P-C4' energy: -46.620 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -33.346 tors. eta vs tors. theta energy: -78.017 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: 3, replica: 10 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -722.287079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.287079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.287079 (E_RNA) where: Base-Base interactions energy: -500.154 where: short stacking energy: -220.413 Base-Backbone interact. energy: -1.589 local terms energy: -220.544678 where: bonds (distance) C4'-P energy: -41.698 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -47.598 flat angles P-C4'-P energy: -26.241 tors. eta vs tors. theta energy: -66.853 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: 4, replica: 2 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -732.107938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.107938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.107938 (E_RNA) where: Base-Base interactions energy: -498.523 where: short stacking energy: -217.566 Base-Backbone interact. energy: -0.296 local terms energy: -233.289121 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -49.461 flat angles P-C4'-P energy: -30.202 tors. eta vs tors. theta energy: -67.189 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: 4 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -672.302026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.302026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.302026 (E_RNA) where: Base-Base interactions energy: -471.751 where: short stacking energy: -191.030 Base-Backbone interact. energy: -0.968 local terms energy: -199.582853 where: bonds (distance) C4'-P energy: -42.994 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -24.754 tors. eta vs tors. theta energy: -55.405 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: 9 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -625.811582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.811582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.811582 (E_RNA) where: Base-Base interactions energy: -418.480 where: short stacking energy: -185.642 Base-Backbone interact. energy: -0.967 local terms energy: -206.364695 where: bonds (distance) C4'-P energy: -44.782 bonds (distance) P-C4' energy: -44.300 flat angles C4'-P-C4' energy: -42.064 flat angles P-C4'-P energy: -28.381 tors. eta vs tors. theta energy: -46.839 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: 5 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -434.707501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.707501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.707501 (E_RNA) where: Base-Base interactions energy: -286.816 where: short stacking energy: -116.101 Base-Backbone interact. energy: -1.012 local terms energy: -146.879277 where: bonds (distance) C4'-P energy: -32.079 bonds (distance) P-C4' energy: -41.102 flat angles C4'-P-C4' energy: -28.423 flat angles P-C4'-P energy: -24.475 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: 8, replica: 8 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -373.570440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.570440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.570440 (E_RNA) where: Base-Base interactions energy: -201.493 where: short stacking energy: -105.591 Base-Backbone interact. energy: -1.477 local terms energy: -170.600658 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -43.275 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -24.020 tors. eta vs tors. theta energy: -17.211 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: 9, replica: 1 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -372.934607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.934607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.934607 (E_RNA) where: Base-Base interactions energy: -226.341 where: short stacking energy: -109.069 Base-Backbone interact. energy: -1.007 local terms energy: -145.586387 where: bonds (distance) C4'-P energy: -36.162 bonds (distance) P-C4' energy: -33.911 flat angles C4'-P-C4' energy: -42.059 flat angles P-C4'-P energy: -25.383 tors. eta vs tors. theta energy: -8.072 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: 7 ===================================== Write number: 399 Temperature: 1.350000 Total energy: -221.602355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.602355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.602355 (E_RNA) where: Base-Base interactions energy: -94.113 where: short stacking energy: -63.129 Base-Backbone interact. energy: -0.917 local terms energy: -126.572268 where: bonds (distance) C4'-P energy: -30.407 bonds (distance) P-C4' energy: -38.082 flat angles C4'-P-C4' energy: -28.316 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -8.788 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: 1, replica: 6 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -819.904889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.904889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.904889 (E_RNA) where: Base-Base interactions energy: -574.078 where: short stacking energy: -261.488 Base-Backbone interact. energy: -0.128 local terms energy: -245.699451 where: bonds (distance) C4'-P energy: -46.052 bonds (distance) P-C4' energy: -44.102 flat angles C4'-P-C4' energy: -47.215 flat angles P-C4'-P energy: -32.376 tors. eta vs tors. theta energy: -75.955 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -801.268521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.268521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.268521 (E_RNA) where: Base-Base interactions energy: -561.895 where: short stacking energy: -222.320 Base-Backbone interact. energy: -1.873 local terms energy: -237.499802 where: bonds (distance) C4'-P energy: -42.363 bonds (distance) P-C4' energy: -42.198 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -32.636 tors. eta vs tors. theta energy: -67.647 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: 3, replica: 2 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -752.575204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.575204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.575204 (E_RNA) where: Base-Base interactions energy: -521.011 where: short stacking energy: -231.985 Base-Backbone interact. energy: -0.657 local terms energy: -230.907489 where: bonds (distance) C4'-P energy: -39.381 bonds (distance) P-C4' energy: -42.168 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -67.831 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: 4, replica: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -702.116590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.116590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.116590 (E_RNA) where: Base-Base interactions energy: -471.780 where: short stacking energy: -207.804 Base-Backbone interact. energy: -1.482 local terms energy: -228.855048 where: bonds (distance) C4'-P energy: -38.534 bonds (distance) P-C4' energy: -49.213 flat angles C4'-P-C4' energy: -50.493 flat angles P-C4'-P energy: -28.513 tors. eta vs tors. theta energy: -62.103 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: 5, replica: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -683.339842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.339842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.339842 (E_RNA) where: Base-Base interactions energy: -482.078 where: short stacking energy: -194.519 Base-Backbone interact. energy: -0.939 local terms energy: -200.322380 where: bonds (distance) C4'-P energy: -31.814 bonds (distance) P-C4' energy: -36.437 flat angles C4'-P-C4' energy: -54.326 flat angles P-C4'-P energy: -28.068 tors. eta vs tors. theta energy: -49.678 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: 9 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -645.623948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.623948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.623948 (E_RNA) where: Base-Base interactions energy: -442.341 where: short stacking energy: -180.039 Base-Backbone interact. energy: 1.158 local terms energy: -204.441011 where: bonds (distance) C4'-P energy: -41.976 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -33.402 tors. eta vs tors. theta energy: -44.047 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: 7, replica: 5 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -425.185488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.185488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.185488 (E_RNA) where: Base-Base interactions energy: -256.003 where: short stacking energy: -120.422 Base-Backbone interact. energy: 0.284 local terms energy: -169.466260 where: bonds (distance) C4'-P energy: -38.889 bonds (distance) P-C4' energy: -42.273 flat angles C4'-P-C4' energy: -34.316 flat angles P-C4'-P energy: -28.489 tors. eta vs tors. theta energy: -25.500 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: 8, replica: 8 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -374.276052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.276052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.276052 (E_RNA) where: Base-Base interactions energy: -223.176 where: short stacking energy: -111.944 Base-Backbone interact. energy: -0.326 local terms energy: -150.774464 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -39.853 flat angles P-C4'-P energy: -15.277 tors. eta vs tors. theta energy: -18.185 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: 9, replica: 1 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -369.175920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.175920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.175920 (E_RNA) where: Base-Base interactions energy: -226.725 where: short stacking energy: -94.836 Base-Backbone interact. energy: -0.293 local terms energy: -142.157711 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -33.320 flat angles P-C4'-P energy: -23.418 tors. eta vs tors. theta energy: -13.035 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: 10, replica: 7 ===================================== Write number: 400 Temperature: 1.350000 Total energy: -219.425913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.425913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.425913 (E_RNA) where: Base-Base interactions energy: -85.802 where: short stacking energy: -69.013 Base-Backbone interact. energy: 1.461 local terms energy: -135.085157 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -40.250 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -19.726 tors. eta vs tors. theta energy: 5.463 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: 1, replica: 6 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -826.099945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.099945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.099945 (E_RNA) where: Base-Base interactions energy: -563.444 where: short stacking energy: -254.549 Base-Backbone interact. energy: -0.610 local terms energy: -262.045707 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -51.230 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -38.492 tors. eta vs tors. theta energy: -78.310 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: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -765.581747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.581747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.581747 (E_RNA) where: Base-Base interactions energy: -537.883 where: short stacking energy: -228.273 Base-Backbone interact. energy: -0.562 local terms energy: -227.136234 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -43.349 flat angles C4'-P-C4' energy: -41.425 flat angles P-C4'-P energy: -32.308 tors. eta vs tors. theta energy: -68.587 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: 3, replica: 2 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -728.200740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.200740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.200740 (E_RNA) where: Base-Base interactions energy: -509.258 where: short stacking energy: -216.000 Base-Backbone interact. energy: -0.256 local terms energy: -218.687312 where: bonds (distance) C4'-P energy: -44.386 bonds (distance) P-C4' energy: -46.730 flat angles C4'-P-C4' energy: -39.480 flat angles P-C4'-P energy: -23.904 tors. eta vs tors. theta energy: -64.188 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: 4 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -699.683362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.683362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.683362 (E_RNA) where: Base-Base interactions energy: -481.465 where: short stacking energy: -201.699 Base-Backbone interact. energy: -0.577 local terms energy: -217.642073 where: bonds (distance) C4'-P energy: -41.117 bonds (distance) P-C4' energy: -43.014 flat angles C4'-P-C4' energy: -42.716 flat angles P-C4'-P energy: -26.361 tors. eta vs tors. theta energy: -64.433 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: 5, replica: 10 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -676.250774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.250774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.250774 (E_RNA) where: Base-Base interactions energy: -453.327 where: short stacking energy: -196.316 Base-Backbone interact. energy: -0.305 local terms energy: -222.618434 where: bonds (distance) C4'-P energy: -42.087 bonds (distance) P-C4' energy: -46.882 flat angles C4'-P-C4' energy: -41.967 flat angles P-C4'-P energy: -22.801 tors. eta vs tors. theta energy: -68.881 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: 6, replica: 9 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -610.585795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.585795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.585795 (E_RNA) where: Base-Base interactions energy: -420.456 where: short stacking energy: -181.064 Base-Backbone interact. energy: -0.469 local terms energy: -189.661668 where: bonds (distance) C4'-P energy: -33.192 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -43.779 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -45.228 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: 7, replica: 5 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -428.385737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.385737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.385737 (E_RNA) where: Base-Base interactions energy: -259.388 where: short stacking energy: -117.839 Base-Backbone interact. energy: -0.668 local terms energy: -168.329741 where: bonds (distance) C4'-P energy: -39.671 bonds (distance) P-C4' energy: -40.743 flat angles C4'-P-C4' energy: -33.426 flat angles P-C4'-P energy: -37.062 tors. eta vs tors. theta energy: -17.428 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: 8, replica: 1 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -410.366720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.366720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.366720 (E_RNA) where: Base-Base interactions energy: -257.467 where: short stacking energy: -112.530 Base-Backbone interact. energy: 3.326 local terms energy: -156.225282 where: bonds (distance) C4'-P energy: -45.066 bonds (distance) P-C4' energy: -32.112 flat angles C4'-P-C4' energy: -43.369 flat angles P-C4'-P energy: -18.046 tors. eta vs tors. theta energy: -17.633 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: 9, replica: 8 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -368.140627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.140627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.140627 (E_RNA) where: Base-Base interactions energy: -224.714 where: short stacking energy: -104.746 Base-Backbone interact. energy: -0.822 local terms energy: -142.605331 where: bonds (distance) C4'-P energy: -39.434 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -38.123 flat angles P-C4'-P energy: -17.136 tors. eta vs tors. theta energy: -9.739 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: 7 ===================================== Write number: 401 Temperature: 1.350000 Total energy: -185.256848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.256848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.256848 (E_RNA) where: Base-Base interactions energy: -76.410 where: short stacking energy: -39.384 Base-Backbone interact. energy: 0.871 local terms energy: -109.717864 where: bonds (distance) C4'-P energy: -31.785 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -27.867 flat angles P-C4'-P energy: -19.864 tors. eta vs tors. theta energy: 14.775 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: 1, replica: 6 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -829.643345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.643345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.643345 (E_RNA) where: Base-Base interactions energy: -568.140 where: short stacking energy: -249.562 Base-Backbone interact. energy: -0.373 local terms energy: -261.129634 where: bonds (distance) C4'-P energy: -38.898 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -53.831 flat angles P-C4'-P energy: -42.196 tors. eta vs tors. theta energy: -77.687 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: 3 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -773.518101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.518101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.518101 (E_RNA) where: Base-Base interactions energy: -536.299 where: short stacking energy: -233.674 Base-Backbone interact. energy: -1.147 local terms energy: -236.072455 where: bonds (distance) C4'-P energy: -40.497 bonds (distance) P-C4' energy: -48.666 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -31.914 tors. eta vs tors. theta energy: -64.869 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: 2 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -726.395420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.395420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.395420 (E_RNA) where: Base-Base interactions energy: -501.262 where: short stacking energy: -220.118 Base-Backbone interact. energy: -0.364 local terms energy: -224.769863 where: bonds (distance) C4'-P energy: -36.956 bonds (distance) P-C4' energy: -47.106 flat angles C4'-P-C4' energy: -46.792 flat angles P-C4'-P energy: -25.179 tors. eta vs tors. theta energy: -68.736 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: 4 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -713.914580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.914580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.914580 (E_RNA) where: Base-Base interactions energy: -493.362 where: short stacking energy: -213.295 Base-Backbone interact. energy: 0.482 local terms energy: -221.034360 where: bonds (distance) C4'-P energy: -37.415 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -29.656 tors. eta vs tors. theta energy: -70.917 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: 5, replica: 10 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -686.221677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.221677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.221677 (E_RNA) where: Base-Base interactions energy: -461.093 where: short stacking energy: -222.402 Base-Backbone interact. energy: -0.770 local terms energy: -224.358367 where: bonds (distance) C4'-P energy: -40.159 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -28.966 tors. eta vs tors. theta energy: -63.181 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: 6, replica: 9 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -646.944798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.944798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.944798 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -185.719 Base-Backbone interact. energy: 0.421 local terms energy: -210.655615 where: bonds (distance) C4'-P energy: -40.633 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -46.486 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -47.765 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: 402 Temperature: 1.200000 Total energy: -429.573913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.573913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.573913 (E_RNA) where: Base-Base interactions energy: -270.919 where: short stacking energy: -115.499 Base-Backbone interact. energy: -0.561 local terms energy: -158.093753 where: bonds (distance) C4'-P energy: -36.325 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -32.988 flat angles P-C4'-P energy: -19.482 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: 8, replica: 5 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -392.735534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.735534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.735534 (E_RNA) where: Base-Base interactions energy: -246.178 where: short stacking energy: -122.172 Base-Backbone interact. energy: -0.714 local terms energy: -145.843224 where: bonds (distance) C4'-P energy: -33.544 bonds (distance) P-C4' energy: -32.817 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -17.299 tors. eta vs tors. theta energy: -17.242 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: 8 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -364.457838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.457838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.457838 (E_RNA) where: Base-Base interactions energy: -195.754 where: short stacking energy: -112.667 Base-Backbone interact. energy: -0.731 local terms energy: -167.972770 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -36.626 flat angles P-C4'-P energy: -23.361 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: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -205.413897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.413897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.413897 (E_RNA) where: Base-Base interactions energy: -92.448 where: short stacking energy: -74.488 Base-Backbone interact. energy: 0.947 local terms energy: -113.912544 where: bonds (distance) C4'-P energy: -34.383 bonds (distance) P-C4' energy: -38.592 flat angles C4'-P-C4' energy: -27.360 flat angles P-C4'-P energy: -16.301 tors. eta vs tors. theta energy: 2.723 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: 1, replica: 6 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -823.444996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.444996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.444996 (E_RNA) where: Base-Base interactions energy: -568.142 where: short stacking energy: -247.836 Base-Backbone interact. energy: -0.012 local terms energy: -255.291967 where: bonds (distance) C4'-P energy: -44.293 bonds (distance) P-C4' energy: -41.228 flat angles C4'-P-C4' energy: -52.900 flat angles P-C4'-P energy: -39.617 tors. eta vs tors. theta energy: -77.253 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: 2, replica: 3 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -773.132623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.132623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.132623 (E_RNA) where: Base-Base interactions energy: -537.084 where: short stacking energy: -222.090 Base-Backbone interact. energy: -0.227 local terms energy: -235.822096 where: bonds (distance) C4'-P energy: -44.490 bonds (distance) P-C4' energy: -38.932 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -39.681 tors. eta vs tors. theta energy: -64.196 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: 3, replica: 2 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -724.854396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.854396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.854396 (E_RNA) where: Base-Base interactions energy: -491.979 where: short stacking energy: -213.497 Base-Backbone interact. energy: -0.396 local terms energy: -232.480075 where: bonds (distance) C4'-P energy: -44.355 bonds (distance) P-C4' energy: -43.732 flat angles C4'-P-C4' energy: -46.289 flat angles P-C4'-P energy: -34.148 tors. eta vs tors. theta energy: -63.957 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: 403 Temperature: 1.050000 Total energy: -724.949504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.949504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.949504 (E_RNA) where: Base-Base interactions energy: -491.006 where: short stacking energy: -226.285 Base-Backbone interact. energy: -0.738 local terms energy: -233.205172 where: bonds (distance) C4'-P energy: -41.336 bonds (distance) P-C4' energy: -44.752 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -29.400 tors. eta vs tors. theta energy: -66.765 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -681.824315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.824315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.824315 (E_RNA) where: Base-Base interactions energy: -448.585 where: short stacking energy: -206.911 Base-Backbone interact. energy: -0.233 local terms energy: -233.006250 where: bonds (distance) C4'-P energy: -40.872 bonds (distance) P-C4' energy: -44.271 flat angles C4'-P-C4' energy: -51.080 flat angles P-C4'-P energy: -32.449 tors. eta vs tors. theta energy: -64.333 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: 403 Temperature: 1.150000 Total energy: -654.685156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.685156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.685156 (E_RNA) where: Base-Base interactions energy: -444.485 where: short stacking energy: -169.546 Base-Backbone interact. energy: -2.061 local terms energy: -208.139262 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -49.953 flat angles C4'-P-C4' energy: -41.668 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -50.185 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -406.382140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.382140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.382140 (E_RNA) where: Base-Base interactions energy: -236.829 where: short stacking energy: -123.110 Base-Backbone interact. energy: -0.630 local terms energy: -168.923276 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -23.680 tors. eta vs tors. theta energy: -24.210 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: 8, replica: 5 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -408.473280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.473280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.473280 (E_RNA) where: Base-Base interactions energy: -242.933 where: short stacking energy: -123.149 Base-Backbone interact. energy: -1.281 local terms energy: -164.259009 where: bonds (distance) C4'-P energy: -41.780 bonds (distance) P-C4' energy: -42.676 flat angles C4'-P-C4' energy: -44.787 flat angles P-C4'-P energy: -24.498 tors. eta vs tors. theta energy: -10.518 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: 9, replica: 8 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -280.724994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.724994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.724994 (E_RNA) where: Base-Base interactions energy: -155.140 where: short stacking energy: -82.303 Base-Backbone interact. energy: -0.722 local terms energy: -124.863193 where: bonds (distance) C4'-P energy: -24.838 bonds (distance) P-C4' energy: -48.860 flat angles C4'-P-C4' energy: -13.235 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -8.255 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: 7 ===================================== Write number: 403 Temperature: 1.350000 Total energy: -231.122974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.122974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.122974 (E_RNA) where: Base-Base interactions energy: -85.361 where: short stacking energy: -61.697 Base-Backbone interact. energy: 0.216 local terms energy: -145.978370 where: bonds (distance) C4'-P energy: -37.339 bonds (distance) P-C4' energy: -46.969 flat angles C4'-P-C4' energy: -41.322 flat angles P-C4'-P energy: -23.144 tors. eta vs tors. theta energy: 2.796 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: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -782.255642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.255642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.255642 (E_RNA) where: Base-Base interactions energy: -555.217 where: short stacking energy: -232.716 Base-Backbone interact. energy: -0.453 local terms energy: -226.586345 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -38.686 flat angles C4'-P-C4' energy: -46.983 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -60.838 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: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -819.985173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.985173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.985173 (E_RNA) where: Base-Base interactions energy: -561.440 where: short stacking energy: -233.629 Base-Backbone interact. energy: -0.457 local terms energy: -258.088025 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -49.919 flat angles C4'-P-C4' energy: -52.317 flat angles P-C4'-P energy: -40.175 tors. eta vs tors. theta energy: -70.754 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: 3, replica: 4 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -738.780623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.780623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.780623 (E_RNA) where: Base-Base interactions energy: -508.076 where: short stacking energy: -222.437 Base-Backbone interact. energy: -0.952 local terms energy: -229.751846 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -46.161 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -30.975 tors. eta vs tors. theta energy: -66.824 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: 2 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -722.228744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.228744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.228744 (E_RNA) where: Base-Base interactions energy: -482.406 where: short stacking energy: -220.459 Base-Backbone interact. energy: -0.787 local terms energy: -239.035164 where: bonds (distance) C4'-P energy: -47.892 bonds (distance) P-C4' energy: -42.919 flat angles C4'-P-C4' energy: -53.355 flat angles P-C4'-P energy: -28.359 tors. eta vs tors. theta energy: -66.510 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: 5, replica: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -662.419246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.419246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.419246 (E_RNA) where: Base-Base interactions energy: -446.438 where: short stacking energy: -202.190 Base-Backbone interact. energy: -0.087 local terms energy: -215.894209 where: bonds (distance) C4'-P energy: -36.863 bonds (distance) P-C4' energy: -47.925 flat angles C4'-P-C4' energy: -44.157 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -54.467 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: 6, replica: 9 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -679.317062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.317062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.317062 (E_RNA) where: Base-Base interactions energy: -481.703 where: short stacking energy: -200.134 Base-Backbone interact. energy: 5.124 local terms energy: -202.737914 where: bonds (distance) C4'-P energy: -42.331 bonds (distance) P-C4' energy: -30.134 flat angles C4'-P-C4' energy: -42.356 flat angles P-C4'-P energy: -25.008 tors. eta vs tors. theta energy: -62.909 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: 5 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -416.468541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.468541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.468541 (E_RNA) where: Base-Base interactions energy: -257.692 where: short stacking energy: -128.372 Base-Backbone interact. energy: -1.027 local terms energy: -157.750130 where: bonds (distance) C4'-P energy: -32.278 bonds (distance) P-C4' energy: -38.265 flat angles C4'-P-C4' energy: -40.903 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -21.198 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: 8, replica: 1 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -378.492269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.492269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.492269 (E_RNA) where: Base-Base interactions energy: -233.847 where: short stacking energy: -109.382 Base-Backbone interact. energy: -0.517 local terms energy: -144.127682 where: bonds (distance) C4'-P energy: -35.716 bonds (distance) P-C4' energy: -35.818 flat angles C4'-P-C4' energy: -35.379 flat angles P-C4'-P energy: -20.355 tors. eta vs tors. theta energy: -16.860 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: 9, replica: 8 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -294.736360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.736360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.736360 (E_RNA) where: Base-Base interactions energy: -146.944 where: short stacking energy: -92.900 Base-Backbone interact. energy: -0.696 local terms energy: -147.095801 where: bonds (distance) C4'-P energy: -34.935 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -39.376 flat angles P-C4'-P energy: -17.069 tors. eta vs tors. theta energy: -18.178 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: 10, replica: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -200.894976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.894976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.894976 (E_RNA) where: Base-Base interactions energy: -73.770 where: short stacking energy: -61.369 Base-Backbone interact. energy: -0.324 local terms energy: -126.800910 where: bonds (distance) C4'-P energy: -36.309 bonds (distance) P-C4' energy: -39.828 flat angles C4'-P-C4' energy: -28.889 flat angles P-C4'-P energy: -29.384 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: 1, replica: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -783.085808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.085808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.085808 (E_RNA) where: Base-Base interactions energy: -553.135 where: short stacking energy: -231.081 Base-Backbone interact. energy: -1.325 local terms energy: -228.625498 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -44.650 flat angles C4'-P-C4' energy: -46.688 flat angles P-C4'-P energy: -33.893 tors. eta vs tors. theta energy: -60.559 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: 2, replica: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -797.788638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.788638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.788638 (E_RNA) where: Base-Base interactions energy: -544.593 where: short stacking energy: -232.751 Base-Backbone interact. energy: 0.067 local terms energy: -253.262681 where: bonds (distance) C4'-P energy: -42.343 bonds (distance) P-C4' energy: -51.333 flat angles C4'-P-C4' energy: -55.620 flat angles P-C4'-P energy: -37.549 tors. eta vs tors. theta energy: -66.418 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: 3, replica: 4 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -754.130618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.130618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.130618 (E_RNA) where: Base-Base interactions energy: -508.944 where: short stacking energy: -222.955 Base-Backbone interact. energy: -0.372 local terms energy: -244.813950 where: bonds (distance) C4'-P energy: -49.016 bonds (distance) P-C4' energy: -39.498 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -38.486 tors. eta vs tors. theta energy: -68.253 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: 4, replica: 2 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -696.438426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.438426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.438426 (E_RNA) where: Base-Base interactions energy: -472.654 where: short stacking energy: -201.304 Base-Backbone interact. energy: -0.765 local terms energy: -223.019440 where: bonds (distance) C4'-P energy: -49.838 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -45.670 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -60.271 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: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -649.649074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.649074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.649074 (E_RNA) where: Base-Base interactions energy: -424.475 where: short stacking energy: -197.801 Base-Backbone interact. energy: -0.627 local terms energy: -224.547617 where: bonds (distance) C4'-P energy: -44.600 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -44.434 flat angles P-C4'-P energy: -35.764 tors. eta vs tors. theta energy: -56.524 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: 6, replica: 9 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -662.199193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.199193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.199193 (E_RNA) where: Base-Base interactions energy: -459.001 where: short stacking energy: -185.833 Base-Backbone interact. energy: -1.824 local terms energy: -201.374241 where: bonds (distance) C4'-P energy: -41.045 bonds (distance) P-C4' energy: -45.743 flat angles C4'-P-C4' energy: -44.074 flat angles P-C4'-P energy: -26.556 tors. eta vs tors. theta energy: -43.956 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: 7, replica: 5 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -415.735393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.735393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.735393 (E_RNA) where: Base-Base interactions energy: -260.415 where: short stacking energy: -131.670 Base-Backbone interact. energy: -0.607 local terms energy: -154.713206 where: bonds (distance) C4'-P energy: -34.692 bonds (distance) P-C4' energy: -30.841 flat angles C4'-P-C4' energy: -45.180 flat angles P-C4'-P energy: -23.748 tors. eta vs tors. theta energy: -20.252 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: 8, replica: 8 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -318.175185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.175185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.175185 (E_RNA) where: Base-Base interactions energy: -174.363 where: short stacking energy: -96.177 Base-Backbone interact. energy: -0.638 local terms energy: -143.173814 where: bonds (distance) C4'-P energy: -35.483 bonds (distance) P-C4' energy: -44.651 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -23.879 tors. eta vs tors. theta energy: -1.584 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: 9, replica: 1 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -346.921790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.921790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.921790 (E_RNA) where: Base-Base interactions energy: -190.267 where: short stacking energy: -84.318 Base-Backbone interact. energy: -0.224 local terms energy: -156.431143 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -36.875 flat angles P-C4'-P energy: -20.013 tors. eta vs tors. theta energy: -16.871 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: 10, replica: 7 ===================================== Write number: 405 Temperature: 1.350000 Total energy: -231.034283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.034283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.034283 (E_RNA) where: Base-Base interactions energy: -107.247 where: short stacking energy: -73.716 Base-Backbone interact. energy: -2.179 local terms energy: -121.609017 where: bonds (distance) C4'-P energy: -35.985 bonds (distance) P-C4' energy: -42.235 flat angles C4'-P-C4' energy: -26.890 flat angles P-C4'-P energy: -16.196 tors. eta vs tors. theta energy: -0.303 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: 1, replica: 6 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -832.322481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.322481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.322481 (E_RNA) where: Base-Base interactions energy: -571.872 where: short stacking energy: -243.340 Base-Backbone interact. energy: -0.148 local terms energy: -260.302571 where: bonds (distance) C4'-P energy: -45.798 bonds (distance) P-C4' energy: -48.814 flat angles C4'-P-C4' energy: -54.586 flat angles P-C4'-P energy: -37.037 tors. eta vs tors. theta energy: -74.067 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: 2, replica: 3 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -783.579963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.579963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.579963 (E_RNA) where: Base-Base interactions energy: -554.424 where: short stacking energy: -220.592 Base-Backbone interact. energy: -2.015 local terms energy: -227.141550 where: bonds (distance) C4'-P energy: -41.886 bonds (distance) P-C4' energy: -43.150 flat angles C4'-P-C4' energy: -51.365 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -60.277 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: 2 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -741.703943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.703943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.703943 (E_RNA) where: Base-Base interactions energy: -512.458 where: short stacking energy: -222.530 Base-Backbone interact. energy: 0.399 local terms energy: -229.644143 where: bonds (distance) C4'-P energy: -43.284 bonds (distance) P-C4' energy: -33.666 flat angles C4'-P-C4' energy: -48.126 flat angles P-C4'-P energy: -38.528 tors. eta vs tors. theta energy: -66.040 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: 4, replica: 4 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -719.964840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.964840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.964840 (E_RNA) where: Base-Base interactions energy: -491.928 where: short stacking energy: -211.132 Base-Backbone interact. energy: 1.186 local terms energy: -229.222845 where: bonds (distance) C4'-P energy: -35.097 bonds (distance) P-C4' energy: -45.231 flat angles C4'-P-C4' energy: -48.151 flat angles P-C4'-P energy: -32.459 tors. eta vs tors. theta energy: -68.284 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: 9 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -684.046601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.046601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.046601 (E_RNA) where: Base-Base interactions energy: -466.797 where: short stacking energy: -204.062 Base-Backbone interact. energy: -0.874 local terms energy: -216.376477 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -46.688 flat angles C4'-P-C4' energy: -51.440 flat angles P-C4'-P energy: -28.103 tors. eta vs tors. theta energy: -51.331 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: 6, replica: 10 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -617.295564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.295564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.295564 (E_RNA) where: Base-Base interactions energy: -420.110 where: short stacking energy: -168.979 Base-Backbone interact. energy: -1.382 local terms energy: -195.803478 where: bonds (distance) C4'-P energy: -40.584 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -35.039 flat angles P-C4'-P energy: -29.199 tors. eta vs tors. theta energy: -51.292 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: 7, replica: 5 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -425.334801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.334801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.334801 (E_RNA) where: Base-Base interactions energy: -263.209 where: short stacking energy: -135.167 Base-Backbone interact. energy: -2.190 local terms energy: -159.935714 where: bonds (distance) C4'-P energy: -33.976 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -22.980 tors. eta vs tors. theta energy: -21.094 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: 8, replica: 8 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -329.594293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.594293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.594293 (E_RNA) where: Base-Base interactions energy: -186.667 where: short stacking energy: -100.432 Base-Backbone interact. energy: 0.095 local terms energy: -143.021445 where: bonds (distance) C4'-P energy: -38.775 bonds (distance) P-C4' energy: -34.247 flat angles C4'-P-C4' energy: -35.957 flat angles P-C4'-P energy: -25.783 tors. eta vs tors. theta energy: -8.259 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: 1 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -310.536211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.536211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.536211 (E_RNA) where: Base-Base interactions energy: -153.835 where: short stacking energy: -76.451 Base-Backbone interact. energy: -1.281 local terms energy: -155.419508 where: bonds (distance) C4'-P energy: -43.991 bonds (distance) P-C4' energy: -49.668 flat angles C4'-P-C4' energy: -33.934 flat angles P-C4'-P energy: -22.842 tors. eta vs tors. theta energy: -4.984 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: 10, replica: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -188.614811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.614811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.614811 (E_RNA) where: Base-Base interactions energy: -65.085 where: short stacking energy: -53.515 Base-Backbone interact. energy: 2.395 local terms energy: -125.925684 where: bonds (distance) C4'-P energy: -42.021 bonds (distance) P-C4' energy: -30.321 flat angles C4'-P-C4' energy: -35.508 flat angles P-C4'-P energy: -23.481 tors. eta vs tors. theta energy: 5.405 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: 6 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -831.348801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.348801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.348801 (E_RNA) where: Base-Base interactions energy: -576.321 where: short stacking energy: -251.374 Base-Backbone interact. energy: -0.124 local terms energy: -254.904024 where: bonds (distance) C4'-P energy: -44.853 bonds (distance) P-C4' energy: -46.199 flat angles C4'-P-C4' energy: -53.561 flat angles P-C4'-P energy: -34.739 tors. eta vs tors. theta energy: -75.552 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: 2, replica: 3 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -797.625805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.625805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.625805 (E_RNA) where: Base-Base interactions energy: -561.690 where: short stacking energy: -225.348 Base-Backbone interact. energy: -1.584 local terms energy: -234.352645 where: bonds (distance) C4'-P energy: -42.138 bonds (distance) P-C4' energy: -48.034 flat angles C4'-P-C4' energy: -50.325 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -65.328 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: 3, replica: 2 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -758.185370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.185370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.185370 (E_RNA) where: Base-Base interactions energy: -525.133 where: short stacking energy: -231.468 Base-Backbone interact. energy: -0.744 local terms energy: -232.308328 where: bonds (distance) C4'-P energy: -42.982 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -49.693 flat angles P-C4'-P energy: -34.856 tors. eta vs tors. theta energy: -62.583 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: 4, replica: 4 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -721.121332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.121332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.121332 (E_RNA) where: Base-Base interactions energy: -480.260 where: short stacking energy: -215.291 Base-Backbone interact. energy: -0.360 local terms energy: -240.501741 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -48.104 flat angles C4'-P-C4' energy: -51.855 flat angles P-C4'-P energy: -37.654 tors. eta vs tors. theta energy: -64.373 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: 9 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -684.607382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.607382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.607382 (E_RNA) where: Base-Base interactions energy: -487.599 where: short stacking energy: -200.366 Base-Backbone interact. energy: -0.495 local terms energy: -196.513626 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -30.791 flat angles C4'-P-C4' energy: -46.550 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -51.618 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: 6, replica: 10 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -620.021879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.021879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.021879 (E_RNA) where: Base-Base interactions energy: -404.126 where: short stacking energy: -175.994 Base-Backbone interact. energy: -1.867 local terms energy: -214.029067 where: bonds (distance) C4'-P energy: -33.401 bonds (distance) P-C4' energy: -48.826 flat angles C4'-P-C4' energy: -45.774 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -54.628 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: 7, replica: 5 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -409.769770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.769770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.769770 (E_RNA) where: Base-Base interactions energy: -243.107 where: short stacking energy: -119.423 Base-Backbone interact. energy: -0.530 local terms energy: -166.132467 where: bonds (distance) C4'-P energy: -41.909 bonds (distance) P-C4' energy: -41.199 flat angles C4'-P-C4' energy: -40.136 flat angles P-C4'-P energy: -19.019 tors. eta vs tors. theta energy: -23.870 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: 8, replica: 8 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -323.964257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.964257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.964257 (E_RNA) where: Base-Base interactions energy: -190.677 where: short stacking energy: -79.458 Base-Backbone interact. energy: -0.985 local terms energy: -132.302410 where: bonds (distance) C4'-P energy: -36.698 bonds (distance) P-C4' energy: -40.629 flat angles C4'-P-C4' energy: -40.050 flat angles P-C4'-P energy: -9.434 tors. eta vs tors. theta energy: -5.491 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: 9, replica: 1 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -329.318515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.318515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.318515 (E_RNA) where: Base-Base interactions energy: -191.781 where: short stacking energy: -101.534 Base-Backbone interact. energy: -0.733 local terms energy: -136.804763 where: bonds (distance) C4'-P energy: -32.532 bonds (distance) P-C4' energy: -40.627 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -21.269 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: 10, replica: 7 ===================================== Write number: 407 Temperature: 1.350000 Total energy: -198.492455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.492455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.492455 (E_RNA) where: Base-Base interactions energy: -86.127 where: short stacking energy: -75.694 Base-Backbone interact. energy: 0.389 local terms energy: -112.755309 where: bonds (distance) C4'-P energy: -22.946 bonds (distance) P-C4' energy: -43.717 flat angles C4'-P-C4' energy: -36.740 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: 9.091 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: 6 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -827.060182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.060182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.060182 (E_RNA) where: Base-Base interactions energy: -567.992 where: short stacking energy: -250.802 Base-Backbone interact. energy: -0.521 local terms energy: -258.547767 where: bonds (distance) C4'-P energy: -41.800 bonds (distance) P-C4' energy: -51.607 flat angles C4'-P-C4' energy: -52.625 flat angles P-C4'-P energy: -38.982 tors. eta vs tors. theta energy: -73.533 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: 3 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -768.456891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.456891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.456891 (E_RNA) where: Base-Base interactions energy: -531.959 where: short stacking energy: -216.743 Base-Backbone interact. energy: -0.571 local terms energy: -235.926887 where: bonds (distance) C4'-P energy: -50.160 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -47.606 flat angles P-C4'-P energy: -28.052 tors. eta vs tors. theta energy: -67.336 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: 3, replica: 4 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -754.583292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.583292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.583292 (E_RNA) where: Base-Base interactions energy: -521.886 where: short stacking energy: -227.041 Base-Backbone interact. energy: -1.821 local terms energy: -230.876318 where: bonds (distance) C4'-P energy: -42.499 bonds (distance) P-C4' energy: -40.121 flat angles C4'-P-C4' energy: -48.375 flat angles P-C4'-P energy: -30.743 tors. eta vs tors. theta energy: -69.138 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: 408 Temperature: 1.050000 Total energy: -722.843332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.843332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.843332 (E_RNA) where: Base-Base interactions energy: -485.821 where: short stacking energy: -218.631 Base-Backbone interact. energy: -0.137 local terms energy: -236.885265 where: bonds (distance) C4'-P energy: -46.835 bonds (distance) P-C4' energy: -42.485 flat angles C4'-P-C4' energy: -46.700 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -63.755 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: 5, replica: 9 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -714.899537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.899537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.899537 (E_RNA) where: Base-Base interactions energy: -494.183 where: short stacking energy: -202.025 Base-Backbone interact. energy: 0.186 local terms energy: -220.902629 where: bonds (distance) C4'-P energy: -44.963 bonds (distance) P-C4' energy: -37.541 flat angles C4'-P-C4' energy: -48.523 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -61.595 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: 10 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -633.455553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.455553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.455553 (E_RNA) where: Base-Base interactions energy: -419.027 where: short stacking energy: -188.309 Base-Backbone interact. energy: -0.480 local terms energy: -213.948584 where: bonds (distance) C4'-P energy: -32.298 bonds (distance) P-C4' energy: -49.749 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -25.555 tors. eta vs tors. theta energy: -58.514 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: 5 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -432.711302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.711302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.711302 (E_RNA) where: Base-Base interactions energy: -267.895 where: short stacking energy: -142.068 Base-Backbone interact. energy: -2.541 local terms energy: -162.275565 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -32.597 flat angles C4'-P-C4' energy: -34.143 flat angles P-C4'-P energy: -27.113 tors. eta vs tors. theta energy: -28.052 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: 8, replica: 8 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -307.456180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.456180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.456180 (E_RNA) where: Base-Base interactions energy: -143.942 where: short stacking energy: -83.909 Base-Backbone interact. energy: -1.182 local terms energy: -162.331539 where: bonds (distance) C4'-P energy: -42.815 bonds (distance) P-C4' energy: -39.983 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -20.882 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: 1 ===================================== Write number: 408 Temperature: 1.300000 Total energy: -332.237612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.237612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.237612 (E_RNA) where: Base-Base interactions energy: -177.704 where: short stacking energy: -82.191 Base-Backbone interact. energy: -0.085 local terms energy: -154.448599 where: bonds (distance) C4'-P energy: -38.208 bonds (distance) P-C4' energy: -38.632 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -29.117 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -215.166887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.166887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.166887 (E_RNA) where: Base-Base interactions energy: -82.776 where: short stacking energy: -49.193 Base-Backbone interact. energy: 2.090 local terms energy: -134.481245 where: bonds (distance) C4'-P energy: -33.400 bonds (distance) P-C4' energy: -40.671 flat angles C4'-P-C4' energy: -37.766 flat angles P-C4'-P energy: -23.940 tors. eta vs tors. theta energy: 1.295 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: 6 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -823.900793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.900793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.900793 (E_RNA) where: Base-Base interactions energy: -577.989 where: short stacking energy: -248.527 Base-Backbone interact. energy: -0.374 local terms energy: -245.537835 where: bonds (distance) C4'-P energy: -34.175 bonds (distance) P-C4' energy: -51.561 flat angles C4'-P-C4' energy: -51.976 flat angles P-C4'-P energy: -35.689 tors. eta vs tors. theta energy: -72.137 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: 3 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -776.225468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.225468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.225468 (E_RNA) where: Base-Base interactions energy: -552.083 where: short stacking energy: -226.035 Base-Backbone interact. energy: -2.199 local terms energy: -221.942869 where: bonds (distance) C4'-P energy: -41.852 bonds (distance) P-C4' energy: -40.956 flat angles C4'-P-C4' energy: -44.868 flat angles P-C4'-P energy: -32.085 tors. eta vs tors. theta energy: -62.182 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: 3, replica: 4 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -719.654730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.654730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.654730 (E_RNA) where: Base-Base interactions energy: -491.344 where: short stacking energy: -214.229 Base-Backbone interact. energy: -1.705 local terms energy: -226.605211 where: bonds (distance) C4'-P energy: -44.534 bonds (distance) P-C4' energy: -38.145 flat angles C4'-P-C4' energy: -47.762 flat angles P-C4'-P energy: -30.249 tors. eta vs tors. theta energy: -65.916 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: 4, replica: 2 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -719.303857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.303857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.303857 (E_RNA) where: Base-Base interactions energy: -494.327 where: short stacking energy: -203.117 Base-Backbone interact. energy: -0.565 local terms energy: -224.411739 where: bonds (distance) C4'-P energy: -37.889 bonds (distance) P-C4' energy: -42.035 flat angles C4'-P-C4' energy: -50.288 flat angles P-C4'-P energy: -31.179 tors. eta vs tors. theta energy: -63.021 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: 5, replica: 9 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -687.351847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.351847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.351847 (E_RNA) where: Base-Base interactions energy: -465.358 where: short stacking energy: -191.341 Base-Backbone interact. energy: -0.534 local terms energy: -221.459929 where: bonds (distance) C4'-P energy: -39.961 bonds (distance) P-C4' energy: -43.880 flat angles C4'-P-C4' energy: -49.327 flat angles P-C4'-P energy: -35.337 tors. eta vs tors. theta energy: -52.956 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: 10 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -628.474477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.474477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.474477 (E_RNA) where: Base-Base interactions energy: -432.235 where: short stacking energy: -187.097 Base-Backbone interact. energy: -0.242 local terms energy: -195.997133 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -41.433 flat angles C4'-P-C4' energy: -38.656 flat angles P-C4'-P energy: -23.936 tors. eta vs tors. theta energy: -57.936 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: 7, replica: 5 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -420.672379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.672379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.672379 (E_RNA) where: Base-Base interactions energy: -235.538 where: short stacking energy: -114.184 Base-Backbone interact. energy: -1.341 local terms energy: -183.794248 where: bonds (distance) C4'-P energy: -36.722 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -23.083 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -288.354480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.354480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.354480 (E_RNA) where: Base-Base interactions energy: -137.730 where: short stacking energy: -74.572 Base-Backbone interact. energy: -0.488 local terms energy: -150.136098 where: bonds (distance) C4'-P energy: -41.184 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -31.253 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -10.199 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: 409 Temperature: 1.300000 Total energy: -325.653578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.653578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.653578 (E_RNA) where: Base-Base interactions energy: -176.057 where: short stacking energy: -97.029 Base-Backbone interact. energy: -0.930 local terms energy: -148.665732 where: bonds (distance) C4'-P energy: -36.524 bonds (distance) P-C4' energy: -29.458 flat angles C4'-P-C4' energy: -39.024 flat angles P-C4'-P energy: -26.907 tors. eta vs tors. theta energy: -16.752 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: 10, replica: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -220.786143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.786143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.786143 (E_RNA) where: Base-Base interactions energy: -96.653 where: short stacking energy: -64.295 Base-Backbone interact. energy: -0.499 local terms energy: -123.634685 where: bonds (distance) C4'-P energy: -37.167 bonds (distance) P-C4' energy: -35.699 flat angles C4'-P-C4' energy: -35.768 flat angles P-C4'-P energy: -18.936 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: 1, replica: 6 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -834.944827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -834.944827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -834.944827 (E_RNA) where: Base-Base interactions energy: -579.703 where: short stacking energy: -250.419 Base-Backbone interact. energy: -0.134 local terms energy: -255.107433 where: bonds (distance) C4'-P energy: -44.262 bonds (distance) P-C4' energy: -41.707 flat angles C4'-P-C4' energy: -53.491 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -79.944 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: 3 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -790.864084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.864084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.864084 (E_RNA) where: Base-Base interactions energy: -564.880 where: short stacking energy: -229.519 Base-Backbone interact. energy: -1.601 local terms energy: -224.383382 where: bonds (distance) C4'-P energy: -40.132 bonds (distance) P-C4' energy: -41.646 flat angles C4'-P-C4' energy: -43.479 flat angles P-C4'-P energy: -32.710 tors. eta vs tors. theta energy: -66.416 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: 3, replica: 4 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -750.852473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.852473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.852473 (E_RNA) where: Base-Base interactions energy: -525.525 where: short stacking energy: -226.871 Base-Backbone interact. energy: 0.261 local terms energy: -225.588437 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -30.305 tors. eta vs tors. theta energy: -70.642 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: 2 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -725.364990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.364990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.364990 (E_RNA) where: Base-Base interactions energy: -502.877 where: short stacking energy: -212.662 Base-Backbone interact. energy: 0.242 local terms energy: -222.729758 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -42.080 flat angles C4'-P-C4' energy: -44.270 flat angles P-C4'-P energy: -26.442 tors. eta vs tors. theta energy: -68.927 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: 5, replica: 10 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -612.571912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.571912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.571912 (E_RNA) where: Base-Base interactions energy: -402.411 where: short stacking energy: -182.864 Base-Backbone interact. energy: -0.439 local terms energy: -209.721316 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -47.511 flat angles C4'-P-C4' energy: -42.968 flat angles P-C4'-P energy: -27.563 tors. eta vs tors. theta energy: -52.576 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: 6, replica: 9 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -656.105601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.105601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.105601 (E_RNA) where: Base-Base interactions energy: -448.929 where: short stacking energy: -198.318 Base-Backbone interact. energy: -0.629 local terms energy: -206.548055 where: bonds (distance) C4'-P energy: -42.094 bonds (distance) P-C4' energy: -39.081 flat angles C4'-P-C4' energy: -42.179 flat angles P-C4'-P energy: -27.048 tors. eta vs tors. theta energy: -56.146 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: 7, replica: 5 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -467.666678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.666678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.666678 (E_RNA) where: Base-Base interactions energy: -271.935 where: short stacking energy: -136.917 Base-Backbone interact. energy: -0.722 local terms energy: -195.009023 where: bonds (distance) C4'-P energy: -38.929 bonds (distance) P-C4' energy: -47.227 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -30.206 tors. eta vs tors. theta energy: -32.562 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: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -287.409240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.409240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.409240 (E_RNA) where: Base-Base interactions energy: -142.801 where: short stacking energy: -86.461 Base-Backbone interact. energy: -0.507 local terms energy: -144.100944 where: bonds (distance) C4'-P energy: -42.705 bonds (distance) P-C4' energy: -42.891 flat angles C4'-P-C4' energy: -37.179 flat angles P-C4'-P energy: -20.135 tors. eta vs tors. theta energy: -1.191 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: 8 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -286.584274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.584274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.584274 (E_RNA) where: Base-Base interactions energy: -151.848 where: short stacking energy: -62.899 Base-Backbone interact. energy: 0.815 local terms energy: -135.551262 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -23.856 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: 7 ===================================== Write number: 410 Temperature: 1.350000 Total energy: -194.077055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.077055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.077055 (E_RNA) where: Base-Base interactions energy: -63.497 where: short stacking energy: -44.045 Base-Backbone interact. energy: -0.127 local terms energy: -130.453266 where: bonds (distance) C4'-P energy: -34.715 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -34.216 flat angles P-C4'-P energy: -22.957 tors. eta vs tors. theta energy: 8.086 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: 1, replica: 6 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -817.726470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.726470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.726470 (E_RNA) where: Base-Base interactions energy: -554.826 where: short stacking energy: -251.461 Base-Backbone interact. energy: -0.910 local terms energy: -261.990960 where: bonds (distance) C4'-P energy: -43.883 bonds (distance) P-C4' energy: -48.804 flat angles C4'-P-C4' energy: -53.208 flat angles P-C4'-P energy: -38.344 tors. eta vs tors. theta energy: -77.752 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: 2, replica: 3 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -792.315999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.315999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.315999 (E_RNA) where: Base-Base interactions energy: -548.116 where: short stacking energy: -216.580 Base-Backbone interact. energy: -2.270 local terms energy: -241.930410 where: bonds (distance) C4'-P energy: -39.282 bonds (distance) P-C4' energy: -52.347 flat angles C4'-P-C4' energy: -48.647 flat angles P-C4'-P energy: -35.037 tors. eta vs tors. theta energy: -66.617 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: 3, replica: 4 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -733.156388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.156388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.156388 (E_RNA) where: Base-Base interactions energy: -502.238 where: short stacking energy: -204.441 Base-Backbone interact. energy: -0.746 local terms energy: -230.172159 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -48.318 flat angles C4'-P-C4' energy: -47.896 flat angles P-C4'-P energy: -36.450 tors. eta vs tors. theta energy: -59.299 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: 4, replica: 2 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -710.746605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.746605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.746605 (E_RNA) where: Base-Base interactions energy: -494.535 where: short stacking energy: -207.839 Base-Backbone interact. energy: -0.215 local terms energy: -215.996226 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -42.583 flat angles C4'-P-C4' energy: -48.171 flat angles P-C4'-P energy: -28.926 tors. eta vs tors. theta energy: -57.571 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: 10 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -605.098650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.098650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.098650 (E_RNA) where: Base-Base interactions energy: -385.221 where: short stacking energy: -170.242 Base-Backbone interact. energy: -1.198 local terms energy: -218.679068 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -49.555 flat angles C4'-P-C4' energy: -41.486 flat angles P-C4'-P energy: -34.452 tors. eta vs tors. theta energy: -49.849 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: 9 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -632.142272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.142272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.142272 (E_RNA) where: Base-Base interactions energy: -438.961 where: short stacking energy: -158.596 Base-Backbone interact. energy: -0.620 local terms energy: -192.561424 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -37.685 flat angles C4'-P-C4' energy: -36.938 flat angles P-C4'-P energy: -35.766 tors. eta vs tors. theta energy: -38.978 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: 5 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -434.281002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.281002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.281002 (E_RNA) where: Base-Base interactions energy: -257.261 where: short stacking energy: -126.142 Base-Backbone interact. energy: -0.660 local terms energy: -176.360346 where: bonds (distance) C4'-P energy: -35.704 bonds (distance) P-C4' energy: -44.960 flat angles C4'-P-C4' energy: -40.376 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -30.208 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: 8, replica: 8 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -333.780108 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.780108 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.780108 (E_RNA) where: Base-Base interactions energy: -181.012 where: short stacking energy: -93.133 Base-Backbone interact. energy: 1.295 local terms energy: -154.063244 where: bonds (distance) C4'-P energy: -32.538 bonds (distance) P-C4' energy: -43.446 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -26.269 tors. eta vs tors. theta energy: -11.212 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: 411 Temperature: 1.300000 Total energy: -307.467677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.467677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.467677 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -94.649 Base-Backbone interact. energy: 2.042 local terms energy: -163.220087 where: bonds (distance) C4'-P energy: -49.057 bonds (distance) P-C4' energy: -44.762 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -17.944 tors. eta vs tors. theta energy: -11.908 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: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -196.291901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.291901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.291901 (E_RNA) where: Base-Base interactions energy: -63.750 where: short stacking energy: -54.218 Base-Backbone interact. energy: -0.062 local terms energy: -132.479383 where: bonds (distance) C4'-P energy: -37.264 bonds (distance) P-C4' energy: -41.304 flat angles C4'-P-C4' energy: -30.141 flat angles P-C4'-P energy: -17.811 tors. eta vs tors. theta energy: -5.959 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: 1, replica: 3 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -804.027945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.027945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.027945 (E_RNA) where: Base-Base interactions energy: -564.584 where: short stacking energy: -226.913 Base-Backbone interact. energy: -0.956 local terms energy: -238.487677 where: bonds (distance) C4'-P energy: -44.913 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -55.443 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -61.127 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: 6 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -799.332271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.332271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.332271 (E_RNA) where: Base-Base interactions energy: -544.098 where: short stacking energy: -245.947 Base-Backbone interact. energy: -0.218 local terms energy: -255.016587 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -52.243 flat angles P-C4'-P energy: -36.114 tors. eta vs tors. theta energy: -77.778 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: 3, replica: 2 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -726.823496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.823496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.823496 (E_RNA) where: Base-Base interactions energy: -490.754 where: short stacking energy: -219.074 Base-Backbone interact. energy: -0.921 local terms energy: -235.148658 where: bonds (distance) C4'-P energy: -51.007 bonds (distance) P-C4' energy: -42.724 flat angles C4'-P-C4' energy: -50.983 flat angles P-C4'-P energy: -26.912 tors. eta vs tors. theta energy: -63.523 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: 4 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -738.112426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.112426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.112426 (E_RNA) where: Base-Base interactions energy: -486.599 where: short stacking energy: -214.948 Base-Backbone interact. energy: -0.891 local terms energy: -250.622399 where: bonds (distance) C4'-P energy: -44.013 bonds (distance) P-C4' energy: -52.912 flat angles C4'-P-C4' energy: -55.136 flat angles P-C4'-P energy: -33.740 tors. eta vs tors. theta energy: -64.822 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: 9 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -678.801691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.801691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.801691 (E_RNA) where: Base-Base interactions energy: -472.462 where: short stacking energy: -194.387 Base-Backbone interact. energy: 0.045 local terms energy: -206.384616 where: bonds (distance) C4'-P energy: -38.287 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -25.296 tors. eta vs tors. theta energy: -54.836 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: 10 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -621.805275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.805275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.805275 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -183.399 Base-Backbone interact. energy: -0.568 local terms energy: -193.960207 where: bonds (distance) C4'-P energy: -32.874 bonds (distance) P-C4' energy: -44.538 flat angles C4'-P-C4' energy: -42.307 flat angles P-C4'-P energy: -27.361 tors. eta vs tors. theta energy: -46.880 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: 7, replica: 5 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -422.212534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -422.212534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -422.212534 (E_RNA) where: Base-Base interactions energy: -266.040 where: short stacking energy: -131.170 Base-Backbone interact. energy: 0.712 local terms energy: -156.884688 where: bonds (distance) C4'-P energy: -40.422 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -12.264 tors. eta vs tors. theta energy: -25.979 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: 412 Temperature: 1.250000 Total energy: -307.131658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.131658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.131658 (E_RNA) where: Base-Base interactions energy: -170.579 where: short stacking energy: -89.205 Base-Backbone interact. energy: -0.457 local terms energy: -136.096144 where: bonds (distance) C4'-P energy: -33.425 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -38.739 flat angles P-C4'-P energy: -19.315 tors. eta vs tors. theta energy: -7.106 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: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -216.118562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.118562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.118562 (E_RNA) where: Base-Base interactions energy: -83.198 where: short stacking energy: -58.753 Base-Backbone interact. energy: -0.703 local terms energy: -132.217967 where: bonds (distance) C4'-P energy: -33.183 bonds (distance) P-C4' energy: -45.478 flat angles C4'-P-C4' energy: -27.948 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: 4.520 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: 1 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -265.884270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.884270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.884270 (E_RNA) where: Base-Base interactions energy: -147.420 where: short stacking energy: -79.571 Base-Backbone interact. energy: -0.882 local terms energy: -117.581713 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -42.025 flat angles C4'-P-C4' energy: -20.495 flat angles P-C4'-P energy: -11.403 tors. eta vs tors. theta energy: -11.187 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: 1, replica: 3 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -809.386178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.386178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.386178 (E_RNA) where: Base-Base interactions energy: -576.331 where: short stacking energy: -230.306 Base-Backbone interact. energy: -0.990 local terms energy: -232.065305 where: bonds (distance) C4'-P energy: -45.254 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -34.694 tors. eta vs tors. theta energy: -58.517 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: 2, replica: 6 ===================================== Write number: 413 Temperature: 0.950000 Total energy: -809.628731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.628731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.628731 (E_RNA) where: Base-Base interactions energy: -565.072 where: short stacking energy: -246.862 Base-Backbone interact. energy: -0.021 local terms energy: -244.535573 where: bonds (distance) C4'-P energy: -37.841 bonds (distance) P-C4' energy: -48.532 flat angles C4'-P-C4' energy: -44.979 flat angles P-C4'-P energy: -41.467 tors. eta vs tors. theta energy: -71.715 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: 2 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -730.917112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.917112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.917112 (E_RNA) where: Base-Base interactions energy: -502.878 where: short stacking energy: -216.699 Base-Backbone interact. energy: -1.207 local terms energy: -226.831224 where: bonds (distance) C4'-P energy: -38.089 bonds (distance) P-C4' energy: -51.604 flat angles C4'-P-C4' energy: -39.106 flat angles P-C4'-P energy: -33.694 tors. eta vs tors. theta energy: -64.338 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: 4, replica: 4 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -730.424068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.424068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.424068 (E_RNA) where: Base-Base interactions energy: -493.428 where: short stacking energy: -204.339 Base-Backbone interact. energy: -1.011 local terms energy: -235.984464 where: bonds (distance) C4'-P energy: -45.847 bonds (distance) P-C4' energy: -40.037 flat angles C4'-P-C4' energy: -43.315 flat angles P-C4'-P energy: -38.464 tors. eta vs tors. theta energy: -68.321 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: 5, replica: 9 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -669.984665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.984665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.984665 (E_RNA) where: Base-Base interactions energy: -463.409 where: short stacking energy: -189.799 Base-Backbone interact. energy: -0.328 local terms energy: -206.247726 where: bonds (distance) C4'-P energy: -37.289 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -42.177 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -51.579 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: 413 Temperature: 1.150000 Total energy: -637.392651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.392651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.392651 (E_RNA) where: Base-Base interactions energy: -429.511 where: short stacking energy: -196.173 Base-Backbone interact. energy: -0.096 local terms energy: -207.785807 where: bonds (distance) C4'-P energy: -45.689 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -44.052 flat angles P-C4'-P energy: -24.734 tors. eta vs tors. theta energy: -50.441 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: 7, replica: 5 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -410.223661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.223661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.223661 (E_RNA) where: Base-Base interactions energy: -242.370 where: short stacking energy: -114.027 Base-Backbone interact. energy: -0.857 local terms energy: -166.996191 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -39.728 flat angles C4'-P-C4' energy: -35.373 flat angles P-C4'-P energy: -26.737 tors. eta vs tors. theta energy: -22.812 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: 8 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -309.358134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.358134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.358134 (E_RNA) where: Base-Base interactions energy: -178.174 where: short stacking energy: -96.148 Base-Backbone interact. energy: 1.953 local terms energy: -133.137373 where: bonds (distance) C4'-P energy: -39.673 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -31.287 flat angles P-C4'-P energy: -17.817 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -212.592682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.592682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.592682 (E_RNA) where: Base-Base interactions energy: -86.283 where: short stacking energy: -80.664 Base-Backbone interact. energy: -1.926 local terms energy: -124.384344 where: bonds (distance) C4'-P energy: -28.247 bonds (distance) P-C4' energy: -32.755 flat angles C4'-P-C4' energy: -36.402 flat angles P-C4'-P energy: -17.362 tors. eta vs tors. theta energy: -9.617 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: 10, replica: 1 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -260.640222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.640222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.640222 (E_RNA) where: Base-Base interactions energy: -128.651 where: short stacking energy: -82.753 Base-Backbone interact. energy: -0.844 local terms energy: -131.145066 where: bonds (distance) C4'-P energy: -31.646 bonds (distance) P-C4' energy: -37.467 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -18.212 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: 6 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -808.749853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.749853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.749853 (E_RNA) where: Base-Base interactions energy: -550.372 where: short stacking energy: -244.754 Base-Backbone interact. energy: -0.988 local terms energy: -257.390287 where: bonds (distance) C4'-P energy: -43.750 bonds (distance) P-C4' energy: -44.427 flat angles C4'-P-C4' energy: -53.808 flat angles P-C4'-P energy: -41.484 tors. eta vs tors. theta energy: -73.921 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: 2, replica: 3 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -787.369766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.369766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.369766 (E_RNA) where: Base-Base interactions energy: -557.981 where: short stacking energy: -226.921 Base-Backbone interact. energy: -1.335 local terms energy: -228.054428 where: bonds (distance) C4'-P energy: -52.285 bonds (distance) P-C4' energy: -37.701 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -29.597 tors. eta vs tors. theta energy: -61.246 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: 3, replica: 2 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -737.671616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.671616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.671616 (E_RNA) where: Base-Base interactions energy: -495.634 where: short stacking energy: -222.429 Base-Backbone interact. energy: -0.731 local terms energy: -241.306432 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -46.784 flat angles C4'-P-C4' energy: -54.355 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -63.332 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: 4, replica: 4 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -719.328631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.328631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.328631 (E_RNA) where: Base-Base interactions energy: -505.289 where: short stacking energy: -199.703 Base-Backbone interact. energy: -1.491 local terms energy: -212.549553 where: bonds (distance) C4'-P energy: -38.300 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -27.828 tors. eta vs tors. theta energy: -58.970 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: 5, replica: 9 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -663.884741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.884741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.884741 (E_RNA) where: Base-Base interactions energy: -452.798 where: short stacking energy: -176.714 Base-Backbone interact. energy: 0.137 local terms energy: -211.223513 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -47.404 flat angles C4'-P-C4' energy: -44.247 flat angles P-C4'-P energy: -28.897 tors. eta vs tors. theta energy: -46.902 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: 10 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -619.656760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.656760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.656760 (E_RNA) where: Base-Base interactions energy: -425.597 where: short stacking energy: -190.764 Base-Backbone interact. energy: -0.948 local terms energy: -193.111872 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -32.733 flat angles C4'-P-C4' energy: -48.012 flat angles P-C4'-P energy: -27.063 tors. eta vs tors. theta energy: -49.687 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: 5 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -430.987277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.987277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.987277 (E_RNA) where: Base-Base interactions energy: -277.649 where: short stacking energy: -132.570 Base-Backbone interact. energy: -0.694 local terms energy: -152.644088 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -44.497 flat angles C4'-P-C4' energy: -24.322 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -14.387 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: 8, replica: 8 ===================================== Write number: 414 Temperature: 1.250000 Total energy: -319.018232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.018232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.018232 (E_RNA) where: Base-Base interactions energy: -174.283 where: short stacking energy: -104.790 Base-Backbone interact. energy: -1.374 local terms energy: -143.361692 where: bonds (distance) C4'-P energy: -35.187 bonds (distance) P-C4' energy: -45.767 flat angles C4'-P-C4' energy: -31.399 flat angles P-C4'-P energy: -15.851 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: 9, replica: 1 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -267.046301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.046301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.046301 (E_RNA) where: Base-Base interactions energy: -137.089 where: short stacking energy: -78.136 Base-Backbone interact. energy: -1.764 local terms energy: -128.192493 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -32.172 flat angles C4'-P-C4' energy: -38.117 flat angles P-C4'-P energy: -22.908 tors. eta vs tors. theta energy: 0.833 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: 10, replica: 7 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -193.633626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.633626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.633626 (E_RNA) where: Base-Base interactions energy: -69.172 where: short stacking energy: -51.567 Base-Backbone interact. energy: 0.907 local terms energy: -125.368793 where: bonds (distance) C4'-P energy: -31.564 bonds (distance) P-C4' energy: -45.030 flat angles C4'-P-C4' energy: -34.872 flat angles P-C4'-P energy: -20.076 tors. eta vs tors. theta energy: 6.174 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: 1, replica: 6 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -825.171071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.171071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.171071 (E_RNA) where: Base-Base interactions energy: -568.906 where: short stacking energy: -254.012 Base-Backbone interact. energy: -0.640 local terms energy: -255.624745 where: bonds (distance) C4'-P energy: -42.720 bonds (distance) P-C4' energy: -45.385 flat angles C4'-P-C4' energy: -51.345 flat angles P-C4'-P energy: -39.432 tors. eta vs tors. theta energy: -76.743 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: 2, replica: 3 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -787.979303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.979303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.979303 (E_RNA) where: Base-Base interactions energy: -543.053 where: short stacking energy: -224.730 Base-Backbone interact. energy: -0.770 local terms energy: -244.156629 where: bonds (distance) C4'-P energy: -46.507 bonds (distance) P-C4' energy: -43.133 flat angles C4'-P-C4' energy: -52.371 flat angles P-C4'-P energy: -33.665 tors. eta vs tors. theta energy: -68.481 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: 3, replica: 2 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -735.772307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.772307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.772307 (E_RNA) where: Base-Base interactions energy: -496.798 where: short stacking energy: -221.647 Base-Backbone interact. energy: -0.274 local terms energy: -238.700130 where: bonds (distance) C4'-P energy: -44.598 bonds (distance) P-C4' energy: -46.950 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -36.184 tors. eta vs tors. theta energy: -62.995 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: 4, replica: 9 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -682.328325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.328325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.328325 (E_RNA) where: Base-Base interactions energy: -465.831 where: short stacking energy: -196.298 Base-Backbone interact. energy: -1.428 local terms energy: -215.068880 where: bonds (distance) C4'-P energy: -47.966 bonds (distance) P-C4' energy: -41.197 flat angles C4'-P-C4' energy: -44.665 flat angles P-C4'-P energy: -29.549 tors. eta vs tors. theta energy: -51.692 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: 4 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -680.428606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.428606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.428606 (E_RNA) where: Base-Base interactions energy: -459.586 where: short stacking energy: -195.273 Base-Backbone interact. energy: -1.534 local terms energy: -219.307919 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -59.602 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: 6, replica: 10 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -624.403886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.403886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.403886 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -162.817 Base-Backbone interact. energy: -1.625 local terms energy: -206.022873 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -43.190 flat angles C4'-P-C4' energy: -47.666 flat angles P-C4'-P energy: -21.116 tors. eta vs tors. theta energy: -50.333 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: 5 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -456.655496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.655496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.655496 (E_RNA) where: Base-Base interactions energy: -263.772 where: short stacking energy: -133.152 Base-Backbone interact. energy: 2.398 local terms energy: -195.281935 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -49.152 flat angles C4'-P-C4' energy: -42.530 flat angles P-C4'-P energy: -26.921 tors. eta vs tors. theta energy: -32.764 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: 415 Temperature: 1.250000 Total energy: -304.049943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.049943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.049943 (E_RNA) where: Base-Base interactions energy: -143.470 where: short stacking energy: -88.888 Base-Backbone interact. energy: -0.195 local terms energy: -160.384362 where: bonds (distance) C4'-P energy: -39.463 bonds (distance) P-C4' energy: -45.883 flat angles C4'-P-C4' energy: -38.827 flat angles P-C4'-P energy: -24.047 tors. eta vs tors. theta energy: -12.164 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: 8 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -292.741427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.741427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.741427 (E_RNA) where: Base-Base interactions energy: -161.362 where: short stacking energy: -91.356 Base-Backbone interact. energy: -0.215 local terms energy: -131.164072 where: bonds (distance) C4'-P energy: -25.243 bonds (distance) P-C4' energy: -35.834 flat angles C4'-P-C4' energy: -31.789 flat angles P-C4'-P energy: -28.067 tors. eta vs tors. theta energy: -10.231 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: 7 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -258.643011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.643011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.643011 (E_RNA) where: Base-Base interactions energy: -109.448 where: short stacking energy: -72.650 Base-Backbone interact. energy: -0.442 local terms energy: -148.752362 where: bonds (distance) C4'-P energy: -37.732 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -34.735 flat angles P-C4'-P energy: -28.330 tors. eta vs tors. theta energy: -7.888 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: 6 ===================================== Write number: 416 Temperature: 0.900000 Total energy: -803.733338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.733338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.733338 (E_RNA) where: Base-Base interactions energy: -558.221 where: short stacking energy: -239.302 Base-Backbone interact. energy: -0.123 local terms energy: -245.389474 where: bonds (distance) C4'-P energy: -42.660 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -47.304 flat angles P-C4'-P energy: -35.149 tors. eta vs tors. theta energy: -71.033 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: 2, replica: 3 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -783.372898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.372898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.372898 (E_RNA) where: Base-Base interactions energy: -550.857 where: short stacking energy: -221.933 Base-Backbone interact. energy: -1.335 local terms energy: -231.180773 where: bonds (distance) C4'-P energy: -42.291 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -52.067 flat angles P-C4'-P energy: -30.391 tors. eta vs tors. theta energy: -66.195 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: 3, replica: 2 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -718.068834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.068834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.068834 (E_RNA) where: Base-Base interactions energy: -489.611 where: short stacking energy: -213.687 Base-Backbone interact. energy: -0.898 local terms energy: -227.559613 where: bonds (distance) C4'-P energy: -43.510 bonds (distance) P-C4' energy: -46.792 flat angles C4'-P-C4' energy: -46.573 flat angles P-C4'-P energy: -27.144 tors. eta vs tors. theta energy: -63.542 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -692.555342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.555342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.555342 (E_RNA) where: Base-Base interactions energy: -477.554 where: short stacking energy: -196.259 Base-Backbone interact. energy: -1.570 local terms energy: -213.431254 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -37.975 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -27.260 tors. eta vs tors. theta energy: -55.397 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: 5, replica: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -685.732528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.732528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.732528 (E_RNA) where: Base-Base interactions energy: -464.196 where: short stacking energy: -192.557 Base-Backbone interact. energy: -2.347 local terms energy: -219.189347 where: bonds (distance) C4'-P energy: -48.710 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -41.978 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -50.284 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: 6, replica: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -580.267070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.267070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.267070 (E_RNA) where: Base-Base interactions energy: -366.430 where: short stacking energy: -166.772 Base-Backbone interact. energy: -0.981 local terms energy: -212.856129 where: bonds (distance) C4'-P energy: -41.136 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -46.743 flat angles P-C4'-P energy: -30.728 tors. eta vs tors. theta energy: -46.834 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: 7, replica: 5 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -419.141141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.141141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.141141 (E_RNA) where: Base-Base interactions energy: -258.559 where: short stacking energy: -146.158 Base-Backbone interact. energy: -0.252 local terms energy: -160.329912 where: bonds (distance) C4'-P energy: -28.981 bonds (distance) P-C4' energy: -39.128 flat angles C4'-P-C4' energy: -44.018 flat angles P-C4'-P energy: -14.921 tors. eta vs tors. theta energy: -33.281 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: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -331.318693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.318693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.318693 (E_RNA) where: Base-Base interactions energy: -181.226 where: short stacking energy: -104.572 Base-Backbone interact. energy: 2.490 local terms energy: -152.582177 where: bonds (distance) C4'-P energy: -38.575 bonds (distance) P-C4' energy: -38.843 flat angles C4'-P-C4' energy: -32.762 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -11.906 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: 7 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -207.776782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.776782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.776782 (E_RNA) where: Base-Base interactions energy: -70.912 where: short stacking energy: -60.768 Base-Backbone interact. energy: -1.615 local terms energy: -135.249979 where: bonds (distance) C4'-P energy: -38.649 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -24.854 tors. eta vs tors. theta energy: 10.500 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: 416 Temperature: 1.350000 Total energy: -269.444476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.444476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.444476 (E_RNA) where: Base-Base interactions energy: -127.329 where: short stacking energy: -74.250 Base-Backbone interact. energy: -0.680 local terms energy: -141.435902 where: bonds (distance) C4'-P energy: -45.637 bonds (distance) P-C4' energy: -33.305 flat angles C4'-P-C4' energy: -25.499 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -18.251 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: 6 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -822.359806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.359806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.359806 (E_RNA) where: Base-Base interactions energy: -570.164 where: short stacking energy: -247.745 Base-Backbone interact. energy: 1.142 local terms energy: -253.337403 where: bonds (distance) C4'-P energy: -41.370 bonds (distance) P-C4' energy: -47.799 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -39.238 tors. eta vs tors. theta energy: -70.125 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: 2 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -744.418345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.418345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.418345 (E_RNA) where: Base-Base interactions energy: -513.286 where: short stacking energy: -208.059 Base-Backbone interact. energy: -0.512 local terms energy: -230.620709 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -47.625 flat angles C4'-P-C4' energy: -52.737 flat angles P-C4'-P energy: -30.935 tors. eta vs tors. theta energy: -58.874 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: 3, replica: 3 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -770.857956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.857956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.857956 (E_RNA) where: Base-Base interactions energy: -543.243 where: short stacking energy: -218.871 Base-Backbone interact. energy: -0.580 local terms energy: -227.034716 where: bonds (distance) C4'-P energy: -41.263 bonds (distance) P-C4' energy: -48.057 flat angles C4'-P-C4' energy: -40.940 flat angles P-C4'-P energy: -29.669 tors. eta vs tors. theta energy: -67.105 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: 4, replica: 9 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -696.525287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.525287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.525287 (E_RNA) where: Base-Base interactions energy: -468.014 where: short stacking energy: -190.897 Base-Backbone interact. energy: 0.105 local terms energy: -228.615566 where: bonds (distance) C4'-P energy: -45.403 bonds (distance) P-C4' energy: -46.094 flat angles C4'-P-C4' energy: -46.777 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -54.525 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: 417 Temperature: 1.100000 Total energy: -678.505839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.505839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.505839 (E_RNA) where: Base-Base interactions energy: -457.794 where: short stacking energy: -193.079 Base-Backbone interact. energy: 2.077 local terms energy: -222.787960 where: bonds (distance) C4'-P energy: -47.325 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -44.256 flat angles P-C4'-P energy: -29.210 tors. eta vs tors. theta energy: -52.394 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: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -581.728475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.728475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.728475 (E_RNA) where: Base-Base interactions energy: -379.086 where: short stacking energy: -158.849 Base-Backbone interact. energy: -0.252 local terms energy: -202.391196 where: bonds (distance) C4'-P energy: -40.312 bonds (distance) P-C4' energy: -44.576 flat angles C4'-P-C4' energy: -37.187 flat angles P-C4'-P energy: -27.856 tors. eta vs tors. theta energy: -52.460 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: 7, replica: 5 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -407.633183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.633183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.633183 (E_RNA) where: Base-Base interactions energy: -251.940 where: short stacking energy: -119.656 Base-Backbone interact. energy: -1.477 local terms energy: -154.216533 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -41.363 flat angles C4'-P-C4' energy: -35.154 flat angles P-C4'-P energy: -28.333 tors. eta vs tors. theta energy: -10.324 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: 8, replica: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -320.249443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.249443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.249443 (E_RNA) where: Base-Base interactions energy: -176.320 where: short stacking energy: -103.264 Base-Backbone interact. energy: -1.417 local terms energy: -142.512493 where: bonds (distance) C4'-P energy: -34.284 bonds (distance) P-C4' energy: -35.413 flat angles C4'-P-C4' energy: -40.164 flat angles P-C4'-P energy: -24.306 tors. eta vs tors. theta energy: -8.347 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: 7 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -236.765352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.765352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.765352 (E_RNA) where: Base-Base interactions energy: -81.772 where: short stacking energy: -67.706 Base-Backbone interact. energy: -1.500 local terms energy: -153.493668 where: bonds (distance) C4'-P energy: -34.064 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -35.518 flat angles P-C4'-P energy: -31.593 tors. eta vs tors. theta energy: -3.941 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: 8 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -272.204505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.204505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.204505 (E_RNA) where: Base-Base interactions energy: -138.443 where: short stacking energy: -84.196 Base-Backbone interact. energy: -0.515 local terms energy: -133.246886 where: bonds (distance) C4'-P energy: -38.887 bonds (distance) P-C4' energy: -34.276 flat angles C4'-P-C4' energy: -24.016 flat angles P-C4'-P energy: -27.580 tors. eta vs tors. theta energy: -8.488 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: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -812.661551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.661551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.661551 (E_RNA) where: Base-Base interactions energy: -563.463 where: short stacking energy: -246.907 Base-Backbone interact. energy: -0.275 local terms energy: -248.923050 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -52.964 flat angles P-C4'-P energy: -35.790 tors. eta vs tors. theta energy: -71.903 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: 2 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -746.869237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.869237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.869237 (E_RNA) where: Base-Base interactions energy: -503.948 where: short stacking energy: -222.419 Base-Backbone interact. energy: -0.687 local terms energy: -242.234626 where: bonds (distance) C4'-P energy: -47.297 bonds (distance) P-C4' energy: -49.083 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -59.453 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: 3 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -771.030509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.030509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.030509 (E_RNA) where: Base-Base interactions energy: -546.904 where: short stacking energy: -214.161 Base-Backbone interact. energy: 1.354 local terms energy: -225.480223 where: bonds (distance) C4'-P energy: -47.157 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -49.525 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -65.618 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: 9 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -701.554208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.554208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.554208 (E_RNA) where: Base-Base interactions energy: -482.586 where: short stacking energy: -210.067 Base-Backbone interact. energy: -2.242 local terms energy: -216.726472 where: bonds (distance) C4'-P energy: -46.458 bonds (distance) P-C4' energy: -40.092 flat angles C4'-P-C4' energy: -43.215 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -60.667 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: 5, replica: 4 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -649.778126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.778126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.778126 (E_RNA) where: Base-Base interactions energy: -446.110 where: short stacking energy: -180.346 Base-Backbone interact. energy: 0.610 local terms energy: -204.277764 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -42.143 flat angles P-C4'-P energy: -32.436 tors. eta vs tors. theta energy: -51.672 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: 6, replica: 10 ===================================== Write number: 418 Temperature: 1.150000 Total energy: -563.816552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.816552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.816552 (E_RNA) where: Base-Base interactions energy: -355.510 where: short stacking energy: -164.995 Base-Backbone interact. energy: -0.226 local terms energy: -208.079707 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -51.859 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: 7, replica: 5 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -424.129151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.129151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.129151 (E_RNA) where: Base-Base interactions energy: -256.514 where: short stacking energy: -119.119 Base-Backbone interact. energy: 0.942 local terms energy: -168.557396 where: bonds (distance) C4'-P energy: -38.748 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -26.554 tors. eta vs tors. theta energy: -17.427 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -289.457199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.457199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.457199 (E_RNA) where: Base-Base interactions energy: -160.466 where: short stacking energy: -99.209 Base-Backbone interact. energy: -0.277 local terms energy: -128.714031 where: bonds (distance) C4'-P energy: -30.315 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -36.102 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: 2.114 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: 9, replica: 8 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -288.827040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.827040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.827040 (E_RNA) where: Base-Base interactions energy: -140.641 where: short stacking energy: -68.549 Base-Backbone interact. energy: -1.719 local terms energy: -146.467864 where: bonds (distance) C4'-P energy: -35.904 bonds (distance) P-C4' energy: -41.149 flat angles C4'-P-C4' energy: -37.806 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -10.102 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: 7 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -198.647958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.647958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.647958 (E_RNA) where: Base-Base interactions energy: -59.250 where: short stacking energy: -52.223 Base-Backbone interact. energy: 0.670 local terms energy: -140.068095 where: bonds (distance) C4'-P energy: -37.503 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -30.577 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -7.425 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: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -822.125796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.125796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.125796 (E_RNA) where: Base-Base interactions energy: -560.781 where: short stacking energy: -247.050 Base-Backbone interact. energy: -1.144 local terms energy: -260.201452 where: bonds (distance) C4'-P energy: -43.431 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -55.024 flat angles P-C4'-P energy: -37.058 tors. eta vs tors. theta energy: -77.222 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: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -791.171552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.171552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.171552 (E_RNA) where: Base-Base interactions energy: -555.635 where: short stacking energy: -216.979 Base-Backbone interact. energy: -0.826 local terms energy: -234.709969 where: bonds (distance) C4'-P energy: -43.082 bonds (distance) P-C4' energy: -45.412 flat angles C4'-P-C4' energy: -49.427 flat angles P-C4'-P energy: -30.023 tors. eta vs tors. theta energy: -66.765 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: 3, replica: 2 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -737.036925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.036925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.036925 (E_RNA) where: Base-Base interactions energy: -499.826 where: short stacking energy: -217.085 Base-Backbone interact. energy: -1.338 local terms energy: -235.872860 where: bonds (distance) C4'-P energy: -38.895 bonds (distance) P-C4' energy: -53.575 flat angles C4'-P-C4' energy: -46.440 flat angles P-C4'-P energy: -34.378 tors. eta vs tors. theta energy: -62.585 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: 4, replica: 9 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -679.211743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.211743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.211743 (E_RNA) where: Base-Base interactions energy: -464.628 where: short stacking energy: -208.957 Base-Backbone interact. energy: -0.872 local terms energy: -213.711845 where: bonds (distance) C4'-P energy: -46.155 bonds (distance) P-C4' energy: -37.677 flat angles C4'-P-C4' energy: -41.241 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -55.992 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: 5, replica: 4 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -656.639634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.639634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.639634 (E_RNA) where: Base-Base interactions energy: -447.276 where: short stacking energy: -191.820 Base-Backbone interact. energy: 0.834 local terms energy: -210.197255 where: bonds (distance) C4'-P energy: -41.088 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -33.527 tors. eta vs tors. theta energy: -51.511 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: 6, replica: 10 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -600.726391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.726391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.726391 (E_RNA) where: Base-Base interactions energy: -411.273 where: short stacking energy: -181.763 Base-Backbone interact. energy: -0.725 local terms energy: -188.728106 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -40.087 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -25.105 tors. eta vs tors. theta energy: -43.983 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: 5 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -499.052069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.052069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.052069 (E_RNA) where: Base-Base interactions energy: -350.646 where: short stacking energy: -151.702 Base-Backbone interact. energy: -0.198 local terms energy: -148.208036 where: bonds (distance) C4'-P energy: -41.383 bonds (distance) P-C4' energy: -29.841 flat angles C4'-P-C4' energy: -35.030 flat angles P-C4'-P energy: -17.291 tors. eta vs tors. theta energy: -24.662 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: 8 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -291.377353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.377353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.377353 (E_RNA) where: Base-Base interactions energy: -143.738 where: short stacking energy: -79.235 Base-Backbone interact. energy: -0.726 local terms energy: -146.913333 where: bonds (distance) C4'-P energy: -41.949 bonds (distance) P-C4' energy: -45.327 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -22.318 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: 9, replica: 1 ===================================== Write number: 419 Temperature: 1.300000 Total energy: -279.702182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.702182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.702182 (E_RNA) where: Base-Base interactions energy: -151.047 where: short stacking energy: -78.597 Base-Backbone interact. energy: 0.995 local terms energy: -129.649704 where: bonds (distance) C4'-P energy: -39.795 bonds (distance) P-C4' energy: -33.375 flat angles C4'-P-C4' energy: -30.206 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -7.381 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: 7 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -203.415399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.415399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.415399 (E_RNA) where: Base-Base interactions energy: -74.628 where: short stacking energy: -71.656 Base-Backbone interact. energy: -0.463 local terms energy: -128.323802 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -32.644 flat angles C4'-P-C4' energy: -31.623 flat angles P-C4'-P energy: -23.142 tors. eta vs tors. theta energy: -6.459 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: 1, replica: 3 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -811.094596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -811.094596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -811.094596 (E_RNA) where: Base-Base interactions energy: -561.847 where: short stacking energy: -227.436 Base-Backbone interact. energy: -1.264 local terms energy: -247.984023 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -50.626 flat angles C4'-P-C4' energy: -53.283 flat angles P-C4'-P energy: -32.680 tors. eta vs tors. theta energy: -67.461 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: 2, replica: 6 ===================================== Write number: 420 Temperature: 0.950000 Total energy: -809.171364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.171364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.171364 (E_RNA) where: Base-Base interactions energy: -561.515 where: short stacking energy: -245.413 Base-Backbone interact. energy: -1.024 local terms energy: -246.632392 where: bonds (distance) C4'-P energy: -35.712 bonds (distance) P-C4' energy: -46.087 flat angles C4'-P-C4' energy: -52.065 flat angles P-C4'-P energy: -36.774 tors. eta vs tors. theta energy: -75.995 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: 3, replica: 2 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -727.527384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.527384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.527384 (E_RNA) where: Base-Base interactions energy: -505.720 where: short stacking energy: -231.153 Base-Backbone interact. energy: 0.607 local terms energy: -222.413786 where: bonds (distance) C4'-P energy: -44.799 bonds (distance) P-C4' energy: -41.127 flat angles C4'-P-C4' energy: -45.009 flat angles P-C4'-P energy: -31.783 tors. eta vs tors. theta energy: -59.696 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: 4, replica: 9 ===================================== Write number: 420 Temperature: 1.050000 Total energy: -661.170197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.170197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.170197 (E_RNA) where: Base-Base interactions energy: -450.029 where: short stacking energy: -178.413 Base-Backbone interact. energy: -3.845 local terms energy: -207.295431 where: bonds (distance) C4'-P energy: -44.043 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -44.652 flat angles P-C4'-P energy: -21.067 tors. eta vs tors. theta energy: -52.060 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: 5, replica: 4 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -660.855695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.855695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.855695 (E_RNA) where: Base-Base interactions energy: -433.005 where: short stacking energy: -189.889 Base-Backbone interact. energy: 1.434 local terms energy: -229.285479 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -43.031 flat angles C4'-P-C4' energy: -50.967 flat angles P-C4'-P energy: -35.433 tors. eta vs tors. theta energy: -57.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -624.727788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.727788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.727788 (E_RNA) where: Base-Base interactions energy: -410.989 where: short stacking energy: -189.144 Base-Backbone interact. energy: 2.339 local terms energy: -216.077583 where: bonds (distance) C4'-P energy: -35.181 bonds (distance) P-C4' energy: -42.762 flat angles C4'-P-C4' energy: -47.013 flat angles P-C4'-P energy: -29.154 tors. eta vs tors. theta energy: -61.967 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: 7, replica: 5 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -517.540239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.540239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.540239 (E_RNA) where: Base-Base interactions energy: -340.036 where: short stacking energy: -141.339 Base-Backbone interact. energy: 0.472 local terms energy: -177.976291 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -38.748 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -34.229 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: 8, replica: 8 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -308.377608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.377608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.377608 (E_RNA) where: Base-Base interactions energy: -144.897 where: short stacking energy: -91.483 Base-Backbone interact. energy: -0.158 local terms energy: -163.322329 where: bonds (distance) C4'-P energy: -37.304 bonds (distance) P-C4' energy: -42.579 flat angles C4'-P-C4' energy: -38.302 flat angles P-C4'-P energy: -25.688 tors. eta vs tors. theta energy: -19.450 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: 420 Temperature: 1.300000 Total energy: -294.401967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.401967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.401967 (E_RNA) where: Base-Base interactions energy: -148.742 where: short stacking energy: -77.006 Base-Backbone interact. energy: -0.145 local terms energy: -145.514343 where: bonds (distance) C4'-P energy: -44.602 bonds (distance) P-C4' energy: -31.930 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -19.999 tors. eta vs tors. theta energy: -10.730 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: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -207.201495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.201495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.201495 (E_RNA) where: Base-Base interactions energy: -84.003 where: short stacking energy: -56.272 Base-Backbone interact. energy: 1.213 local terms energy: -124.411491 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -33.857 flat angles C4'-P-C4' energy: -34.875 flat angles P-C4'-P energy: -20.421 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: 3 ===================================== Write number: 421 Temperature: 0.900000 Total energy: -818.212214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.212214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.212214 (E_RNA) where: Base-Base interactions energy: -572.393 where: short stacking energy: -230.748 Base-Backbone interact. energy: -2.948 local terms energy: -242.871803 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -45.248 flat angles C4'-P-C4' energy: -48.253 flat angles P-C4'-P energy: -41.189 tors. eta vs tors. theta energy: -65.535 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: 6 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -806.890945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.890945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.890945 (E_RNA) where: Base-Base interactions energy: -547.375 where: short stacking energy: -243.134 Base-Backbone interact. energy: -0.267 local terms energy: -259.248594 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -46.987 flat angles C4'-P-C4' energy: -54.768 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -76.006 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: 3, replica: 2 ===================================== Write number: 421 Temperature: 1.000000 Total energy: -730.952162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.952162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.952162 (E_RNA) where: Base-Base interactions energy: -500.477 where: short stacking energy: -217.133 Base-Backbone interact. energy: -0.596 local terms energy: -229.878620 where: bonds (distance) C4'-P energy: -41.085 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -48.427 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -61.561 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: 4, replica: 4 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -692.795613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.795613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.795613 (E_RNA) where: Base-Base interactions energy: -463.773 where: short stacking energy: -196.566 Base-Backbone interact. energy: -1.025 local terms energy: -227.997611 where: bonds (distance) C4'-P energy: -50.164 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -43.137 flat angles P-C4'-P energy: -31.013 tors. eta vs tors. theta energy: -60.556 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: 5, replica: 9 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -656.760848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.760848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.760848 (E_RNA) where: Base-Base interactions energy: -454.622 where: short stacking energy: -169.472 Base-Backbone interact. energy: 0.318 local terms energy: -202.456435 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -41.263 flat angles C4'-P-C4' energy: -45.494 flat angles P-C4'-P energy: -29.796 tors. eta vs tors. theta energy: -45.425 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: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -610.410672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.410672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.410672 (E_RNA) where: Base-Base interactions energy: -397.158 where: short stacking energy: -193.056 Base-Backbone interact. energy: -0.584 local terms energy: -212.668887 where: bonds (distance) C4'-P energy: -40.967 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -42.699 flat angles P-C4'-P energy: -32.616 tors. eta vs tors. theta energy: -59.709 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: 7, replica: 5 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -505.867294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.867294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.867294 (E_RNA) where: Base-Base interactions energy: -343.529 where: short stacking energy: -150.410 Base-Backbone interact. energy: -0.547 local terms energy: -161.791648 where: bonds (distance) C4'-P energy: -33.359 bonds (distance) P-C4' energy: -42.207 flat angles C4'-P-C4' energy: -33.553 flat angles P-C4'-P energy: -22.348 tors. eta vs tors. theta energy: -30.324 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -294.694998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.694998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.694998 (E_RNA) where: Base-Base interactions energy: -159.906 where: short stacking energy: -98.923 Base-Backbone interact. energy: 0.724 local terms energy: -135.512557 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -37.418 flat angles C4'-P-C4' energy: -37.559 flat angles P-C4'-P energy: -16.351 tors. eta vs tors. theta energy: -12.182 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: 9, replica: 8 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -290.531766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.531766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.531766 (E_RNA) where: Base-Base interactions energy: -145.320 where: short stacking energy: -74.327 Base-Backbone interact. energy: -1.031 local terms energy: -144.180650 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -46.654 flat angles C4'-P-C4' energy: -25.914 flat angles P-C4'-P energy: -27.678 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: 7 ===================================== Write number: 421 Temperature: 1.350000 Total energy: -197.112388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.112388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.112388 (E_RNA) where: Base-Base interactions energy: -69.187 where: short stacking energy: -49.379 Base-Backbone interact. energy: 5.406 local terms energy: -133.331753 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -39.530 flat angles C4'-P-C4' energy: -35.713 flat angles P-C4'-P energy: -10.993 tors. eta vs tors. theta energy: -2.832 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: 1, replica: 6 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -823.707629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -823.707629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -823.707629 (E_RNA) where: Base-Base interactions energy: -567.060 where: short stacking energy: -257.304 Base-Backbone interact. energy: -0.128 local terms energy: -256.519561 where: bonds (distance) C4'-P energy: -44.803 bonds (distance) P-C4' energy: -42.930 flat angles C4'-P-C4' energy: -57.231 flat angles P-C4'-P energy: -33.338 tors. eta vs tors. theta energy: -78.217 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: 3 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -784.421343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.421343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.421343 (E_RNA) where: Base-Base interactions energy: -540.036 where: short stacking energy: -218.978 Base-Backbone interact. energy: -2.180 local terms energy: -242.205603 where: bonds (distance) C4'-P energy: -43.152 bonds (distance) P-C4' energy: -45.021 flat angles C4'-P-C4' energy: -48.310 flat angles P-C4'-P energy: -38.747 tors. eta vs tors. theta energy: -66.975 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: 3, replica: 2 ===================================== Write number: 422 Temperature: 1.000000 Total energy: -735.221576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.221576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.221576 (E_RNA) where: Base-Base interactions energy: -506.726 where: short stacking energy: -218.154 Base-Backbone interact. energy: -0.232 local terms energy: -228.263975 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -50.241 flat angles P-C4'-P energy: -32.664 tors. eta vs tors. theta energy: -61.128 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: 4, replica: 4 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -722.263385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.263385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.263385 (E_RNA) where: Base-Base interactions energy: -497.601 where: short stacking energy: -209.272 Base-Backbone interact. energy: -0.457 local terms energy: -224.205457 where: bonds (distance) C4'-P energy: -40.623 bonds (distance) P-C4' energy: -45.158 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -27.833 tors. eta vs tors. theta energy: -65.461 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: 5, replica: 9 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -667.882119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.882119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.882119 (E_RNA) where: Base-Base interactions energy: -452.864 where: short stacking energy: -177.820 Base-Backbone interact. energy: -1.000 local terms energy: -214.017433 where: bonds (distance) C4'-P energy: -44.196 bonds (distance) P-C4' energy: -40.824 flat angles C4'-P-C4' energy: -50.384 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -48.379 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: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -611.366539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.366539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.366539 (E_RNA) where: Base-Base interactions energy: -400.123 where: short stacking energy: -190.366 Base-Backbone interact. energy: 5.163 local terms energy: -216.406589 where: bonds (distance) C4'-P energy: -45.289 bonds (distance) P-C4' energy: -36.514 flat angles C4'-P-C4' energy: -45.193 flat angles P-C4'-P energy: -33.026 tors. eta vs tors. theta energy: -56.386 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: 5 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -484.455854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.455854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.455854 (E_RNA) where: Base-Base interactions energy: -306.735 where: short stacking energy: -134.514 Base-Backbone interact. energy: -0.651 local terms energy: -177.069843 where: bonds (distance) C4'-P energy: -28.722 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -43.692 flat angles P-C4'-P energy: -28.897 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -296.203003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.203003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.203003 (E_RNA) where: Base-Base interactions energy: -140.698 where: short stacking energy: -91.381 Base-Backbone interact. energy: -1.480 local terms energy: -154.025214 where: bonds (distance) C4'-P energy: -46.325 bonds (distance) P-C4' energy: -45.098 flat angles C4'-P-C4' energy: -41.253 flat angles P-C4'-P energy: -20.118 tors. eta vs tors. theta energy: -1.232 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: 9, replica: 8 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -287.857058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.857058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.857058 (E_RNA) where: Base-Base interactions energy: -159.848 where: short stacking energy: -87.611 Base-Backbone interact. energy: -1.093 local terms energy: -126.916173 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -23.865 flat angles P-C4'-P energy: -18.114 tors. eta vs tors. theta energy: -9.446 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: 10, replica: 7 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -205.011093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.011093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.011093 (E_RNA) where: Base-Base interactions energy: -72.491 where: short stacking energy: -47.711 Base-Backbone interact. energy: -0.947 local terms energy: -131.573079 where: bonds (distance) C4'-P energy: -38.494 bonds (distance) P-C4' energy: -39.708 flat angles C4'-P-C4' energy: -31.416 flat angles P-C4'-P energy: -25.357 tors. eta vs tors. theta energy: 3.402 Dist. restrs. and SS energy: 0.000 (S_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: 423 Temperature: 0.900000 Total energy: -829.046552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.046552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.046552 (E_RNA) where: Base-Base interactions energy: -577.323 where: short stacking energy: -257.633 Base-Backbone interact. energy: -0.738 local terms energy: -250.985244 where: bonds (distance) C4'-P energy: -41.797 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -53.209 flat angles P-C4'-P energy: -34.276 tors. eta vs tors. theta energy: -76.022 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: 2, replica: 3 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -795.392878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.392878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.392878 (E_RNA) where: Base-Base interactions energy: -558.635 where: short stacking energy: -216.852 Base-Backbone interact. energy: 0.026 local terms energy: -236.784171 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -62.672 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: 3, replica: 2 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -732.136034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.136034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.136034 (E_RNA) where: Base-Base interactions energy: -495.685 where: short stacking energy: -220.762 Base-Backbone interact. energy: 1.032 local terms energy: -237.482794 where: bonds (distance) C4'-P energy: -45.395 bonds (distance) P-C4' energy: -45.467 flat angles C4'-P-C4' energy: -46.654 flat angles P-C4'-P energy: -36.391 tors. eta vs tors. theta energy: -63.575 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: 4, replica: 4 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -730.286024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.286024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.286024 (E_RNA) where: Base-Base interactions energy: -492.291 where: short stacking energy: -213.959 Base-Backbone interact. energy: -0.556 local terms energy: -237.438756 where: bonds (distance) C4'-P energy: -47.277 bonds (distance) P-C4' energy: -41.060 flat angles C4'-P-C4' energy: -52.469 flat angles P-C4'-P energy: -29.391 tors. eta vs tors. theta energy: -67.241 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: 9 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -642.474138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.474138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.474138 (E_RNA) where: Base-Base interactions energy: -436.803 where: short stacking energy: -188.536 Base-Backbone interact. energy: 0.940 local terms energy: -206.611229 where: bonds (distance) C4'-P energy: -49.545 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -52.494 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: 6, replica: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -588.207516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.207516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.207516 (E_RNA) where: Base-Base interactions energy: -371.091 where: short stacking energy: -171.455 Base-Backbone interact. energy: -0.815 local terms energy: -216.300810 where: bonds (distance) C4'-P energy: -39.957 bonds (distance) P-C4' energy: -46.767 flat angles C4'-P-C4' energy: -41.493 flat angles P-C4'-P energy: -25.077 tors. eta vs tors. theta energy: -63.007 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: 7, replica: 5 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -496.879563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.879563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.879563 (E_RNA) where: Base-Base interactions energy: -313.308 where: short stacking energy: -137.486 Base-Backbone interact. energy: 1.044 local terms energy: -184.615232 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -33.228 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -33.064 tors. eta vs tors. theta energy: -33.144 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: 8, replica: 8 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -293.185173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.185173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.185173 (E_RNA) where: Base-Base interactions energy: -145.429 where: short stacking energy: -81.449 Base-Backbone interact. energy: 0.019 local terms energy: -147.775371 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -36.713 flat angles C4'-P-C4' energy: -41.884 flat angles P-C4'-P energy: -27.245 tors. eta vs tors. theta energy: -4.714 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: 9, replica: 1 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -277.810340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.810340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.810340 (E_RNA) where: Base-Base interactions energy: -134.927 where: short stacking energy: -88.347 Base-Backbone interact. energy: 0.914 local terms energy: -143.797886 where: bonds (distance) C4'-P energy: -41.361 bonds (distance) P-C4' energy: -34.943 flat angles C4'-P-C4' energy: -37.779 flat angles P-C4'-P energy: -25.374 tors. eta vs tors. theta energy: -4.341 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: 7 ===================================== Write number: 423 Temperature: 1.350000 Total energy: -243.759840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.759840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.759840 (E_RNA) where: Base-Base interactions energy: -92.461 where: short stacking energy: -77.203 Base-Backbone interact. energy: -0.118 local terms energy: -151.181708 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -42.890 flat angles C4'-P-C4' energy: -36.542 flat angles P-C4'-P energy: -23.131 tors. eta vs tors. theta energy: -9.492 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: 1, replica: 6 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -826.888670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.888670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.888670 (E_RNA) where: Base-Base interactions energy: -569.560 where: short stacking energy: -252.629 Base-Backbone interact. energy: 0.084 local terms energy: -257.412052 where: bonds (distance) C4'-P energy: -41.267 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -56.656 flat angles P-C4'-P energy: -33.311 tors. eta vs tors. theta energy: -79.613 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: 2, replica: 3 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -778.738161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.738161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.738161 (E_RNA) where: Base-Base interactions energy: -542.604 where: short stacking energy: -211.222 Base-Backbone interact. energy: -3.047 local terms energy: -233.086998 where: bonds (distance) C4'-P energy: -49.439 bonds (distance) P-C4' energy: -38.472 flat angles C4'-P-C4' energy: -49.556 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: -62.091 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: 424 Temperature: 1.000000 Total energy: -741.217151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.217151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.217151 (E_RNA) where: Base-Base interactions energy: -505.737 where: short stacking energy: -230.825 Base-Backbone interact. energy: -0.759 local terms energy: -234.721553 where: bonds (distance) C4'-P energy: -46.668 bonds (distance) P-C4' energy: -33.217 flat angles C4'-P-C4' energy: -51.167 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -70.293 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: 4 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -713.756548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.756548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.756548 (E_RNA) where: Base-Base interactions energy: -487.170 where: short stacking energy: -214.145 Base-Backbone interact. energy: -1.173 local terms energy: -225.414408 where: bonds (distance) C4'-P energy: -45.561 bonds (distance) P-C4' energy: -38.711 flat angles C4'-P-C4' energy: -43.552 flat angles P-C4'-P energy: -30.566 tors. eta vs tors. theta energy: -67.025 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: 9 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -635.581478 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.581478 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.581478 (E_RNA) where: Base-Base interactions energy: -436.710 where: short stacking energy: -171.241 Base-Backbone interact. energy: -0.642 local terms energy: -198.228943 where: bonds (distance) C4'-P energy: -38.271 bonds (distance) P-C4' energy: -49.115 flat angles C4'-P-C4' energy: -41.689 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -43.748 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -564.304160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.304160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.304160 (E_RNA) where: Base-Base interactions energy: -390.321 where: short stacking energy: -170.088 Base-Backbone interact. energy: 0.458 local terms energy: -174.440887 where: bonds (distance) C4'-P energy: -33.799 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -39.591 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -39.683 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: 5 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -500.422315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.422315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.422315 (E_RNA) where: Base-Base interactions energy: -315.744 where: short stacking energy: -147.359 Base-Backbone interact. energy: -1.497 local terms energy: -183.181241 where: bonds (distance) C4'-P energy: -35.129 bonds (distance) P-C4' energy: -42.855 flat angles C4'-P-C4' energy: -40.267 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -34.007 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: 8, replica: 8 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -306.458317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.458317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.458317 (E_RNA) where: Base-Base interactions energy: -151.292 where: short stacking energy: -97.074 Base-Backbone interact. energy: -0.768 local terms energy: -154.397676 where: bonds (distance) C4'-P energy: -42.436 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -30.022 flat angles P-C4'-P energy: -29.395 tors. eta vs tors. theta energy: -15.006 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: 9, replica: 7 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -271.220068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.220068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.220068 (E_RNA) where: Base-Base interactions energy: -130.866 where: short stacking energy: -74.185 Base-Backbone interact. energy: -1.329 local terms energy: -139.025560 where: bonds (distance) C4'-P energy: -34.102 bonds (distance) P-C4' energy: -41.964 flat angles C4'-P-C4' energy: -41.435 flat angles P-C4'-P energy: -19.485 tors. eta vs tors. theta energy: -2.040 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: 10, replica: 1 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -259.574158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.574158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.574158 (E_RNA) where: Base-Base interactions energy: -140.084 where: short stacking energy: -89.317 Base-Backbone interact. energy: -0.404 local terms energy: -119.085795 where: bonds (distance) C4'-P energy: -36.772 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -23.246 flat angles P-C4'-P energy: -19.892 tors. eta vs tors. theta energy: -1.505 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: 1, replica: 6 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -826.030432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.030432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.030432 (E_RNA) where: Base-Base interactions energy: -564.879 where: short stacking energy: -238.771 Base-Backbone interact. energy: -0.269 local terms energy: -260.881521 where: bonds (distance) C4'-P energy: -47.929 bonds (distance) P-C4' energy: -47.069 flat angles C4'-P-C4' energy: -52.829 flat angles P-C4'-P energy: -38.200 tors. eta vs tors. theta energy: -74.854 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: 2, replica: 3 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -788.583728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.583728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.583728 (E_RNA) where: Base-Base interactions energy: -560.570 where: short stacking energy: -217.895 Base-Backbone interact. energy: -1.083 local terms energy: -226.930773 where: bonds (distance) C4'-P energy: -42.279 bonds (distance) P-C4' energy: -36.848 flat angles C4'-P-C4' energy: -52.483 flat angles P-C4'-P energy: -25.227 tors. eta vs tors. theta energy: -70.093 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: 2 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -756.570450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.570450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.570450 (E_RNA) where: Base-Base interactions energy: -511.473 where: short stacking energy: -219.743 Base-Backbone interact. energy: -1.104 local terms energy: -243.993141 where: bonds (distance) C4'-P energy: -48.721 bonds (distance) P-C4' energy: -41.345 flat angles C4'-P-C4' energy: -53.153 flat angles P-C4'-P energy: -33.595 tors. eta vs tors. theta energy: -67.180 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: 425 Temperature: 1.050000 Total energy: -726.307165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.307165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.307165 (E_RNA) where: Base-Base interactions energy: -490.396 where: short stacking energy: -213.230 Base-Backbone interact. energy: -0.924 local terms energy: -234.986453 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -46.608 flat angles C4'-P-C4' energy: -49.734 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -60.731 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: 9 ===================================== Write number: 425 Temperature: 1.100000 Total energy: -649.284191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.284191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.284191 (E_RNA) where: Base-Base interactions energy: -447.355 where: short stacking energy: -192.936 Base-Backbone interact. energy: 1.107 local terms energy: -203.035517 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -41.150 flat angles C4'-P-C4' energy: -38.460 flat angles P-C4'-P energy: -30.711 tors. eta vs tors. theta energy: -51.215 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: 6, replica: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -613.473961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.473961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.473961 (E_RNA) where: Base-Base interactions energy: -398.844 where: short stacking energy: -192.061 Base-Backbone interact. energy: -0.522 local terms energy: -214.108362 where: bonds (distance) C4'-P energy: -39.469 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -27.727 tors. eta vs tors. theta energy: -54.757 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: 7, replica: 5 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -505.442806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.442806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.442806 (E_RNA) where: Base-Base interactions energy: -326.591 where: short stacking energy: -141.336 Base-Backbone interact. energy: -0.351 local terms energy: -178.501319 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -40.455 flat angles P-C4'-P energy: -30.209 tors. eta vs tors. theta energy: -29.791 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: 8, replica: 8 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -328.328347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.328347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.328347 (E_RNA) where: Base-Base interactions energy: -189.831 where: short stacking energy: -89.806 Base-Backbone interact. energy: -1.128 local terms energy: -137.369062 where: bonds (distance) C4'-P energy: -37.188 bonds (distance) P-C4' energy: -35.017 flat angles C4'-P-C4' energy: -32.900 flat angles P-C4'-P energy: -25.720 tors. eta vs tors. theta energy: -6.544 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: 9, replica: 7 ===================================== Write number: 425 Temperature: 1.300000 Total energy: -288.361141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.361141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.361141 (E_RNA) where: Base-Base interactions energy: -139.745 where: short stacking energy: -78.846 Base-Backbone interact. energy: -0.740 local terms energy: -147.876336 where: bonds (distance) C4'-P energy: -35.386 bonds (distance) P-C4' energy: -37.921 flat angles C4'-P-C4' energy: -37.538 flat angles P-C4'-P energy: -21.275 tors. eta vs tors. theta energy: -15.757 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: 10, replica: 1 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -276.918886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.918886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.918886 (E_RNA) where: Base-Base interactions energy: -133.729 where: short stacking energy: -82.958 Base-Backbone interact. energy: -0.356 local terms energy: -142.833296 where: bonds (distance) C4'-P energy: -39.507 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -29.409 flat angles P-C4'-P energy: -23.859 tors. eta vs tors. theta energy: -3.133 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: 1, replica: 6 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -825.287297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.287297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.287297 (E_RNA) where: Base-Base interactions energy: -580.263 where: short stacking energy: -258.935 Base-Backbone interact. energy: -0.238 local terms energy: -244.786092 where: bonds (distance) C4'-P energy: -43.638 bonds (distance) P-C4' energy: -38.597 flat angles C4'-P-C4' energy: -47.010 flat angles P-C4'-P energy: -34.547 tors. eta vs tors. theta energy: -80.995 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: 2, replica: 3 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -790.180251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.180251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.180251 (E_RNA) where: Base-Base interactions energy: -561.438 where: short stacking energy: -222.761 Base-Backbone interact. energy: 1.983 local terms energy: -230.724825 where: bonds (distance) C4'-P energy: -44.619 bonds (distance) P-C4' energy: -37.855 flat angles C4'-P-C4' energy: -53.862 flat angles P-C4'-P energy: -29.465 tors. eta vs tors. theta energy: -64.925 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: 3, replica: 2 ===================================== Write number: 426 Temperature: 1.000000 Total energy: -750.273210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.273210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.273210 (E_RNA) where: Base-Base interactions energy: -515.403 where: short stacking energy: -228.344 Base-Backbone interact. energy: 0.891 local terms energy: -235.761893 where: bonds (distance) C4'-P energy: -33.816 bonds (distance) P-C4' energy: -48.816 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -42.807 tors. eta vs tors. theta energy: -63.597 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: 4, replica: 4 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -714.200000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.200000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.200000 (E_RNA) where: Base-Base interactions energy: -493.004 where: short stacking energy: -203.467 Base-Backbone interact. energy: -0.534 local terms energy: -220.662589 where: bonds (distance) C4'-P energy: -40.957 bonds (distance) P-C4' energy: -46.312 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -23.259 tors. eta vs tors. theta energy: -66.048 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: 5, replica: 10 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -625.263543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.263543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.263543 (E_RNA) where: Base-Base interactions energy: -415.173 where: short stacking energy: -190.492 Base-Backbone interact. energy: -0.463 local terms energy: -209.627909 where: bonds (distance) C4'-P energy: -47.147 bonds (distance) P-C4' energy: -40.886 flat angles C4'-P-C4' energy: -46.046 flat angles P-C4'-P energy: -28.631 tors. eta vs tors. theta energy: -46.918 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: 6, replica: 9 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -644.128087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.128087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.128087 (E_RNA) where: Base-Base interactions energy: -431.574 where: short stacking energy: -174.612 Base-Backbone interact. energy: -1.081 local terms energy: -211.472907 where: bonds (distance) C4'-P energy: -41.796 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -30.703 tors. eta vs tors. theta energy: -51.655 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: 5 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -513.846507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.846507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.846507 (E_RNA) where: Base-Base interactions energy: -341.849 where: short stacking energy: -153.956 Base-Backbone interact. energy: -0.893 local terms energy: -171.104914 where: bonds (distance) C4'-P energy: -27.408 bonds (distance) P-C4' energy: -48.096 flat angles C4'-P-C4' energy: -39.471 flat angles P-C4'-P energy: -22.302 tors. eta vs tors. theta energy: -33.829 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: 8, replica: 8 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -371.035449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.035449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.035449 (E_RNA) where: Base-Base interactions energy: -205.118 where: short stacking energy: -114.149 Base-Backbone interact. energy: -1.570 local terms energy: -164.347300 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -43.167 flat angles C4'-P-C4' energy: -42.574 flat angles P-C4'-P energy: -20.585 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: 9, replica: 1 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -295.769718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.769718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.769718 (E_RNA) where: Base-Base interactions energy: -162.938 where: short stacking energy: -101.414 Base-Backbone interact. energy: -1.424 local terms energy: -131.407389 where: bonds (distance) C4'-P energy: -32.512 bonds (distance) P-C4' energy: -27.957 flat angles C4'-P-C4' energy: -39.705 flat angles P-C4'-P energy: -13.847 tors. eta vs tors. theta energy: -17.386 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: 10, replica: 7 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -278.386918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.386918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.386918 (E_RNA) where: Base-Base interactions energy: -132.160 where: short stacking energy: -71.612 Base-Backbone interact. energy: -0.575 local terms energy: -145.651140 where: bonds (distance) C4'-P energy: -33.174 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -34.351 flat angles P-C4'-P energy: -32.711 tors. eta vs tors. theta energy: -1.884 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: 6 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -820.574562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.574562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.574562 (E_RNA) where: Base-Base interactions energy: -569.033 where: short stacking energy: -256.234 Base-Backbone interact. energy: -0.301 local terms energy: -251.240577 where: bonds (distance) C4'-P energy: -46.386 bonds (distance) P-C4' energy: -40.714 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -75.865 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: 2, replica: 2 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -761.238177 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.238177 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.238177 (E_RNA) where: Base-Base interactions energy: -518.689 where: short stacking energy: -236.175 Base-Backbone interact. energy: -1.274 local terms energy: -241.275277 where: bonds (distance) C4'-P energy: -50.423 bonds (distance) P-C4' energy: -45.280 flat angles C4'-P-C4' energy: -49.352 flat angles P-C4'-P energy: -34.485 tors. eta vs tors. theta energy: -61.735 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: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -801.588471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.588471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.588471 (E_RNA) where: Base-Base interactions energy: -555.516 where: short stacking energy: -225.994 Base-Backbone interact. energy: -0.756 local terms energy: -245.317320 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -32.802 tors. eta vs tors. theta energy: -67.244 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: 4, replica: 4 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -721.151138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.151138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.151138 (E_RNA) where: Base-Base interactions energy: -494.593 where: short stacking energy: -224.047 Base-Backbone interact. energy: -0.291 local terms energy: -226.267196 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -35.627 flat angles C4'-P-C4' energy: -51.527 flat angles P-C4'-P energy: -32.808 tors. eta vs tors. theta energy: -68.610 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: 5, replica: 10 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -637.057370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.057370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.057370 (E_RNA) where: Base-Base interactions energy: -429.996 where: short stacking energy: -186.762 Base-Backbone interact. energy: -0.187 local terms energy: -206.874334 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -49.535 flat angles C4'-P-C4' energy: -40.008 flat angles P-C4'-P energy: -22.624 tors. eta vs tors. theta energy: -54.555 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: 6, replica: 9 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -608.713429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.713429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.713429 (E_RNA) where: Base-Base interactions energy: -430.695 where: short stacking energy: -170.982 Base-Backbone interact. energy: -1.141 local terms energy: -176.877161 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -35.259 flat angles C4'-P-C4' energy: -42.171 flat angles P-C4'-P energy: -22.404 tors. eta vs tors. theta energy: -42.604 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: 7, replica: 5 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -482.455355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.455355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.455355 (E_RNA) where: Base-Base interactions energy: -309.291 where: short stacking energy: -129.647 Base-Backbone interact. energy: -1.939 local terms energy: -171.225923 where: bonds (distance) C4'-P energy: -36.961 bonds (distance) P-C4' energy: -43.205 flat angles C4'-P-C4' energy: -39.207 flat angles P-C4'-P energy: -27.158 tors. eta vs tors. theta energy: -24.695 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: 427 Temperature: 1.250000 Total energy: -330.063552 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.063552 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.063552 (E_RNA) where: Base-Base interactions energy: -176.142 where: short stacking energy: -104.968 Base-Backbone interact. energy: -1.598 local terms energy: -152.323613 where: bonds (distance) C4'-P energy: -35.268 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -41.254 flat angles P-C4'-P energy: -17.291 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: 9, replica: 8 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -307.884536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.884536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.884536 (E_RNA) where: Base-Base interactions energy: -159.554 where: short stacking energy: -95.009 Base-Backbone interact. energy: 1.093 local terms energy: -149.423026 where: bonds (distance) C4'-P energy: -30.423 bonds (distance) P-C4' energy: -37.924 flat angles C4'-P-C4' energy: -34.154 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -15.180 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: 10, replica: 7 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -292.415399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.415399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.415399 (E_RNA) where: Base-Base interactions energy: -144.475 where: short stacking energy: -75.337 Base-Backbone interact. energy: 2.184 local terms energy: -150.124492 where: bonds (distance) C4'-P energy: -40.753 bonds (distance) P-C4' energy: -35.868 flat angles C4'-P-C4' energy: -38.326 flat angles P-C4'-P energy: -25.976 tors. eta vs tors. theta energy: -9.202 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: 6 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -830.283635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.283635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.283635 (E_RNA) where: Base-Base interactions energy: -565.300 where: short stacking energy: -240.962 Base-Backbone interact. energy: -0.384 local terms energy: -264.599265 where: bonds (distance) C4'-P energy: -46.642 bonds (distance) P-C4' energy: -51.286 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -37.951 tors. eta vs tors. theta energy: -76.507 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: 2, replica: 2 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -747.291459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.291459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.291459 (E_RNA) where: Base-Base interactions energy: -501.752 where: short stacking energy: -222.874 Base-Backbone interact. energy: -0.937 local terms energy: -244.602535 where: bonds (distance) C4'-P energy: -44.528 bonds (distance) P-C4' energy: -46.694 flat angles C4'-P-C4' energy: -52.651 flat angles P-C4'-P energy: -35.525 tors. eta vs tors. theta energy: -65.205 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: 3, replica: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -782.916654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.916654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.916654 (E_RNA) where: Base-Base interactions energy: -555.861 where: short stacking energy: -211.655 Base-Backbone interact. energy: -0.483 local terms energy: -226.572891 where: bonds (distance) C4'-P energy: -49.228 bonds (distance) P-C4' energy: -44.479 flat angles C4'-P-C4' energy: -39.732 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -58.351 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: 4, replica: 4 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -688.103555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.103555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.103555 (E_RNA) where: Base-Base interactions energy: -470.080 where: short stacking energy: -195.593 Base-Backbone interact. energy: -1.304 local terms energy: -216.718843 where: bonds (distance) C4'-P energy: -43.647 bonds (distance) P-C4' energy: -39.620 flat angles C4'-P-C4' energy: -48.796 flat angles P-C4'-P energy: -31.963 tors. eta vs tors. theta energy: -52.692 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: 9 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -667.200490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.200490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.200490 (E_RNA) where: Base-Base interactions energy: -453.585 where: short stacking energy: -181.202 Base-Backbone interact. energy: 0.015 local terms energy: -213.630805 where: bonds (distance) C4'-P energy: -44.867 bonds (distance) P-C4' energy: -39.943 flat angles C4'-P-C4' energy: -44.740 flat angles P-C4'-P energy: -34.802 tors. eta vs tors. theta energy: -49.279 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: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -607.316917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.316917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.316917 (E_RNA) where: Base-Base interactions energy: -393.184 where: short stacking energy: -176.395 Base-Backbone interact. energy: -1.152 local terms energy: -212.980688 where: bonds (distance) C4'-P energy: -39.212 bonds (distance) P-C4' energy: -48.574 flat angles C4'-P-C4' energy: -41.085 flat angles P-C4'-P energy: -28.167 tors. eta vs tors. theta energy: -55.942 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: 7, replica: 5 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -491.972540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.972540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.972540 (E_RNA) where: Base-Base interactions energy: -314.122 where: short stacking energy: -144.383 Base-Backbone interact. energy: -0.857 local terms energy: -176.993194 where: bonds (distance) C4'-P energy: -43.694 bonds (distance) P-C4' energy: -36.077 flat angles C4'-P-C4' energy: -37.858 flat angles P-C4'-P energy: -28.897 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: 8, replica: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -330.094917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.094917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.094917 (E_RNA) where: Base-Base interactions energy: -166.757 where: short stacking energy: -93.786 Base-Backbone interact. energy: -1.790 local terms energy: -161.547539 where: bonds (distance) C4'-P energy: -44.079 bonds (distance) P-C4' energy: -46.017 flat angles C4'-P-C4' energy: -30.939 flat angles P-C4'-P energy: -17.510 tors. eta vs tors. theta energy: -23.004 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: 9, replica: 7 ===================================== Write number: 428 Temperature: 1.300000 Total energy: -302.888011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.888011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.888011 (E_RNA) where: Base-Base interactions energy: -169.374 where: short stacking energy: -90.699 Base-Backbone interact. energy: 1.421 local terms energy: -134.934291 where: bonds (distance) C4'-P energy: -37.086 bonds (distance) P-C4' energy: -41.811 flat angles C4'-P-C4' energy: -32.884 flat angles P-C4'-P energy: -21.062 tors. eta vs tors. theta energy: -2.092 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: 428 Temperature: 1.350000 Total energy: -284.761470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.761470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.761470 (E_RNA) where: Base-Base interactions energy: -132.378 where: short stacking energy: -79.464 Base-Backbone interact. energy: -1.167 local terms energy: -151.216878 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -38.271 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -16.823 tors. eta vs tors. theta energy: -16.468 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: 1, replica: 6 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -826.074789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.074789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.074789 (E_RNA) where: Base-Base interactions energy: -574.710 where: short stacking energy: -265.703 Base-Backbone interact. energy: -0.288 local terms energy: -251.076622 where: bonds (distance) C4'-P energy: -40.956 bonds (distance) P-C4' energy: -48.026 flat angles C4'-P-C4' energy: -50.592 flat angles P-C4'-P energy: -33.983 tors. eta vs tors. theta energy: -77.520 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -776.868542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.868542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.868542 (E_RNA) where: Base-Base interactions energy: -548.906 where: short stacking energy: -225.518 Base-Backbone interact. energy: 0.161 local terms energy: -228.123973 where: bonds (distance) C4'-P energy: -40.514 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -47.851 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -64.355 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: 3, replica: 2 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -743.983014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.983014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.983014 (E_RNA) where: Base-Base interactions energy: -503.553 where: short stacking energy: -211.966 Base-Backbone interact. energy: -0.334 local terms energy: -240.095249 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -49.604 flat angles C4'-P-C4' energy: -51.050 flat angles P-C4'-P energy: -30.009 tors. eta vs tors. theta energy: -65.411 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: 4, replica: 9 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -646.875953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.875953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.875953 (E_RNA) where: Base-Base interactions energy: -448.175 where: short stacking energy: -180.674 Base-Backbone interact. energy: 1.652 local terms energy: -200.353531 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -43.055 flat angles C4'-P-C4' energy: -42.987 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -40.535 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: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -694.838358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.838358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.838358 (E_RNA) where: Base-Base interactions energy: -460.500 where: short stacking energy: -209.326 Base-Backbone interact. energy: -0.608 local terms energy: -233.731103 where: bonds (distance) C4'-P energy: -45.335 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -43.108 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -66.164 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: 10 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -600.441441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.441441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.441441 (E_RNA) where: Base-Base interactions energy: -404.147 where: short stacking energy: -174.366 Base-Backbone interact. energy: -0.800 local terms energy: -195.494084 where: bonds (distance) C4'-P energy: -33.716 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -53.238 flat angles P-C4'-P energy: -24.212 tors. eta vs tors. theta energy: -44.597 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: 7, replica: 5 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -500.050316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.050316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.050316 (E_RNA) where: Base-Base interactions energy: -327.573 where: short stacking energy: -151.281 Base-Backbone interact. energy: -1.452 local terms energy: -171.025789 where: bonds (distance) C4'-P energy: -34.649 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -38.585 flat angles P-C4'-P energy: -15.816 tors. eta vs tors. theta energy: -36.788 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: 8, replica: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -315.894013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.894013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.894013 (E_RNA) where: Base-Base interactions energy: -150.299 where: short stacking energy: -93.183 Base-Backbone interact. energy: -0.427 local terms energy: -165.168209 where: bonds (distance) C4'-P energy: -48.651 bonds (distance) P-C4' energy: -34.516 flat angles C4'-P-C4' energy: -42.892 flat angles P-C4'-P energy: -29.554 tors. eta vs tors. theta energy: -9.555 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: 9, replica: 7 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -347.011543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.011543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.011543 (E_RNA) where: Base-Base interactions energy: -187.145 where: short stacking energy: -89.144 Base-Backbone interact. energy: -1.179 local terms energy: -158.687957 where: bonds (distance) C4'-P energy: -41.844 bonds (distance) P-C4' energy: -43.700 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -25.082 tors. eta vs tors. theta energy: -7.560 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: 8 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -269.953901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.953901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.953901 (E_RNA) where: Base-Base interactions energy: -121.959 where: short stacking energy: -60.093 Base-Backbone interact. energy: -0.651 local terms energy: -147.343680 where: bonds (distance) C4'-P energy: -40.711 bonds (distance) P-C4' energy: -47.909 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -27.075 tors. eta vs tors. theta energy: -0.556 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: 6 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -821.800844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.800844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.800844 (E_RNA) where: Base-Base interactions energy: -565.326 where: short stacking energy: -250.011 Base-Backbone interact. energy: -0.412 local terms energy: -256.062623 where: bonds (distance) C4'-P energy: -41.095 bonds (distance) P-C4' energy: -50.948 flat angles C4'-P-C4' energy: -51.232 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -78.660 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: 2, replica: 3 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -802.100618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -802.100618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -802.100618 (E_RNA) where: Base-Base interactions energy: -568.766 where: short stacking energy: -218.773 Base-Backbone interact. energy: -0.979 local terms energy: -232.355971 where: bonds (distance) C4'-P energy: -41.831 bonds (distance) P-C4' energy: -41.058 flat angles C4'-P-C4' energy: -45.378 flat angles P-C4'-P energy: -39.157 tors. eta vs tors. theta energy: -64.932 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: 3, replica: 2 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -737.964320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.964320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.964320 (E_RNA) where: Base-Base interactions energy: -509.625 where: short stacking energy: -220.405 Base-Backbone interact. energy: -1.150 local terms energy: -227.188635 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -41.490 flat angles C4'-P-C4' energy: -49.723 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -64.263 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -683.161629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.161629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.161629 (E_RNA) where: Base-Base interactions energy: -462.213 where: short stacking energy: -195.921 Base-Backbone interact. energy: -1.138 local terms energy: -219.809738 where: bonds (distance) C4'-P energy: -45.504 bonds (distance) P-C4' energy: -44.326 flat angles C4'-P-C4' energy: -46.556 flat angles P-C4'-P energy: -31.120 tors. eta vs tors. theta energy: -52.304 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: 5, replica: 4 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -686.236547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.236547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.236547 (E_RNA) where: Base-Base interactions energy: -466.550 where: short stacking energy: -195.922 Base-Backbone interact. energy: 1.040 local terms energy: -220.726410 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -44.446 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -28.012 tors. eta vs tors. theta energy: -65.273 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: 10 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -622.519206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.519206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.519206 (E_RNA) where: Base-Base interactions energy: -415.393 where: short stacking energy: -200.413 Base-Backbone interact. energy: -1.320 local terms energy: -205.805847 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -37.378 flat angles P-C4'-P energy: -30.461 tors. eta vs tors. theta energy: -53.096 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: 5 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -474.096964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.096964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.096964 (E_RNA) where: Base-Base interactions energy: -294.951 where: short stacking energy: -140.330 Base-Backbone interact. energy: 1.439 local terms energy: -180.584722 where: bonds (distance) C4'-P energy: -38.574 bonds (distance) P-C4' energy: -40.796 flat angles C4'-P-C4' energy: -42.445 flat angles P-C4'-P energy: -28.245 tors. eta vs tors. theta energy: -30.525 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: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -334.563555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.563555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.563555 (E_RNA) where: Base-Base interactions energy: -163.137 where: short stacking energy: -104.564 Base-Backbone interact. energy: -3.018 local terms energy: -168.408585 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -40.689 flat angles C4'-P-C4' energy: -35.550 flat angles P-C4'-P energy: -30.872 tors. eta vs tors. theta energy: -22.863 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: 7 ===================================== Write number: 430 Temperature: 1.300000 Total energy: -330.079668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.079668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.079668 (E_RNA) where: Base-Base interactions energy: -194.166 where: short stacking energy: -100.231 Base-Backbone interact. energy: -1.817 local terms energy: -134.096277 where: bonds (distance) C4'-P energy: -38.355 bonds (distance) P-C4' energy: -34.658 flat angles C4'-P-C4' energy: -33.012 flat angles P-C4'-P energy: -17.259 tors. eta vs tors. theta energy: -10.813 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: 430 Temperature: 1.350000 Total energy: -255.039886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.039886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.039886 (E_RNA) where: Base-Base interactions energy: -118.246 where: short stacking energy: -73.592 Base-Backbone interact. energy: 0.928 local terms energy: -137.721338 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -43.146 flat angles C4'-P-C4' energy: -38.210 flat angles P-C4'-P energy: -19.401 tors. eta vs tors. theta energy: -1.463 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: 1, replica: 6 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -812.600588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.600588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.600588 (E_RNA) where: Base-Base interactions energy: -551.623 where: short stacking energy: -244.137 Base-Backbone interact. energy: -0.501 local terms energy: -260.475905 where: bonds (distance) C4'-P energy: -44.522 bonds (distance) P-C4' energy: -49.698 flat angles C4'-P-C4' energy: -52.069 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -77.249 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: 2, replica: 3 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -784.345622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.345622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.345622 (E_RNA) where: Base-Base interactions energy: -549.249 where: short stacking energy: -222.550 Base-Backbone interact. energy: -1.699 local terms energy: -233.397597 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -41.479 flat angles C4'-P-C4' energy: -52.712 flat angles P-C4'-P energy: -29.314 tors. eta vs tors. theta energy: -71.253 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: 2 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -756.619592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.619592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.619592 (E_RNA) where: Base-Base interactions energy: -519.586 where: short stacking energy: -228.794 Base-Backbone interact. energy: -0.241 local terms energy: -236.792427 where: bonds (distance) C4'-P energy: -36.837 bonds (distance) P-C4' energy: -46.411 flat angles C4'-P-C4' energy: -51.323 flat angles P-C4'-P energy: -36.880 tors. eta vs tors. theta energy: -65.341 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: 4, replica: 4 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -691.214477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.214477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.214477 (E_RNA) where: Base-Base interactions energy: -474.010 where: short stacking energy: -211.099 Base-Backbone interact. energy: -0.133 local terms energy: -217.071026 where: bonds (distance) C4'-P energy: -41.993 bonds (distance) P-C4' energy: -37.948 flat angles C4'-P-C4' energy: -46.269 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -59.473 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: 5, replica: 9 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -661.247373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.247373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.247373 (E_RNA) where: Base-Base interactions energy: -446.589 where: short stacking energy: -199.577 Base-Backbone interact. energy: -0.184 local terms energy: -214.473415 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -39.794 flat angles C4'-P-C4' energy: -43.501 flat angles P-C4'-P energy: -35.954 tors. eta vs tors. theta energy: -50.349 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: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -623.552758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.552758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.552758 (E_RNA) where: Base-Base interactions energy: -420.635 where: short stacking energy: -189.667 Base-Backbone interact. energy: -1.997 local terms energy: -200.921191 where: bonds (distance) C4'-P energy: -40.811 bonds (distance) P-C4' energy: -39.252 flat angles C4'-P-C4' energy: -48.877 flat angles P-C4'-P energy: -25.336 tors. eta vs tors. theta energy: -46.646 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: 7, replica: 5 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -477.005083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.005083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.005083 (E_RNA) where: Base-Base interactions energy: -286.811 where: short stacking energy: -119.085 Base-Backbone interact. energy: 0.939 local terms energy: -191.132679 where: bonds (distance) C4'-P energy: -39.022 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -39.061 flat angles P-C4'-P energy: -33.846 tors. eta vs tors. theta energy: -31.946 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: 8, replica: 7 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -324.666753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.666753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.666753 (E_RNA) where: Base-Base interactions energy: -170.885 where: short stacking energy: -86.006 Base-Backbone interact. energy: 0.076 local terms energy: -153.857646 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -40.406 flat angles C4'-P-C4' energy: -35.546 flat angles P-C4'-P energy: -25.464 tors. eta vs tors. theta energy: -9.136 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: 9, replica: 1 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -279.565161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.565161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.565161 (E_RNA) where: Base-Base interactions energy: -134.637 where: short stacking energy: -66.724 Base-Backbone interact. energy: -1.282 local terms energy: -143.646470 where: bonds (distance) C4'-P energy: -35.650 bonds (distance) P-C4' energy: -41.654 flat angles C4'-P-C4' energy: -38.172 flat angles P-C4'-P energy: -28.027 tors. eta vs tors. theta energy: -0.144 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: 10, replica: 8 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -250.811988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.811988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.811988 (E_RNA) where: Base-Base interactions energy: -124.779 where: short stacking energy: -73.191 Base-Backbone interact. energy: -0.838 local terms energy: -125.194289 where: bonds (distance) C4'-P energy: -35.306 bonds (distance) P-C4' energy: -42.022 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -14.547 tors. eta vs tors. theta energy: -1.243 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: 1, replica: 6 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -833.553355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -833.553355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -833.553355 (E_RNA) where: Base-Base interactions energy: -579.258 where: short stacking energy: -266.267 Base-Backbone interact. energy: 0.246 local terms energy: -254.541186 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -41.831 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -38.884 tors. eta vs tors. theta energy: -79.688 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: 2, replica: 3 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -780.688836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.688836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.688836 (E_RNA) where: Base-Base interactions energy: -548.223 where: short stacking energy: -223.497 Base-Backbone interact. energy: -0.879 local terms energy: -231.586423 where: bonds (distance) C4'-P energy: -40.843 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -50.397 flat angles P-C4'-P energy: -33.408 tors. eta vs tors. theta energy: -62.402 Dist. restrs. and SS energy: 0.000 (S_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: 432 Temperature: 1.000000 Total energy: -729.022197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.022197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.022197 (E_RNA) where: Base-Base interactions energy: -484.188 where: short stacking energy: -225.302 Base-Backbone interact. energy: 0.205 local terms energy: -245.039620 where: bonds (distance) C4'-P energy: -44.992 bonds (distance) P-C4' energy: -48.521 flat angles C4'-P-C4' energy: -55.297 flat angles P-C4'-P energy: -33.241 tors. eta vs tors. theta energy: -62.989 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: 4, replica: 2 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -723.098645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.098645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.098645 (E_RNA) where: Base-Base interactions energy: -500.402 where: short stacking energy: -218.478 Base-Backbone interact. energy: -0.582 local terms energy: -222.113749 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -42.808 flat angles C4'-P-C4' energy: -49.054 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -57.130 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: 5, replica: 9 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -661.239676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.239676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.239676 (E_RNA) where: Base-Base interactions energy: -470.457 where: short stacking energy: -182.906 Base-Backbone interact. energy: 0.207 local terms energy: -190.989532 where: bonds (distance) C4'-P energy: -46.597 bonds (distance) P-C4' energy: -27.566 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -28.006 tors. eta vs tors. theta energy: -38.939 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: 10 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -607.704402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.704402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.704402 (E_RNA) where: Base-Base interactions energy: -408.774 where: short stacking energy: -187.851 Base-Backbone interact. energy: 0.623 local terms energy: -199.553297 where: bonds (distance) C4'-P energy: -32.017 bonds (distance) P-C4' energy: -39.239 flat angles C4'-P-C4' energy: -43.898 flat angles P-C4'-P energy: -26.765 tors. eta vs tors. theta energy: -57.635 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: 7, replica: 5 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -488.750594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.750594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.750594 (E_RNA) where: Base-Base interactions energy: -305.703 where: short stacking energy: -129.841 Base-Backbone interact. energy: -1.156 local terms energy: -181.891697 where: bonds (distance) C4'-P energy: -37.795 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -30.227 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: 8, replica: 7 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -339.402224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.402224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.402224 (E_RNA) where: Base-Base interactions energy: -186.201 where: short stacking energy: -98.797 Base-Backbone interact. energy: -0.054 local terms energy: -153.147220 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -35.600 flat angles C4'-P-C4' energy: -44.333 flat angles P-C4'-P energy: -19.482 tors. eta vs tors. theta energy: -14.492 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: 8 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -272.046009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.046009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.046009 (E_RNA) where: Base-Base interactions energy: -125.102 where: short stacking energy: -74.948 Base-Backbone interact. energy: 2.820 local terms energy: -149.764015 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -39.587 flat angles C4'-P-C4' energy: -46.058 flat angles P-C4'-P energy: -28.504 tors. eta vs tors. theta energy: -2.653 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: 10, replica: 1 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -254.275456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.275456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.275456 (E_RNA) where: Base-Base interactions energy: -109.919 where: short stacking energy: -62.301 Base-Backbone interact. energy: 3.607 local terms energy: -147.964377 where: bonds (distance) C4'-P energy: -39.447 bonds (distance) P-C4' energy: -45.365 flat angles C4'-P-C4' energy: -34.136 flat angles P-C4'-P energy: -33.483 tors. eta vs tors. theta energy: 4.467 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: 1, replica: 6 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -837.129986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -837.129986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -837.129986 (E_RNA) where: Base-Base interactions energy: -582.118 where: short stacking energy: -253.103 Base-Backbone interact. energy: -0.267 local terms energy: -254.744994 where: bonds (distance) C4'-P energy: -43.735 bonds (distance) P-C4' energy: -46.346 flat angles C4'-P-C4' energy: -57.205 flat angles P-C4'-P energy: -27.767 tors. eta vs tors. theta energy: -79.693 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: 2, replica: 4 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -753.530325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.530325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.530325 (E_RNA) where: Base-Base interactions energy: -511.245 where: short stacking energy: -219.876 Base-Backbone interact. energy: 1.064 local terms energy: -243.349515 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -49.554 flat angles C4'-P-C4' energy: -48.949 flat angles P-C4'-P energy: -38.081 tors. eta vs tors. theta energy: -63.819 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: 3, replica: 3 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -774.005132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.005132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.005132 (E_RNA) where: Base-Base interactions energy: -543.937 where: short stacking energy: -230.804 Base-Backbone interact. energy: 3.070 local terms energy: -233.138593 where: bonds (distance) C4'-P energy: -33.771 bonds (distance) P-C4' energy: -46.490 flat angles C4'-P-C4' energy: -48.698 flat angles P-C4'-P energy: -37.106 tors. eta vs tors. theta energy: -67.072 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: 4, replica: 2 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -716.570220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.570220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.570220 (E_RNA) where: Base-Base interactions energy: -493.306 where: short stacking energy: -215.793 Base-Backbone interact. energy: 0.505 local terms energy: -223.769350 where: bonds (distance) C4'-P energy: -42.358 bonds (distance) P-C4' energy: -39.308 flat angles C4'-P-C4' energy: -45.726 flat angles P-C4'-P energy: -30.133 tors. eta vs tors. theta energy: -66.245 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: 9 ===================================== Write number: 433 Temperature: 1.100000 Total energy: -664.407624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.407624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.407624 (E_RNA) where: Base-Base interactions energy: -457.234 where: short stacking energy: -188.587 Base-Backbone interact. energy: 0.139 local terms energy: -207.312089 where: bonds (distance) C4'-P energy: -38.883 bonds (distance) P-C4' energy: -39.840 flat angles C4'-P-C4' energy: -50.784 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -44.160 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: 6, replica: 10 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -645.728485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.728485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.728485 (E_RNA) where: Base-Base interactions energy: -418.288 where: short stacking energy: -198.450 Base-Backbone interact. energy: -1.362 local terms energy: -226.078716 where: bonds (distance) C4'-P energy: -36.613 bonds (distance) P-C4' energy: -48.412 flat angles C4'-P-C4' energy: -46.853 flat angles P-C4'-P energy: -27.869 tors. eta vs tors. theta energy: -66.331 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: 5 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -533.796635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.796635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.796635 (E_RNA) where: Base-Base interactions energy: -355.218 where: short stacking energy: -170.503 Base-Backbone interact. energy: -0.597 local terms energy: -177.981599 where: bonds (distance) C4'-P energy: -35.832 bonds (distance) P-C4' energy: -43.664 flat angles C4'-P-C4' energy: -33.749 flat angles P-C4'-P energy: -18.737 tors. eta vs tors. theta energy: -46.000 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: 8, replica: 8 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -327.294941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.294941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.294941 (E_RNA) where: Base-Base interactions energy: -184.836 where: short stacking energy: -97.873 Base-Backbone interact. energy: 1.896 local terms energy: -144.354727 where: bonds (distance) C4'-P energy: -40.406 bonds (distance) P-C4' energy: -46.098 flat angles C4'-P-C4' energy: -28.140 flat angles P-C4'-P energy: -26.110 tors. eta vs tors. theta energy: -3.601 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: 7 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -276.991265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.991265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.991265 (E_RNA) where: Base-Base interactions energy: -147.181 where: short stacking energy: -80.108 Base-Backbone interact. energy: -0.443 local terms energy: -129.366834 where: bonds (distance) C4'-P energy: -32.443 bonds (distance) P-C4' energy: -41.628 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -29.428 tors. eta vs tors. theta energy: 3.615 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: 10, replica: 1 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -318.217795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.217795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.217795 (E_RNA) where: Base-Base interactions energy: -185.809 where: short stacking energy: -81.322 Base-Backbone interact. energy: 0.220 local terms energy: -132.629459 where: bonds (distance) C4'-P energy: -25.475 bonds (distance) P-C4' energy: -38.564 flat angles C4'-P-C4' energy: -37.506 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: 0.489 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: 1, replica: 6 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -829.294598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.294598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.294598 (E_RNA) where: Base-Base interactions energy: -552.976 where: short stacking energy: -245.495 Base-Backbone interact. energy: -0.185 local terms energy: -276.133385 where: bonds (distance) C4'-P energy: -51.089 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -55.893 flat angles P-C4'-P energy: -42.260 tors. eta vs tors. theta energy: -75.642 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: 4 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -749.021079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.021079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.021079 (E_RNA) where: Base-Base interactions energy: -512.165 where: short stacking energy: -232.147 Base-Backbone interact. energy: -0.352 local terms energy: -236.504315 where: bonds (distance) C4'-P energy: -38.123 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -51.552 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -69.724 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: 3, replica: 2 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -735.104491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.104491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.104491 (E_RNA) where: Base-Base interactions energy: -489.279 where: short stacking energy: -220.570 Base-Backbone interact. energy: -0.526 local terms energy: -245.300039 where: bonds (distance) C4'-P energy: -43.992 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -57.695 flat angles P-C4'-P energy: -35.500 tors. eta vs tors. theta energy: -62.716 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: 4, replica: 3 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -756.445209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.445209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.445209 (E_RNA) where: Base-Base interactions energy: -527.486 where: short stacking energy: -216.404 Base-Backbone interact. energy: -2.383 local terms energy: -226.575935 where: bonds (distance) C4'-P energy: -41.564 bonds (distance) P-C4' energy: -51.331 flat angles C4'-P-C4' energy: -43.288 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -66.961 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -671.526690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.526690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.526690 (E_RNA) where: Base-Base interactions energy: -455.737 where: short stacking energy: -198.173 Base-Backbone interact. energy: 1.883 local terms energy: -217.672883 where: bonds (distance) C4'-P energy: -47.067 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -29.361 tors. eta vs tors. theta energy: -54.975 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: 434 Temperature: 1.150000 Total energy: -622.092011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.092011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.092011 (E_RNA) where: Base-Base interactions energy: -400.668 where: short stacking energy: -183.833 Base-Backbone interact. energy: -0.457 local terms energy: -220.966815 where: bonds (distance) C4'-P energy: -45.309 bonds (distance) P-C4' energy: -43.918 flat angles C4'-P-C4' energy: -51.605 flat angles P-C4'-P energy: -27.931 tors. eta vs tors. theta energy: -52.205 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: 7, replica: 5 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -510.294977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.294977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.294977 (E_RNA) where: Base-Base interactions energy: -334.612 where: short stacking energy: -141.155 Base-Backbone interact. energy: 0.374 local terms energy: -176.057391 where: bonds (distance) C4'-P energy: -37.136 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -38.519 flat angles P-C4'-P energy: -26.780 tors. eta vs tors. theta energy: -30.916 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: 8, replica: 8 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -331.338086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.338086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.338086 (E_RNA) where: Base-Base interactions energy: -177.691 where: short stacking energy: -83.735 Base-Backbone interact. energy: -1.501 local terms energy: -152.146267 where: bonds (distance) C4'-P energy: -42.401 bonds (distance) P-C4' energy: -45.989 flat angles C4'-P-C4' energy: -34.854 flat angles P-C4'-P energy: -19.813 tors. eta vs tors. theta energy: -9.090 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: 9, replica: 1 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -345.453521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.453521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.453521 (E_RNA) where: Base-Base interactions energy: -212.620 where: short stacking energy: -106.274 Base-Backbone interact. energy: -1.343 local terms energy: -131.490193 where: bonds (distance) C4'-P energy: -39.880 bonds (distance) P-C4' energy: -38.902 flat angles C4'-P-C4' energy: -18.134 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -9.813 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: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -280.650483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.650483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.650483 (E_RNA) where: Base-Base interactions energy: -141.603 where: short stacking energy: -77.948 Base-Backbone interact. energy: -0.710 local terms energy: -138.337539 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -37.566 flat angles C4'-P-C4' energy: -35.500 flat angles P-C4'-P energy: -15.717 tors. eta vs tors. theta energy: -7.383 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: 6 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -821.077091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.077091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.077091 (E_RNA) where: Base-Base interactions energy: -570.379 where: short stacking energy: -254.777 Base-Backbone interact. energy: -0.156 local terms energy: -250.542731 where: bonds (distance) C4'-P energy: -42.389 bonds (distance) P-C4' energy: -47.254 flat angles C4'-P-C4' energy: -53.301 flat angles P-C4'-P energy: -33.325 tors. eta vs tors. theta energy: -74.273 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: 4 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -757.374934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.374934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.374934 (E_RNA) where: Base-Base interactions energy: -518.011 where: short stacking energy: -217.618 Base-Backbone interact. energy: -1.048 local terms energy: -238.316702 where: bonds (distance) C4'-P energy: -44.401 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -49.336 flat angles P-C4'-P energy: -33.096 tors. eta vs tors. theta energy: -67.587 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: 3, replica: 2 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -752.513933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.513933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.513933 (E_RNA) where: Base-Base interactions energy: -513.822 where: short stacking energy: -238.606 Base-Backbone interact. energy: -0.588 local terms energy: -238.103850 where: bonds (distance) C4'-P energy: -45.736 bonds (distance) P-C4' energy: -40.733 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -32.339 tors. eta vs tors. theta energy: -68.368 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: 435 Temperature: 1.050000 Total energy: -755.572282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.572282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.572282 (E_RNA) where: Base-Base interactions energy: -522.267 where: short stacking energy: -211.829 Base-Backbone interact. energy: -0.568 local terms energy: -232.736697 where: bonds (distance) C4'-P energy: -38.995 bonds (distance) P-C4' energy: -47.328 flat angles C4'-P-C4' energy: -50.274 flat angles P-C4'-P energy: -31.151 tors. eta vs tors. theta energy: -64.989 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -671.378419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.378419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.378419 (E_RNA) where: Base-Base interactions energy: -462.350 where: short stacking energy: -207.008 Base-Backbone interact. energy: -1.081 local terms energy: -207.947703 where: bonds (distance) C4'-P energy: -33.487 bonds (distance) P-C4' energy: -42.567 flat angles C4'-P-C4' energy: -50.178 flat angles P-C4'-P energy: -29.142 tors. eta vs tors. theta energy: -52.574 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: 6, replica: 10 ===================================== Write number: 435 Temperature: 1.150000 Total energy: -664.928065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.928065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.928065 (E_RNA) where: Base-Base interactions energy: -464.403 where: short stacking energy: -196.915 Base-Backbone interact. energy: -0.945 local terms energy: -199.579806 where: bonds (distance) C4'-P energy: -44.227 bonds (distance) P-C4' energy: -33.697 flat angles C4'-P-C4' energy: -42.550 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -53.918 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: 7, replica: 5 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -510.228390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.228390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.228390 (E_RNA) where: Base-Base interactions energy: -332.476 where: short stacking energy: -157.538 Base-Backbone interact. energy: -0.997 local terms energy: -176.756191 where: bonds (distance) C4'-P energy: -44.053 bonds (distance) P-C4' energy: -31.316 flat angles C4'-P-C4' energy: -39.395 flat angles P-C4'-P energy: -29.470 tors. eta vs tors. theta energy: -32.522 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: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -372.520227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.520227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.520227 (E_RNA) where: Base-Base interactions energy: -217.388 where: short stacking energy: -104.309 Base-Backbone interact. energy: 1.315 local terms energy: -156.447420 where: bonds (distance) C4'-P energy: -33.249 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -40.912 flat angles P-C4'-P energy: -29.072 tors. eta vs tors. theta energy: -12.715 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: 8 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -332.528704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.528704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.528704 (E_RNA) where: Base-Base interactions energy: -173.050 where: short stacking energy: -84.716 Base-Backbone interact. energy: -1.132 local terms energy: -158.346200 where: bonds (distance) C4'-P energy: -34.689 bonds (distance) P-C4' energy: -43.958 flat angles C4'-P-C4' energy: -35.843 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -17.476 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: 435 Temperature: 1.350000 Total energy: -271.048883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.048883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.048883 (E_RNA) where: Base-Base interactions energy: -137.460 where: short stacking energy: -69.853 Base-Backbone interact. energy: 0.072 local terms energy: -133.660795 where: bonds (distance) C4'-P energy: -44.473 bonds (distance) P-C4' energy: -29.775 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -26.831 tors. eta vs tors. theta energy: 3.544 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: 1, replica: 6 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -838.123147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -838.123147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -838.123147 (E_RNA) where: Base-Base interactions energy: -578.873 where: short stacking energy: -248.072 Base-Backbone interact. energy: -0.875 local terms energy: -258.374970 where: bonds (distance) C4'-P energy: -38.977 bonds (distance) P-C4' energy: -45.635 flat angles C4'-P-C4' energy: -56.992 flat angles P-C4'-P energy: -40.567 tors. eta vs tors. theta energy: -76.205 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: 2, replica: 4 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -754.974971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.974971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.974971 (E_RNA) where: Base-Base interactions energy: -513.492 where: short stacking energy: -228.133 Base-Backbone interact. energy: -1.370 local terms energy: -240.113804 where: bonds (distance) C4'-P energy: -45.622 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -50.230 flat angles P-C4'-P energy: -34.524 tors. eta vs tors. theta energy: -67.162 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: 3, replica: 3 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -760.081839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.081839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.081839 (E_RNA) where: Base-Base interactions energy: -534.920 where: short stacking energy: -212.380 Base-Backbone interact. energy: -1.702 local terms energy: -223.460005 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -47.849 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -64.005 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: 2 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -725.950405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.950405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.950405 (E_RNA) where: Base-Base interactions energy: -502.524 where: short stacking energy: -211.697 Base-Backbone interact. energy: -0.740 local terms energy: -222.686699 where: bonds (distance) C4'-P energy: -38.171 bonds (distance) P-C4' energy: -43.991 flat angles C4'-P-C4' energy: -49.549 flat angles P-C4'-P energy: -30.402 tors. eta vs tors. theta energy: -60.574 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: 10 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -683.608554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.608554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.608554 (E_RNA) where: Base-Base interactions energy: -471.214 where: short stacking energy: -207.759 Base-Backbone interact. energy: -0.876 local terms energy: -211.519356 where: bonds (distance) C4'-P energy: -45.470 bonds (distance) P-C4' energy: -34.321 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -26.965 tors. eta vs tors. theta energy: -54.286 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: 6, replica: 9 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -634.804089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.804089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.804089 (E_RNA) where: Base-Base interactions energy: -424.345 where: short stacking energy: -188.824 Base-Backbone interact. energy: -1.288 local terms energy: -209.171667 where: bonds (distance) C4'-P energy: -41.828 bonds (distance) P-C4' energy: -39.446 flat angles C4'-P-C4' energy: -50.266 flat angles P-C4'-P energy: -24.781 tors. eta vs tors. theta energy: -52.850 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: 5 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -526.741659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.741659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.741659 (E_RNA) where: Base-Base interactions energy: -324.721 where: short stacking energy: -136.097 Base-Backbone interact. energy: -1.246 local terms energy: -200.774547 where: bonds (distance) C4'-P energy: -44.802 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -52.793 flat angles P-C4'-P energy: -33.816 tors. eta vs tors. theta energy: -24.722 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: 1 ===================================== Write number: 436 Temperature: 1.250000 Total energy: -381.750703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.750703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.750703 (E_RNA) where: Base-Base interactions energy: -211.914 where: short stacking energy: -97.120 Base-Backbone interact. energy: -1.034 local terms energy: -168.801958 where: bonds (distance) C4'-P energy: -40.604 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -47.036 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -12.996 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: 8 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -362.497088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.497088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.497088 (E_RNA) where: Base-Base interactions energy: -197.149 where: short stacking energy: -107.962 Base-Backbone interact. energy: -0.187 local terms energy: -165.160659 where: bonds (distance) C4'-P energy: -36.045 bonds (distance) P-C4' energy: -37.766 flat angles C4'-P-C4' energy: -44.661 flat angles P-C4'-P energy: -23.107 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: 10, replica: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -226.450882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.450882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.450882 (E_RNA) where: Base-Base interactions energy: -93.371 where: short stacking energy: -75.357 Base-Backbone interact. energy: -0.606 local terms energy: -132.473913 where: bonds (distance) C4'-P energy: -27.105 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -33.866 flat angles P-C4'-P energy: -29.519 tors. eta vs tors. theta energy: 2.441 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: 6 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -842.222861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.222861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.222861 (E_RNA) where: Base-Base interactions energy: -578.720 where: short stacking energy: -250.165 Base-Backbone interact. energy: -0.332 local terms energy: -263.170526 where: bonds (distance) C4'-P energy: -45.468 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -57.960 flat angles P-C4'-P energy: -37.932 tors. eta vs tors. theta energy: -79.820 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: 3 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -786.419542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.419542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.419542 (E_RNA) where: Base-Base interactions energy: -548.753 where: short stacking energy: -221.093 Base-Backbone interact. energy: -0.910 local terms energy: -236.756858 where: bonds (distance) C4'-P energy: -49.833 bonds (distance) P-C4' energy: -38.995 flat angles C4'-P-C4' energy: -45.473 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -68.064 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: 4 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -731.683721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.683721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.683721 (E_RNA) where: Base-Base interactions energy: -501.151 where: short stacking energy: -219.971 Base-Backbone interact. energy: -0.978 local terms energy: -229.555308 where: bonds (distance) C4'-P energy: -38.255 bonds (distance) P-C4' energy: -51.138 flat angles C4'-P-C4' energy: -46.358 flat angles P-C4'-P energy: -27.012 tors. eta vs tors. theta energy: -66.791 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: 2 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -729.142748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.142748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.142748 (E_RNA) where: Base-Base interactions energy: -516.117 where: short stacking energy: -217.502 Base-Backbone interact. energy: -0.279 local terms energy: -212.746124 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -48.971 flat angles P-C4'-P energy: -26.510 tors. eta vs tors. theta energy: -61.110 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: 437 Temperature: 1.100000 Total energy: -720.928835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.928835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.928835 (E_RNA) where: Base-Base interactions energy: -478.865 where: short stacking energy: -209.043 Base-Backbone interact. energy: -0.427 local terms energy: -241.636229 where: bonds (distance) C4'-P energy: -49.267 bonds (distance) P-C4' energy: -40.588 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -34.098 tors. eta vs tors. theta energy: -67.950 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: 9 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -639.757518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.757518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.757518 (E_RNA) where: Base-Base interactions energy: -435.628 where: short stacking energy: -181.204 Base-Backbone interact. energy: -1.250 local terms energy: -202.879214 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -43.071 flat angles C4'-P-C4' energy: -43.739 flat angles P-C4'-P energy: -24.061 tors. eta vs tors. theta energy: -54.411 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: 7, replica: 5 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -498.195110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.195110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.195110 (E_RNA) where: Base-Base interactions energy: -343.485 where: short stacking energy: -147.474 Base-Backbone interact. energy: -0.590 local terms energy: -154.120075 where: bonds (distance) C4'-P energy: -30.431 bonds (distance) P-C4' energy: -38.252 flat angles C4'-P-C4' energy: -30.567 flat angles P-C4'-P energy: -19.835 tors. eta vs tors. theta energy: -35.035 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -389.537031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.537031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.537031 (E_RNA) where: Base-Base interactions energy: -229.060 where: short stacking energy: -107.078 Base-Backbone interact. energy: -0.278 local terms energy: -160.198759 where: bonds (distance) C4'-P energy: -41.969 bonds (distance) P-C4' energy: -39.719 flat angles C4'-P-C4' energy: -38.882 flat angles P-C4'-P energy: -21.571 tors. eta vs tors. theta energy: -18.059 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: 8 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -348.934662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.934662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.934662 (E_RNA) where: Base-Base interactions energy: -190.836 where: short stacking energy: -98.791 Base-Backbone interact. energy: 1.515 local terms energy: -159.613362 where: bonds (distance) C4'-P energy: -39.808 bonds (distance) P-C4' energy: -47.963 flat angles C4'-P-C4' energy: -42.796 flat angles P-C4'-P energy: -14.559 tors. eta vs tors. theta energy: -14.488 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -200.386651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.386651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.386651 (E_RNA) where: Base-Base interactions energy: -78.489 where: short stacking energy: -76.131 Base-Backbone interact. energy: -1.375 local terms energy: -120.522889 where: bonds (distance) C4'-P energy: -25.930 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -41.713 flat angles P-C4'-P energy: -12.944 tors. eta vs tors. theta energy: 2.172 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: 6 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -831.205079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.205079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.205079 (E_RNA) where: Base-Base interactions energy: -582.242 where: short stacking energy: -251.469 Base-Backbone interact. energy: -0.906 local terms energy: -248.056701 where: bonds (distance) C4'-P energy: -45.264 bonds (distance) P-C4' energy: -45.837 flat angles C4'-P-C4' energy: -52.406 flat angles P-C4'-P energy: -30.464 tors. eta vs tors. theta energy: -74.086 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: 2, replica: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -785.384187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.384187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.384187 (E_RNA) where: Base-Base interactions energy: -554.164 where: short stacking energy: -230.999 Base-Backbone interact. energy: -1.283 local terms energy: -229.936772 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -39.353 flat angles C4'-P-C4' energy: -50.989 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -61.740 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: 4 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -726.686551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.686551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.686551 (E_RNA) where: Base-Base interactions energy: -490.311 where: short stacking energy: -225.745 Base-Backbone interact. energy: -1.368 local terms energy: -235.007100 where: bonds (distance) C4'-P energy: -41.160 bonds (distance) P-C4' energy: -40.068 flat angles C4'-P-C4' energy: -53.536 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -69.162 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: 4, replica: 2 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -703.720868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.720868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.720868 (E_RNA) where: Base-Base interactions energy: -490.550 where: short stacking energy: -193.617 Base-Backbone interact. energy: -1.214 local terms energy: -211.956307 where: bonds (distance) C4'-P energy: -36.371 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -31.399 tors. eta vs tors. theta energy: -53.555 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: 10 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -711.745331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.745331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.745331 (E_RNA) where: Base-Base interactions energy: -490.333 where: short stacking energy: -229.170 Base-Backbone interact. energy: -0.164 local terms energy: -221.248284 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -45.801 flat angles C4'-P-C4' energy: -49.558 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -61.681 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: 9 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -653.420295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.420295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.420295 (E_RNA) where: Base-Base interactions energy: -455.650 where: short stacking energy: -191.930 Base-Backbone interact. energy: -1.893 local terms energy: -195.876954 where: bonds (distance) C4'-P energy: -39.651 bonds (distance) P-C4' energy: -35.431 flat angles C4'-P-C4' energy: -42.578 flat angles P-C4'-P energy: -27.635 tors. eta vs tors. theta energy: -50.581 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: 5 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -475.204494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.204494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.204494 (E_RNA) where: Base-Base interactions energy: -292.161 where: short stacking energy: -137.831 Base-Backbone interact. energy: -0.075 local terms energy: -182.968224 where: bonds (distance) C4'-P energy: -37.276 bonds (distance) P-C4' energy: -44.513 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -33.182 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: 8, replica: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -397.918222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.918222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.918222 (E_RNA) where: Base-Base interactions energy: -239.719 where: short stacking energy: -121.304 Base-Backbone interact. energy: -1.325 local terms energy: -156.875197 where: bonds (distance) C4'-P energy: -35.436 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -33.258 flat angles P-C4'-P energy: -29.533 tors. eta vs tors. theta energy: -19.206 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: 9, replica: 8 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -329.493739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.493739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.493739 (E_RNA) where: Base-Base interactions energy: -185.921 where: short stacking energy: -90.579 Base-Backbone interact. energy: -1.204 local terms energy: -142.369200 where: bonds (distance) C4'-P energy: -37.761 bonds (distance) P-C4' energy: -44.664 flat angles C4'-P-C4' energy: -34.404 flat angles P-C4'-P energy: -19.962 tors. eta vs tors. theta energy: -5.578 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: 10, replica: 7 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -198.389587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.389587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.389587 (E_RNA) where: Base-Base interactions energy: -78.617 where: short stacking energy: -49.972 Base-Backbone interact. energy: 1.648 local terms energy: -121.421008 where: bonds (distance) C4'-P energy: -39.809 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -29.195 flat angles P-C4'-P energy: -21.719 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: 1, replica: 6 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -830.835151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.835151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.835151 (E_RNA) where: Base-Base interactions energy: -580.219 where: short stacking energy: -252.351 Base-Backbone interact. energy: -0.145 local terms energy: -250.471643 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -48.686 flat angles C4'-P-C4' energy: -54.229 flat angles P-C4'-P energy: -33.935 tors. eta vs tors. theta energy: -75.845 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: 2, replica: 3 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -797.749134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.749134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.749134 (E_RNA) where: Base-Base interactions energy: -568.348 where: short stacking energy: -235.590 Base-Backbone interact. energy: -0.839 local terms energy: -228.561389 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -49.503 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -67.005 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: 3, replica: 4 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -731.865586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.865586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.865586 (E_RNA) where: Base-Base interactions energy: -507.079 where: short stacking energy: -213.953 Base-Backbone interact. energy: -1.659 local terms energy: -223.127454 where: bonds (distance) C4'-P energy: -44.250 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -44.856 flat angles P-C4'-P energy: -25.830 tors. eta vs tors. theta energy: -63.025 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: 4, replica: 10 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -706.851320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.851320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.851320 (E_RNA) where: Base-Base interactions energy: -491.855 where: short stacking energy: -215.255 Base-Backbone interact. energy: -0.269 local terms energy: -214.727163 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -26.651 tors. eta vs tors. theta energy: -59.136 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: 2 ===================================== Write number: 439 Temperature: 1.100000 Total energy: -704.352689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.352689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.352689 (E_RNA) where: Base-Base interactions energy: -472.420 where: short stacking energy: -213.342 Base-Backbone interact. energy: -0.367 local terms energy: -231.565665 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -46.655 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -62.268 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: 6, replica: 9 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -614.423387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.423387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.423387 (E_RNA) where: Base-Base interactions energy: -417.537 where: short stacking energy: -179.338 Base-Backbone interact. energy: -0.369 local terms energy: -196.517304 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -30.253 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -53.019 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: 7, replica: 5 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -506.544890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.544890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.544890 (E_RNA) where: Base-Base interactions energy: -346.486 where: short stacking energy: -141.401 Base-Backbone interact. energy: -0.306 local terms energy: -159.753123 where: bonds (distance) C4'-P energy: -33.820 bonds (distance) P-C4' energy: -24.813 flat angles C4'-P-C4' energy: -42.205 flat angles P-C4'-P energy: -28.180 tors. eta vs tors. theta energy: -30.735 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: 8 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -363.680354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.680354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.680354 (E_RNA) where: Base-Base interactions energy: -205.784 where: short stacking energy: -109.746 Base-Backbone interact. energy: -1.059 local terms energy: -156.837407 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -42.514 flat angles C4'-P-C4' energy: -29.528 flat angles P-C4'-P energy: -29.912 tors. eta vs tors. theta energy: -10.759 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: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -374.255964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.255964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.255964 (E_RNA) where: Base-Base interactions energy: -209.673 where: short stacking energy: -119.311 Base-Backbone interact. energy: 0.613 local terms energy: -165.195891 where: bonds (distance) C4'-P energy: -29.064 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -34.709 flat angles P-C4'-P energy: -30.320 tors. eta vs tors. theta energy: -25.884 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: 10, replica: 7 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -205.405540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.405540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.405540 (E_RNA) where: Base-Base interactions energy: -66.161 where: short stacking energy: -56.188 Base-Backbone interact. energy: -0.833 local terms energy: -138.411693 where: bonds (distance) C4'-P energy: -29.193 bonds (distance) P-C4' energy: -48.387 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.575 tors. eta vs tors. theta energy: -1.822 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: 1, replica: 6 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -826.943231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.943231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.943231 (E_RNA) where: Base-Base interactions energy: -575.502 where: short stacking energy: -252.894 Base-Backbone interact. energy: -0.269 local terms energy: -251.172499 where: bonds (distance) C4'-P energy: -35.973 bonds (distance) P-C4' energy: -43.584 flat angles C4'-P-C4' energy: -54.652 flat angles P-C4'-P energy: -40.698 tors. eta vs tors. theta energy: -76.266 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: 3 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -794.255763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.255763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.255763 (E_RNA) where: Base-Base interactions energy: -549.378 where: short stacking energy: -228.518 Base-Backbone interact. energy: -0.486 local terms energy: -244.392096 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -52.392 flat angles P-C4'-P energy: -28.900 tors. eta vs tors. theta energy: -65.104 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: 4 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -731.346888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.346888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.346888 (E_RNA) where: Base-Base interactions energy: -504.909 where: short stacking energy: -225.175 Base-Backbone interact. energy: -0.793 local terms energy: -225.645127 where: bonds (distance) C4'-P energy: -45.921 bonds (distance) P-C4' energy: -40.215 flat angles C4'-P-C4' energy: -44.130 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -63.689 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: 440 Temperature: 1.050000 Total energy: -712.860892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.860892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.860892 (E_RNA) where: Base-Base interactions energy: -493.730 where: short stacking energy: -216.286 Base-Backbone interact. energy: -0.352 local terms energy: -218.778829 where: bonds (distance) C4'-P energy: -47.258 bonds (distance) P-C4' energy: -35.941 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -58.519 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: 5, replica: 2 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -711.640545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.640545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.640545 (E_RNA) where: Base-Base interactions energy: -475.505 where: short stacking energy: -220.373 Base-Backbone interact. energy: -0.376 local terms energy: -235.759126 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -47.355 flat angles C4'-P-C4' energy: -47.808 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -62.425 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: 6, replica: 9 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -620.103201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.103201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.103201 (E_RNA) where: Base-Base interactions energy: -430.124 where: short stacking energy: -182.370 Base-Backbone interact. energy: 1.106 local terms energy: -191.085270 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -45.662 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -28.420 tors. eta vs tors. theta energy: -40.034 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: 5 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -497.478044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.478044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.478044 (E_RNA) where: Base-Base interactions energy: -335.429 where: short stacking energy: -150.095 Base-Backbone interact. energy: 1.682 local terms energy: -163.731828 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -34.925 flat angles C4'-P-C4' energy: -46.964 flat angles P-C4'-P energy: -22.276 tors. eta vs tors. theta energy: -26.645 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: 8, replica: 8 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -364.763642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.763642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.763642 (E_RNA) where: Base-Base interactions energy: -207.810 where: short stacking energy: -102.466 Base-Backbone interact. energy: -0.185 local terms energy: -156.769036 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -47.264 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -8.653 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: 440 Temperature: 1.300000 Total energy: -370.632452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.632452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.632452 (E_RNA) where: Base-Base interactions energy: -206.925 where: short stacking energy: -102.109 Base-Backbone interact. energy: 1.451 local terms energy: -165.158173 where: bonds (distance) C4'-P energy: -41.814 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -34.170 tors. eta vs tors. theta energy: -10.062 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: 7 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -225.292925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.292925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.292925 (E_RNA) where: Base-Base interactions energy: -96.183 where: short stacking energy: -72.178 Base-Backbone interact. energy: 0.888 local terms energy: -129.998095 where: bonds (distance) C4'-P energy: -23.892 bonds (distance) P-C4' energy: -41.352 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -22.757 tors. eta vs tors. theta energy: -6.611 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: 6 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -815.045460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.045460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.045460 (E_RNA) where: Base-Base interactions energy: -563.703 where: short stacking energy: -249.554 Base-Backbone interact. energy: -0.468 local terms energy: -250.874165 where: bonds (distance) C4'-P energy: -47.723 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -52.553 flat angles P-C4'-P energy: -27.166 tors. eta vs tors. theta energy: -75.195 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: 2, replica: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -787.096149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.096149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.096149 (E_RNA) where: Base-Base interactions energy: -553.075 where: short stacking energy: -226.066 Base-Backbone interact. energy: -0.739 local terms energy: -233.282967 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -45.864 flat angles P-C4'-P energy: -31.326 tors. eta vs tors. theta energy: -68.917 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: 3, replica: 4 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -733.886851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.886851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.886851 (E_RNA) where: Base-Base interactions energy: -497.034 where: short stacking energy: -206.634 Base-Backbone interact. energy: -0.745 local terms energy: -236.107689 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -36.179 tors. eta vs tors. theta energy: -64.248 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: 10 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -706.018228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.018228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.018228 (E_RNA) where: Base-Base interactions energy: -482.633 where: short stacking energy: -205.071 Base-Backbone interact. energy: 0.968 local terms energy: -224.352671 where: bonds (distance) C4'-P energy: -46.163 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -52.292 flat angles P-C4'-P energy: -30.606 tors. eta vs tors. theta energy: -62.755 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: 5, replica: 2 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -707.707010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.707010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.707010 (E_RNA) where: Base-Base interactions energy: -480.308 where: short stacking energy: -209.445 Base-Backbone interact. energy: 0.633 local terms energy: -228.032581 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -39.377 flat angles C4'-P-C4' energy: -50.699 flat angles P-C4'-P energy: -32.600 tors. eta vs tors. theta energy: -64.006 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: 6, replica: 9 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -630.744630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.744630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.744630 (E_RNA) where: Base-Base interactions energy: -431.182 where: short stacking energy: -180.489 Base-Backbone interact. energy: -0.386 local terms energy: -199.176180 where: bonds (distance) C4'-P energy: -43.174 bonds (distance) P-C4' energy: -32.432 flat angles C4'-P-C4' energy: -46.569 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -45.631 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: 7, replica: 5 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -487.819586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.819586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.819586 (E_RNA) where: Base-Base interactions energy: -314.630 where: short stacking energy: -141.732 Base-Backbone interact. energy: -1.383 local terms energy: -171.806901 where: bonds (distance) C4'-P energy: -38.617 bonds (distance) P-C4' energy: -39.735 flat angles C4'-P-C4' energy: -38.878 flat angles P-C4'-P energy: -23.463 tors. eta vs tors. theta energy: -31.114 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -427.134489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.134489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.134489 (E_RNA) where: Base-Base interactions energy: -266.151 where: short stacking energy: -114.827 Base-Backbone interact. energy: -0.847 local terms energy: -160.135881 where: bonds (distance) C4'-P energy: -28.421 bonds (distance) P-C4' energy: -35.022 flat angles C4'-P-C4' energy: -35.735 flat angles P-C4'-P energy: -31.837 tors. eta vs tors. theta energy: -29.122 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: 8 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -341.552427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.552427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.552427 (E_RNA) where: Base-Base interactions energy: -206.113 where: short stacking energy: -106.920 Base-Backbone interact. energy: -0.646 local terms energy: -134.793449 where: bonds (distance) C4'-P energy: -41.515 bonds (distance) P-C4' energy: -33.551 flat angles C4'-P-C4' energy: -31.958 flat angles P-C4'-P energy: -12.043 tors. eta vs tors. theta energy: -15.726 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: 10, replica: 7 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -223.857848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.857848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.857848 (E_RNA) where: Base-Base interactions energy: -97.578 where: short stacking energy: -90.900 Base-Backbone interact. energy: -0.009 local terms energy: -126.270889 where: bonds (distance) C4'-P energy: -36.731 bonds (distance) P-C4' energy: -30.403 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -20.362 tors. eta vs tors. theta energy: 2.992 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: 1, replica: 6 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -818.288879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -818.288879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -818.288879 (E_RNA) where: Base-Base interactions energy: -560.983 where: short stacking energy: -252.572 Base-Backbone interact. energy: -1.257 local terms energy: -256.049134 where: bonds (distance) C4'-P energy: -45.887 bonds (distance) P-C4' energy: -49.801 flat angles C4'-P-C4' energy: -49.921 flat angles P-C4'-P energy: -30.776 tors. eta vs tors. theta energy: -79.664 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: 2, replica: 3 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -786.099323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.099323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.099323 (E_RNA) where: Base-Base interactions energy: -535.660 where: short stacking energy: -225.826 Base-Backbone interact. energy: -1.320 local terms energy: -249.119469 where: bonds (distance) C4'-P energy: -49.696 bonds (distance) P-C4' energy: -50.932 flat angles C4'-P-C4' energy: -46.363 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -70.532 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: 3, replica: 4 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -712.250393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.250393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.250393 (E_RNA) where: Base-Base interactions energy: -484.491 where: short stacking energy: -197.251 Base-Backbone interact. energy: -0.878 local terms energy: -226.881676 where: bonds (distance) C4'-P energy: -40.692 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -46.097 flat angles P-C4'-P energy: -31.466 tors. eta vs tors. theta energy: -57.422 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: 4, replica: 10 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -717.578331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.578331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.578331 (E_RNA) where: Base-Base interactions energy: -484.472 where: short stacking energy: -207.771 Base-Backbone interact. energy: -0.589 local terms energy: -232.517385 where: bonds (distance) C4'-P energy: -44.098 bonds (distance) P-C4' energy: -41.201 flat angles C4'-P-C4' energy: -53.433 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -63.085 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -704.689908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.689908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.689908 (E_RNA) where: Base-Base interactions energy: -488.164 where: short stacking energy: -200.194 Base-Backbone interact. energy: -0.128 local terms energy: -216.398004 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -49.495 flat angles P-C4'-P energy: -30.925 tors. eta vs tors. theta energy: -54.254 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: 9 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -654.079259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.079259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.079259 (E_RNA) where: Base-Base interactions energy: -449.324 where: short stacking energy: -180.065 Base-Backbone interact. energy: 0.745 local terms energy: -205.500153 where: bonds (distance) C4'-P energy: -41.360 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -37.402 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -50.631 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: 7, replica: 5 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -448.337722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.337722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.337722 (E_RNA) where: Base-Base interactions energy: -273.115 where: short stacking energy: -111.164 Base-Backbone interact. energy: -2.124 local terms energy: -173.098744 where: bonds (distance) C4'-P energy: -43.588 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -37.777 flat angles P-C4'-P energy: -28.501 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: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -419.110875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.110875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.110875 (E_RNA) where: Base-Base interactions energy: -273.711 where: short stacking energy: -110.512 Base-Backbone interact. energy: -0.313 local terms energy: -145.086166 where: bonds (distance) C4'-P energy: -39.775 bonds (distance) P-C4' energy: -30.037 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -15.886 tors. eta vs tors. theta energy: -24.305 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -208.284148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.284148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.284148 (E_RNA) where: Base-Base interactions energy: -83.325 where: short stacking energy: -70.318 Base-Backbone interact. energy: -0.619 local terms energy: -124.339856 where: bonds (distance) C4'-P energy: -32.601 bonds (distance) P-C4' energy: -35.146 flat angles C4'-P-C4' energy: -32.324 flat angles P-C4'-P energy: -26.054 tors. eta vs tors. theta energy: 1.785 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: 10, replica: 8 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -283.188516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.188516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.188516 (E_RNA) where: Base-Base interactions energy: -155.516 where: short stacking energy: -88.925 Base-Backbone interact. energy: -2.982 local terms energy: -124.690597 where: bonds (distance) C4'-P energy: -35.133 bonds (distance) P-C4' energy: -33.877 flat angles C4'-P-C4' energy: -23.403 flat angles P-C4'-P energy: -26.673 tors. eta vs tors. theta energy: -5.605 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: 1, replica: 6 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -816.195324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.195324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.195324 (E_RNA) where: Base-Base interactions energy: -555.426 where: short stacking energy: -239.585 Base-Backbone interact. energy: -1.681 local terms energy: -259.088650 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -50.682 flat angles C4'-P-C4' energy: -53.223 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -78.886 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: 2, replica: 3 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -791.755843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.755843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.755843 (E_RNA) where: Base-Base interactions energy: -559.877 where: short stacking energy: -221.631 Base-Backbone interact. energy: -1.856 local terms energy: -230.022623 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -47.134 flat angles C4'-P-C4' energy: -45.201 flat angles P-C4'-P energy: -28.453 tors. eta vs tors. theta energy: -68.086 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: 443 Temperature: 1.000000 Total energy: -696.175170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.175170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.175170 (E_RNA) where: Base-Base interactions energy: -467.880 where: short stacking energy: -202.762 Base-Backbone interact. energy: -0.364 local terms energy: -227.931009 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -48.601 flat angles C4'-P-C4' energy: -42.012 flat angles P-C4'-P energy: -35.129 tors. eta vs tors. theta energy: -58.908 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: 4, replica: 2 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -736.540370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.540370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.540370 (E_RNA) where: Base-Base interactions energy: -493.370 where: short stacking energy: -207.969 Base-Backbone interact. energy: -0.365 local terms energy: -242.804746 where: bonds (distance) C4'-P energy: -45.102 bonds (distance) P-C4' energy: -50.346 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -65.321 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: 5, replica: 10 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -699.348025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.348025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.348025 (E_RNA) where: Base-Base interactions energy: -485.077 where: short stacking energy: -222.313 Base-Backbone interact. energy: 0.253 local terms energy: -214.523901 where: bonds (distance) C4'-P energy: -39.458 bonds (distance) P-C4' energy: -39.478 flat angles C4'-P-C4' energy: -41.408 flat angles P-C4'-P energy: -28.317 tors. eta vs tors. theta energy: -65.863 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: 6, replica: 9 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -662.230984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.230984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.230984 (E_RNA) where: Base-Base interactions energy: -454.698 where: short stacking energy: -191.446 Base-Backbone interact. energy: 2.542 local terms energy: -210.074076 where: bonds (distance) C4'-P energy: -42.333 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -46.980 flat angles P-C4'-P energy: -28.236 tors. eta vs tors. theta energy: -47.940 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: 5 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -452.348357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.348357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.348357 (E_RNA) where: Base-Base interactions energy: -279.004 where: short stacking energy: -135.794 Base-Backbone interact. energy: -0.669 local terms energy: -172.675392 where: bonds (distance) C4'-P energy: -45.404 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -34.790 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -25.394 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: 1 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -410.966509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.966509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.966509 (E_RNA) where: Base-Base interactions energy: -245.272 where: short stacking energy: -118.408 Base-Backbone interact. energy: -1.265 local terms energy: -164.429271 where: bonds (distance) C4'-P energy: -36.813 bonds (distance) P-C4' energy: -34.026 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -24.558 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: 9, replica: 7 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -214.025394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.025394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.025394 (E_RNA) where: Base-Base interactions energy: -84.242 where: short stacking energy: -66.029 Base-Backbone interact. energy: -0.062 local terms energy: -129.721469 where: bonds (distance) C4'-P energy: -32.867 bonds (distance) P-C4' energy: -39.256 flat angles C4'-P-C4' energy: -28.763 flat angles P-C4'-P energy: -21.150 tors. eta vs tors. theta energy: -7.685 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: 10, replica: 8 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -322.048682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.048682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.048682 (E_RNA) where: Base-Base interactions energy: -180.357 where: short stacking energy: -95.963 Base-Backbone interact. energy: -1.331 local terms energy: -140.361300 where: bonds (distance) C4'-P energy: -33.728 bonds (distance) P-C4' energy: -32.306 flat angles C4'-P-C4' energy: -28.743 flat angles P-C4'-P energy: -28.862 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: 1, replica: 6 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -816.841298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.841298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.841298 (E_RNA) where: Base-Base interactions energy: -555.611 where: short stacking energy: -237.456 Base-Backbone interact. energy: -0.696 local terms energy: -260.534463 where: bonds (distance) C4'-P energy: -49.158 bonds (distance) P-C4' energy: -48.608 flat angles C4'-P-C4' energy: -50.689 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -75.357 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: 2, replica: 3 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -798.242832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.242832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.242832 (E_RNA) where: Base-Base interactions energy: -558.556 where: short stacking energy: -225.044 Base-Backbone interact. energy: -0.972 local terms energy: -238.714700 where: bonds (distance) C4'-P energy: -40.114 bonds (distance) P-C4' energy: -46.104 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -34.210 tors. eta vs tors. theta energy: -69.061 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: 3, replica: 2 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -729.678406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.678406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.678406 (E_RNA) where: Base-Base interactions energy: -486.276 where: short stacking energy: -203.871 Base-Backbone interact. energy: -0.406 local terms energy: -242.996384 where: bonds (distance) C4'-P energy: -48.061 bonds (distance) P-C4' energy: -45.956 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -39.251 tors. eta vs tors. theta energy: -59.371 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: 4 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -699.119314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.119314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.119314 (E_RNA) where: Base-Base interactions energy: -471.627 where: short stacking energy: -194.720 Base-Backbone interact. energy: 0.172 local terms energy: -227.663909 where: bonds (distance) C4'-P energy: -44.886 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -44.320 flat angles P-C4'-P energy: -35.566 tors. eta vs tors. theta energy: -59.498 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: 10 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -692.377635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.377635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.377635 (E_RNA) where: Base-Base interactions energy: -477.456 where: short stacking energy: -212.382 Base-Backbone interact. energy: -0.509 local terms energy: -214.412524 where: bonds (distance) C4'-P energy: -35.721 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -49.043 flat angles P-C4'-P energy: -22.015 tors. eta vs tors. theta energy: -65.446 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: 6, replica: 9 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -627.955106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.955106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.955106 (E_RNA) where: Base-Base interactions energy: -422.548 where: short stacking energy: -165.824 Base-Backbone interact. energy: 3.106 local terms energy: -208.513458 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -46.609 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -44.278 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: 7, replica: 1 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -432.606549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.606549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.606549 (E_RNA) where: Base-Base interactions energy: -257.770 where: short stacking energy: -128.046 Base-Backbone interact. energy: -1.642 local terms energy: -173.194660 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -36.460 flat angles C4'-P-C4' energy: -42.477 flat angles P-C4'-P energy: -24.636 tors. eta vs tors. theta energy: -30.571 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: 5 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -452.792868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.792868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.792868 (E_RNA) where: Base-Base interactions energy: -278.299 where: short stacking energy: -123.905 Base-Backbone interact. energy: -0.737 local terms energy: -173.757049 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -42.312 flat angles C4'-P-C4' energy: -39.701 flat angles P-C4'-P energy: -29.056 tors. eta vs tors. theta energy: -23.455 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: 9, replica: 8 ===================================== Write number: 444 Temperature: 1.300000 Total energy: -273.706279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.706279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.706279 (E_RNA) where: Base-Base interactions energy: -134.362 where: short stacking energy: -76.233 Base-Backbone interact. energy: -1.136 local terms energy: -138.208112 where: bonds (distance) C4'-P energy: -44.362 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -28.112 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -0.706 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: 10, replica: 7 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -191.732433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.732433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.732433 (E_RNA) where: Base-Base interactions energy: -65.893 where: short stacking energy: -53.312 Base-Backbone interact. energy: 1.887 local terms energy: -127.726038 where: bonds (distance) C4'-P energy: -31.994 bonds (distance) P-C4' energy: -38.778 flat angles C4'-P-C4' energy: -33.807 flat angles P-C4'-P energy: -23.775 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: 6 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -832.900944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.900944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.900944 (E_RNA) where: Base-Base interactions energy: -572.734 where: short stacking energy: -252.896 Base-Backbone interact. energy: -0.224 local terms energy: -259.942618 where: bonds (distance) C4'-P energy: -43.088 bonds (distance) P-C4' energy: -45.623 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -41.581 tors. eta vs tors. theta energy: -79.948 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: 445 Temperature: 0.950000 Total energy: -796.846950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.846950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.846950 (E_RNA) where: Base-Base interactions energy: -555.696 where: short stacking energy: -221.882 Base-Backbone interact. energy: 0.475 local terms energy: -241.626089 where: bonds (distance) C4'-P energy: -47.106 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -47.416 flat angles P-C4'-P energy: -36.366 tors. eta vs tors. theta energy: -66.343 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: 3, replica: 2 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -740.398449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.398449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.398449 (E_RNA) where: Base-Base interactions energy: -506.467 where: short stacking energy: -224.120 Base-Backbone interact. energy: -0.177 local terms energy: -233.754436 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -45.757 flat angles C4'-P-C4' energy: -53.639 flat angles P-C4'-P energy: -27.949 tors. eta vs tors. theta energy: -63.515 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: 10 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -714.546961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.546961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.546961 (E_RNA) where: Base-Base interactions energy: -489.361 where: short stacking energy: -221.063 Base-Backbone interact. energy: 1.293 local terms energy: -226.479774 where: bonds (distance) C4'-P energy: -40.817 bonds (distance) P-C4' energy: -39.770 flat angles C4'-P-C4' energy: -48.507 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -63.191 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: 4 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -673.242388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.242388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.242388 (E_RNA) where: Base-Base interactions energy: -461.051 where: short stacking energy: -195.051 Base-Backbone interact. energy: -1.866 local terms energy: -210.325392 where: bonds (distance) C4'-P energy: -35.300 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -47.553 flat angles P-C4'-P energy: -27.930 tors. eta vs tors. theta energy: -59.342 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: 6, replica: 9 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -621.240971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.240971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.240971 (E_RNA) where: Base-Base interactions energy: -420.799 where: short stacking energy: -172.073 Base-Backbone interact. energy: -1.368 local terms energy: -199.074941 where: bonds (distance) C4'-P energy: -31.064 bonds (distance) P-C4' energy: -40.080 flat angles C4'-P-C4' energy: -53.266 flat angles P-C4'-P energy: -29.745 tors. eta vs tors. theta energy: -44.920 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: 1 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -429.714811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.714811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.714811 (E_RNA) where: Base-Base interactions energy: -240.680 where: short stacking energy: -123.135 Base-Backbone interact. energy: -0.437 local terms energy: -188.598224 where: bonds (distance) C4'-P energy: -49.286 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -47.577 flat angles P-C4'-P energy: -25.349 tors. eta vs tors. theta energy: -26.004 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: 5 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -450.337054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.337054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.337054 (E_RNA) where: Base-Base interactions energy: -289.285 where: short stacking energy: -126.164 Base-Backbone interact. energy: -0.560 local terms energy: -160.491902 where: bonds (distance) C4'-P energy: -34.381 bonds (distance) P-C4' energy: -29.565 flat angles C4'-P-C4' energy: -46.648 flat angles P-C4'-P energy: -27.376 tors. eta vs tors. theta energy: -22.522 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: 9, replica: 8 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -305.604216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.604216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.604216 (E_RNA) where: Base-Base interactions energy: -182.699 where: short stacking energy: -80.022 Base-Backbone interact. energy: -1.182 local terms energy: -121.723088 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -47.565 flat angles C4'-P-C4' energy: -19.700 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -4.333 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: 10, replica: 7 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -200.290172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.290172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.290172 (E_RNA) where: Base-Base interactions energy: -69.439 where: short stacking energy: -65.871 Base-Backbone interact. energy: -0.749 local terms energy: -130.102516 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -37.096 flat angles C4'-P-C4' energy: -36.987 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -3.667 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: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -808.781277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -808.781277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -808.781277 (E_RNA) where: Base-Base interactions energy: -573.737 where: short stacking energy: -231.335 Base-Backbone interact. energy: -0.857 local terms energy: -234.186829 where: bonds (distance) C4'-P energy: -30.759 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -51.097 flat angles P-C4'-P energy: -37.376 tors. eta vs tors. theta energy: -67.004 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: 2, replica: 6 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -815.686339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.686339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.686339 (E_RNA) where: Base-Base interactions energy: -572.590 where: short stacking energy: -253.441 Base-Backbone interact. energy: -0.311 local terms energy: -242.785301 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -48.195 flat angles P-C4'-P energy: -31.388 tors. eta vs tors. theta energy: -78.129 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: 2 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -727.811146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.811146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.811146 (E_RNA) where: Base-Base interactions energy: -505.946 where: short stacking energy: -217.563 Base-Backbone interact. energy: 0.089 local terms energy: -221.954581 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -38.399 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -64.521 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: 10 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -697.508243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.508243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.508243 (E_RNA) where: Base-Base interactions energy: -477.807 where: short stacking energy: -199.206 Base-Backbone interact. energy: -0.280 local terms energy: -219.421105 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -52.057 flat angles P-C4'-P energy: -22.121 tors. eta vs tors. theta energy: -64.166 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: 5, replica: 4 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -656.405513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.405513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.405513 (E_RNA) where: Base-Base interactions energy: -452.892 where: short stacking energy: -197.106 Base-Backbone interact. energy: -0.277 local terms energy: -203.236391 where: bonds (distance) C4'-P energy: -31.852 bonds (distance) P-C4' energy: -37.609 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -36.190 tors. eta vs tors. theta energy: -56.022 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: 9 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -615.111829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.111829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.111829 (E_RNA) where: Base-Base interactions energy: -419.642 where: short stacking energy: -166.925 Base-Backbone interact. energy: 0.374 local terms energy: -195.843907 where: bonds (distance) C4'-P energy: -47.074 bonds (distance) P-C4' energy: -40.822 flat angles C4'-P-C4' energy: -31.931 flat angles P-C4'-P energy: -26.628 tors. eta vs tors. theta energy: -49.391 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: 7, replica: 5 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -481.761352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.761352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.761352 (E_RNA) where: Base-Base interactions energy: -298.430 where: short stacking energy: -128.346 Base-Backbone interact. energy: -2.041 local terms energy: -181.290843 where: bonds (distance) C4'-P energy: -39.102 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -47.137 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -26.807 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: 1 ===================================== Write number: 446 Temperature: 1.250000 Total energy: -403.292699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.292699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.292699 (E_RNA) where: Base-Base interactions energy: -241.383 where: short stacking energy: -140.366 Base-Backbone interact. energy: -0.968 local terms energy: -160.941190 where: bonds (distance) C4'-P energy: -37.898 bonds (distance) P-C4' energy: -42.114 flat angles C4'-P-C4' energy: -33.757 flat angles P-C4'-P energy: -20.481 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: 9, replica: 8 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -341.985512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.985512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.985512 (E_RNA) where: Base-Base interactions energy: -194.151 where: short stacking energy: -95.372 Base-Backbone interact. energy: -0.947 local terms energy: -146.888105 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -33.868 flat angles C4'-P-C4' energy: -36.072 flat angles P-C4'-P energy: -25.335 tors. eta vs tors. theta energy: -14.620 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: 7 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -209.442463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.442463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.442463 (E_RNA) where: Base-Base interactions energy: -81.821 where: short stacking energy: -65.226 Base-Backbone interact. energy: 0.160 local terms energy: -127.781516 where: bonds (distance) C4'-P energy: -34.469 bonds (distance) P-C4' energy: -44.529 flat angles C4'-P-C4' energy: -29.830 flat angles P-C4'-P energy: -18.535 tors. eta vs tors. theta energy: -0.419 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: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -798.754219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.754219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.754219 (E_RNA) where: Base-Base interactions energy: -563.071 where: short stacking energy: -232.030 Base-Backbone interact. energy: -0.205 local terms energy: -235.478270 where: bonds (distance) C4'-P energy: -44.321 bonds (distance) P-C4' energy: -51.576 flat angles C4'-P-C4' energy: -47.718 flat angles P-C4'-P energy: -25.808 tors. eta vs tors. theta energy: -66.056 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: 2, replica: 6 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -812.518589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -812.518589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -812.518589 (E_RNA) where: Base-Base interactions energy: -567.510 where: short stacking energy: -256.155 Base-Backbone interact. energy: -0.254 local terms energy: -244.754656 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -49.278 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -71.885 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: 3, replica: 2 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -741.712853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.712853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.712853 (E_RNA) where: Base-Base interactions energy: -516.452 where: short stacking energy: -218.523 Base-Backbone interact. energy: 0.594 local terms energy: -225.854989 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -42.334 flat angles C4'-P-C4' energy: -50.221 flat angles P-C4'-P energy: -31.051 tors. eta vs tors. theta energy: -64.550 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: 4, replica: 10 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -687.869313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.869313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.869313 (E_RNA) where: Base-Base interactions energy: -481.928 where: short stacking energy: -213.942 Base-Backbone interact. energy: -0.338 local terms energy: -205.603561 where: bonds (distance) C4'-P energy: -34.840 bonds (distance) P-C4' energy: -36.914 flat angles C4'-P-C4' energy: -49.087 flat angles P-C4'-P energy: -29.683 tors. eta vs tors. theta energy: -55.079 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: 5, replica: 4 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -661.777160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.777160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.777160 (E_RNA) where: Base-Base interactions energy: -454.518 where: short stacking energy: -191.892 Base-Backbone interact. energy: -0.283 local terms energy: -206.976296 where: bonds (distance) C4'-P energy: -38.341 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -48.432 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: -55.487 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: 6, replica: 9 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -625.038244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.038244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.038244 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -191.916 Base-Backbone interact. energy: 0.755 local terms energy: -196.398088 where: bonds (distance) C4'-P energy: -45.034 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -41.259 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: -49.988 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: 5 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -503.810827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.810827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.810827 (E_RNA) where: Base-Base interactions energy: -331.554 where: short stacking energy: -155.789 Base-Backbone interact. energy: -1.164 local terms energy: -171.093264 where: bonds (distance) C4'-P energy: -32.777 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -18.964 tors. eta vs tors. theta energy: -29.120 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: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -372.750403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.750403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.750403 (E_RNA) where: Base-Base interactions energy: -209.731 where: short stacking energy: -108.945 Base-Backbone interact. energy: -1.279 local terms energy: -161.740811 where: bonds (distance) C4'-P energy: -29.678 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -40.665 flat angles P-C4'-P energy: -25.757 tors. eta vs tors. theta energy: -21.110 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: 447 Temperature: 1.300000 Total energy: -277.456458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.456458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.456458 (E_RNA) where: Base-Base interactions energy: -152.002 where: short stacking energy: -73.419 Base-Backbone interact. energy: 3.084 local terms energy: -128.538105 where: bonds (distance) C4'-P energy: -36.100 bonds (distance) P-C4' energy: -38.591 flat angles C4'-P-C4' energy: -33.042 flat angles P-C4'-P energy: -22.785 tors. eta vs tors. theta energy: 1.980 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: 10, replica: 7 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -191.290606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.290606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.290606 (E_RNA) where: Base-Base interactions energy: -62.221 where: short stacking energy: -57.147 Base-Backbone interact. energy: -0.320 local terms energy: -128.750365 where: bonds (distance) C4'-P energy: -41.802 bonds (distance) P-C4' energy: -38.603 flat angles C4'-P-C4' energy: -36.331 flat angles P-C4'-P energy: -21.018 tors. eta vs tors. theta energy: 9.003 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: 1, replica: 6 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -819.732246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.732246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.732246 (E_RNA) where: Base-Base interactions energy: -568.229 where: short stacking energy: -248.879 Base-Backbone interact. energy: -0.212 local terms energy: -251.291784 where: bonds (distance) C4'-P energy: -43.231 bonds (distance) P-C4' energy: -47.733 flat angles C4'-P-C4' energy: -51.022 flat angles P-C4'-P energy: -32.900 tors. eta vs tors. theta energy: -76.406 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: 2, replica: 3 ===================================== Write number: 448 Temperature: 0.950000 Total energy: -790.094818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.094818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.094818 (E_RNA) where: Base-Base interactions energy: -552.931 where: short stacking energy: -232.511 Base-Backbone interact. energy: -1.175 local terms energy: -235.988330 where: bonds (distance) C4'-P energy: -47.312 bonds (distance) P-C4' energy: -43.534 flat angles C4'-P-C4' energy: -44.055 flat angles P-C4'-P energy: -33.560 tors. eta vs tors. theta energy: -67.526 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: 2 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -753.033707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.033707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.033707 (E_RNA) where: Base-Base interactions energy: -523.847 where: short stacking energy: -236.446 Base-Backbone interact. energy: -2.620 local terms energy: -226.567007 where: bonds (distance) C4'-P energy: -40.233 bonds (distance) P-C4' energy: -47.914 flat angles C4'-P-C4' energy: -41.838 flat angles P-C4'-P energy: -25.707 tors. eta vs tors. theta energy: -70.876 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: 4, replica: 10 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -698.978515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.978515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.978515 (E_RNA) where: Base-Base interactions energy: -473.947 where: short stacking energy: -208.373 Base-Backbone interact. energy: -0.252 local terms energy: -224.779518 where: bonds (distance) C4'-P energy: -45.284 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -43.489 flat angles P-C4'-P energy: -29.932 tors. eta vs tors. theta energy: -63.163 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: 5, replica: 4 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -655.144689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.144689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.144689 (E_RNA) where: Base-Base interactions energy: -441.837 where: short stacking energy: -183.553 Base-Backbone interact. energy: 1.332 local terms energy: -214.639848 where: bonds (distance) C4'-P energy: -43.969 bonds (distance) P-C4' energy: -49.421 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -28.293 tors. eta vs tors. theta energy: -47.191 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: 448 Temperature: 1.150000 Total energy: -612.965076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.965076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.965076 (E_RNA) where: Base-Base interactions energy: -401.573 where: short stacking energy: -184.148 Base-Backbone interact. energy: 0.401 local terms energy: -211.793579 where: bonds (distance) C4'-P energy: -36.739 bonds (distance) P-C4' energy: -45.326 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -31.629 tors. eta vs tors. theta energy: -52.294 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: 7, replica: 5 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -505.446842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.446842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.446842 (E_RNA) where: Base-Base interactions energy: -328.597 where: short stacking energy: -146.979 Base-Backbone interact. energy: 1.067 local terms energy: -177.916626 where: bonds (distance) C4'-P energy: -33.524 bonds (distance) P-C4' energy: -38.613 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -25.425 tors. eta vs tors. theta energy: -30.975 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: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -360.398561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.398561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.398561 (E_RNA) where: Base-Base interactions energy: -216.053 where: short stacking energy: -87.860 Base-Backbone interact. energy: -0.615 local terms energy: -143.730526 where: bonds (distance) C4'-P energy: -32.843 bonds (distance) P-C4' energy: -33.460 flat angles C4'-P-C4' energy: -38.809 flat angles P-C4'-P energy: -20.491 tors. eta vs tors. theta energy: -18.127 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: 8 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -285.217214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.217214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.217214 (E_RNA) where: Base-Base interactions energy: -149.168 where: short stacking energy: -76.137 Base-Backbone interact. energy: 2.935 local terms energy: -138.984581 where: bonds (distance) C4'-P energy: -26.044 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -40.859 flat angles P-C4'-P energy: -22.335 tors. eta vs tors. theta energy: -4.676 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -188.576378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.576378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.576378 (E_RNA) where: Base-Base interactions energy: -81.107 where: short stacking energy: -54.184 Base-Backbone interact. energy: -0.320 local terms energy: -107.149571 where: bonds (distance) C4'-P energy: -24.273 bonds (distance) P-C4' energy: -41.474 flat angles C4'-P-C4' energy: -27.899 flat angles P-C4'-P energy: -24.896 tors. eta vs tors. theta energy: 11.392 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: 6 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -842.727131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -842.727131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -842.727131 (E_RNA) where: Base-Base interactions energy: -588.118 where: short stacking energy: -246.447 Base-Backbone interact. energy: -0.543 local terms energy: -254.065826 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -47.537 flat angles C4'-P-C4' energy: -49.151 flat angles P-C4'-P energy: -39.594 tors. eta vs tors. theta energy: -76.864 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: 3 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -803.649921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -803.649921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -803.649921 (E_RNA) where: Base-Base interactions energy: -549.215 where: short stacking energy: -220.984 Base-Backbone interact. energy: -0.827 local terms energy: -253.608345 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -50.342 flat angles C4'-P-C4' energy: -54.008 flat angles P-C4'-P energy: -38.451 tors. eta vs tors. theta energy: -67.732 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: 3, replica: 2 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -732.025385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.025385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.025385 (E_RNA) where: Base-Base interactions energy: -491.454 where: short stacking energy: -208.719 Base-Backbone interact. energy: -1.820 local terms energy: -238.751284 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -49.493 flat angles P-C4'-P energy: -39.663 tors. eta vs tors. theta energy: -63.379 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: 4, replica: 10 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -702.063120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.063120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.063120 (E_RNA) where: Base-Base interactions energy: -495.321 where: short stacking energy: -215.862 Base-Backbone interact. energy: 0.814 local terms energy: -207.555864 where: bonds (distance) C4'-P energy: -37.135 bonds (distance) P-C4' energy: -39.522 flat angles C4'-P-C4' energy: -39.837 flat angles P-C4'-P energy: -27.612 tors. eta vs tors. theta energy: -63.450 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: 5, replica: 4 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -696.065245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.065245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.065245 (E_RNA) where: Base-Base interactions energy: -479.620 where: short stacking energy: -212.619 Base-Backbone interact. energy: -0.123 local terms energy: -216.321809 where: bonds (distance) C4'-P energy: -48.282 bonds (distance) P-C4' energy: -28.163 flat angles C4'-P-C4' energy: -46.248 flat angles P-C4'-P energy: -35.920 tors. eta vs tors. theta energy: -57.710 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: 9 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -623.029085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.029085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.029085 (E_RNA) where: Base-Base interactions energy: -426.465 where: short stacking energy: -165.848 Base-Backbone interact. energy: -0.849 local terms energy: -195.715035 where: bonds (distance) C4'-P energy: -37.268 bonds (distance) P-C4' energy: -37.807 flat angles C4'-P-C4' energy: -38.940 flat angles P-C4'-P energy: -33.782 tors. eta vs tors. theta energy: -47.918 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: 7, replica: 5 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -477.574744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.574744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.574744 (E_RNA) where: Base-Base interactions energy: -296.546 where: short stacking energy: -142.311 Base-Backbone interact. energy: 1.003 local terms energy: -182.031078 where: bonds (distance) C4'-P energy: -50.437 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -33.534 flat angles P-C4'-P energy: -36.506 tors. eta vs tors. theta energy: -21.988 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: 8, replica: 8 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -295.713290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.713290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.713290 (E_RNA) where: Base-Base interactions energy: -151.476 where: short stacking energy: -89.092 Base-Backbone interact. energy: -1.557 local terms energy: -142.680644 where: bonds (distance) C4'-P energy: -31.317 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -36.912 flat angles P-C4'-P energy: -24.098 tors. eta vs tors. theta energy: -14.252 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: 1 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -362.872957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.872957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.872957 (E_RNA) where: Base-Base interactions energy: -210.317 where: short stacking energy: -84.289 Base-Backbone interact. energy: -0.746 local terms energy: -151.809759 where: bonds (distance) C4'-P energy: -33.474 bonds (distance) P-C4' energy: -48.124 flat angles C4'-P-C4' energy: -33.982 flat angles P-C4'-P energy: -22.994 tors. eta vs tors. theta energy: -13.235 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: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -205.641746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.641746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.641746 (E_RNA) where: Base-Base interactions energy: -91.115 where: short stacking energy: -52.957 Base-Backbone interact. energy: -0.580 local terms energy: -113.946530 where: bonds (distance) C4'-P energy: -45.745 bonds (distance) P-C4' energy: -38.784 flat angles C4'-P-C4' energy: -29.823 flat angles P-C4'-P energy: -10.082 tors. eta vs tors. theta energy: 10.488 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: 6 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -827.296380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.296380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.296380 (E_RNA) where: Base-Base interactions energy: -566.441 where: short stacking energy: -250.738 Base-Backbone interact. energy: -0.086 local terms energy: -260.769126 where: bonds (distance) C4'-P energy: -43.495 bonds (distance) P-C4' energy: -47.765 flat angles C4'-P-C4' energy: -53.134 flat angles P-C4'-P energy: -40.840 tors. eta vs tors. theta energy: -75.535 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: 3 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -799.465714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.465714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.465714 (E_RNA) where: Base-Base interactions energy: -551.435 where: short stacking energy: -223.170 Base-Backbone interact. energy: -1.290 local terms energy: -246.740842 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -46.820 flat angles C4'-P-C4' energy: -53.015 flat angles P-C4'-P energy: -41.181 tors. eta vs tors. theta energy: -63.723 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: 3, replica: 10 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -720.799578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.799578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.799578 (E_RNA) where: Base-Base interactions energy: -493.467 where: short stacking energy: -220.477 Base-Backbone interact. energy: -0.243 local terms energy: -227.089000 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -46.535 flat angles P-C4'-P energy: -35.677 tors. eta vs tors. theta energy: -68.507 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: 4, replica: 2 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -707.534001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.534001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.534001 (E_RNA) where: Base-Base interactions energy: -476.749 where: short stacking energy: -196.414 Base-Backbone interact. energy: 0.033 local terms energy: -230.817654 where: bonds (distance) C4'-P energy: -48.450 bonds (distance) P-C4' energy: -52.779 flat angles C4'-P-C4' energy: -47.972 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -53.670 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: 5, replica: 4 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -689.242190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.242190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.242190 (E_RNA) where: Base-Base interactions energy: -473.444 where: short stacking energy: -197.655 Base-Backbone interact. energy: 0.645 local terms energy: -216.443316 where: bonds (distance) C4'-P energy: -40.225 bonds (distance) P-C4' energy: -48.622 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -20.143 tors. eta vs tors. theta energy: -59.829 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: 9 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -619.865298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.865298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.865298 (E_RNA) where: Base-Base interactions energy: -441.880 where: short stacking energy: -164.085 Base-Backbone interact. energy: -0.248 local terms energy: -177.737392 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -34.656 flat angles C4'-P-C4' energy: -41.856 flat angles P-C4'-P energy: -23.384 tors. eta vs tors. theta energy: -43.424 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: 7, replica: 5 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -495.886963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.886963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.886963 (E_RNA) where: Base-Base interactions energy: -330.912 where: short stacking energy: -151.121 Base-Backbone interact. energy: -0.533 local terms energy: -164.442886 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -44.383 flat angles C4'-P-C4' energy: -35.208 flat angles P-C4'-P energy: -17.896 tors. eta vs tors. theta energy: -29.124 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: 8, replica: 8 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -313.167327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.167327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.167327 (E_RNA) where: Base-Base interactions energy: -157.973 where: short stacking energy: -101.951 Base-Backbone interact. energy: -0.659 local terms energy: -154.534910 where: bonds (distance) C4'-P energy: -37.349 bonds (distance) P-C4' energy: -47.557 flat angles C4'-P-C4' energy: -34.366 flat angles P-C4'-P energy: -22.201 tors. eta vs tors. theta energy: -13.063 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: 9, replica: 1 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -412.445376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.445376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.445376 (E_RNA) where: Base-Base interactions energy: -254.601 where: short stacking energy: -112.495 Base-Backbone interact. energy: -0.867 local terms energy: -156.976793 where: bonds (distance) C4'-P energy: -33.648 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -33.946 flat angles P-C4'-P energy: -35.216 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: 10, replica: 7 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -202.573070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.573070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.573070 (E_RNA) where: Base-Base interactions energy: -90.305 where: short stacking energy: -66.011 Base-Backbone interact. energy: 0.917 local terms energy: -113.185139 where: bonds (distance) C4'-P energy: -38.120 bonds (distance) P-C4' energy: -27.891 flat angles C4'-P-C4' energy: -36.353 flat angles P-C4'-P energy: -16.182 tors. eta vs tors. theta energy: 5.361 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: 1, replica: 6 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -835.777135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.777135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.777135 (E_RNA) where: Base-Base interactions energy: -580.607 where: short stacking energy: -261.071 Base-Backbone interact. energy: -0.402 local terms energy: -254.767781 where: bonds (distance) C4'-P energy: -43.709 bonds (distance) P-C4' energy: -48.492 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -39.148 tors. eta vs tors. theta energy: -77.433 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: 2, replica: 10 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -744.097374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.097374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.097374 (E_RNA) where: Base-Base interactions energy: -497.391 where: short stacking energy: -228.250 Base-Backbone interact. energy: -0.241 local terms energy: -246.465273 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -51.181 flat angles C4'-P-C4' energy: -46.787 flat angles P-C4'-P energy: -37.985 tors. eta vs tors. theta energy: -67.898 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: 3, replica: 3 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -776.663369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.663369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.663369 (E_RNA) where: Base-Base interactions energy: -529.479 where: short stacking energy: -209.296 Base-Backbone interact. energy: 0.279 local terms energy: -247.463779 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -45.839 flat angles C4'-P-C4' energy: -52.182 flat angles P-C4'-P energy: -36.223 tors. eta vs tors. theta energy: -67.103 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: 4, replica: 2 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -711.686566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.686566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.686566 (E_RNA) where: Base-Base interactions energy: -493.758 where: short stacking energy: -205.429 Base-Backbone interact. energy: -0.538 local terms energy: -217.390970 where: bonds (distance) C4'-P energy: -39.038 bonds (distance) P-C4' energy: -44.485 flat angles C4'-P-C4' energy: -45.796 flat angles P-C4'-P energy: -31.370 tors. eta vs tors. theta energy: -56.702 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: 5, replica: 4 ===================================== Write number: 451 Temperature: 1.100000 Total energy: -688.573813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.573813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.573813 (E_RNA) where: Base-Base interactions energy: -481.910 where: short stacking energy: -199.912 Base-Backbone interact. energy: -0.880 local terms energy: -205.783013 where: bonds (distance) C4'-P energy: -26.935 bonds (distance) P-C4' energy: -31.914 flat angles C4'-P-C4' energy: -51.347 flat angles P-C4'-P energy: -33.236 tors. eta vs tors. theta energy: -62.350 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: 9 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -649.959711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.959711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.959711 (E_RNA) where: Base-Base interactions energy: -450.432 where: short stacking energy: -200.823 Base-Backbone interact. energy: 0.313 local terms energy: -199.840270 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -45.113 flat angles P-C4'-P energy: -24.694 tors. eta vs tors. theta energy: -55.574 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: 5 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -486.290900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.290900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.290900 (E_RNA) where: Base-Base interactions energy: -317.697 where: short stacking energy: -135.804 Base-Backbone interact. energy: -1.264 local terms energy: -167.329938 where: bonds (distance) C4'-P energy: -31.849 bonds (distance) P-C4' energy: -37.244 flat angles C4'-P-C4' energy: -43.441 flat angles P-C4'-P energy: -28.666 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: 8, replica: 1 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -428.018231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.018231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.018231 (E_RNA) where: Base-Base interactions energy: -264.087 where: short stacking energy: -126.581 Base-Backbone interact. energy: -0.329 local terms energy: -163.601787 where: bonds (distance) C4'-P energy: -32.871 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -33.019 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -28.831 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: 9, replica: 8 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -275.195536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.195536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.195536 (E_RNA) where: Base-Base interactions energy: -135.031 where: short stacking energy: -82.846 Base-Backbone interact. energy: 0.618 local terms energy: -140.782782 where: bonds (distance) C4'-P energy: -34.421 bonds (distance) P-C4' energy: -48.671 flat angles C4'-P-C4' energy: -30.710 flat angles P-C4'-P energy: -18.317 tors. eta vs tors. theta energy: -8.664 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: 10, replica: 7 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -220.378865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.378865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.378865 (E_RNA) where: Base-Base interactions energy: -89.098 where: short stacking energy: -78.034 Base-Backbone interact. energy: -0.707 local terms energy: -130.573831 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -42.976 flat angles P-C4'-P energy: -14.326 tors. eta vs tors. theta energy: -3.484 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: 1, replica: 6 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -836.555096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -836.555096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -836.555096 (E_RNA) where: Base-Base interactions energy: -573.207 where: short stacking energy: -242.743 Base-Backbone interact. energy: 1.467 local terms energy: -264.814606 where: bonds (distance) C4'-P energy: -40.657 bonds (distance) P-C4' energy: -54.653 flat angles C4'-P-C4' energy: -52.573 flat angles P-C4'-P energy: -42.534 tors. eta vs tors. theta energy: -74.399 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: 10 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -749.176651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.176651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.176651 (E_RNA) where: Base-Base interactions energy: -508.775 where: short stacking energy: -223.391 Base-Backbone interact. energy: -0.389 local terms energy: -240.012524 where: bonds (distance) C4'-P energy: -49.849 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -47.848 flat angles P-C4'-P energy: -31.804 tors. eta vs tors. theta energy: -67.200 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: 3 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -784.832038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.832038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.832038 (E_RNA) where: Base-Base interactions energy: -550.117 where: short stacking energy: -221.531 Base-Backbone interact. energy: -2.361 local terms energy: -232.353960 where: bonds (distance) C4'-P energy: -46.521 bonds (distance) P-C4' energy: -49.335 flat angles C4'-P-C4' energy: -46.988 flat angles P-C4'-P energy: -26.049 tors. eta vs tors. theta energy: -63.460 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: 4, replica: 2 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -719.461120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.461120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.461120 (E_RNA) where: Base-Base interactions energy: -511.025 where: short stacking energy: -204.061 Base-Backbone interact. energy: -0.929 local terms energy: -207.506987 where: bonds (distance) C4'-P energy: -36.923 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -46.825 flat angles P-C4'-P energy: -24.068 tors. eta vs tors. theta energy: -60.538 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: 5, replica: 4 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -691.923110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.923110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.923110 (E_RNA) where: Base-Base interactions energy: -484.522 where: short stacking energy: -208.086 Base-Backbone interact. energy: -1.083 local terms energy: -206.318174 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -47.641 flat angles P-C4'-P energy: -26.481 tors. eta vs tors. theta energy: -55.770 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: 6, replica: 9 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -641.670208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.670208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.670208 (E_RNA) where: Base-Base interactions energy: -441.305 where: short stacking energy: -189.161 Base-Backbone interact. energy: -1.187 local terms energy: -199.178620 where: bonds (distance) C4'-P energy: -32.653 bonds (distance) P-C4' energy: -35.347 flat angles C4'-P-C4' energy: -45.795 flat angles P-C4'-P energy: -30.327 tors. eta vs tors. theta energy: -55.057 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: 7, replica: 5 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -477.462008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.462008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.462008 (E_RNA) where: Base-Base interactions energy: -313.552 where: short stacking energy: -137.963 Base-Backbone interact. energy: -0.645 local terms energy: -163.265088 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -40.611 flat angles C4'-P-C4' energy: -37.680 flat angles P-C4'-P energy: -29.793 tors. eta vs tors. theta energy: -18.671 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: 8, replica: 1 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -449.660964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.660964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.660964 (E_RNA) where: Base-Base interactions energy: -262.961 where: short stacking energy: -127.186 Base-Backbone interact. energy: -0.044 local terms energy: -186.656495 where: bonds (distance) C4'-P energy: -42.921 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -46.701 flat angles P-C4'-P energy: -24.731 tors. eta vs tors. theta energy: -28.371 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: 9, replica: 8 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -260.757660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.757660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.757660 (E_RNA) where: Base-Base interactions energy: -121.905 where: short stacking energy: -73.358 Base-Backbone interact. energy: -0.022 local terms energy: -138.830318 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -32.622 flat angles C4'-P-C4' energy: -28.335 flat angles P-C4'-P energy: -27.357 tors. eta vs tors. theta energy: -6.746 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: 10, replica: 7 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -215.937430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.937430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.937430 (E_RNA) where: Base-Base interactions energy: -79.300 where: short stacking energy: -73.492 Base-Backbone interact. energy: 0.547 local terms energy: -137.184592 where: bonds (distance) C4'-P energy: -35.256 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -31.899 flat angles P-C4'-P energy: -21.699 tors. eta vs tors. theta energy: -8.662 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: 1, replica: 6 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -825.954079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -825.954079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -825.954079 (E_RNA) where: Base-Base interactions energy: -577.667 where: short stacking energy: -259.482 Base-Backbone interact. energy: -0.957 local terms energy: -247.330721 where: bonds (distance) C4'-P energy: -40.009 bonds (distance) P-C4' energy: -47.361 flat angles C4'-P-C4' energy: -50.780 flat angles P-C4'-P energy: -32.162 tors. eta vs tors. theta energy: -77.018 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: 2, replica: 3 ===================================== Write number: 453 Temperature: 0.950000 Total energy: -791.197001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.197001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.197001 (E_RNA) where: Base-Base interactions energy: -554.443 where: short stacking energy: -236.757 Base-Backbone interact. energy: -0.984 local terms energy: -235.770117 where: bonds (distance) C4'-P energy: -46.327 bonds (distance) P-C4' energy: -39.817 flat angles C4'-P-C4' energy: -51.189 flat angles P-C4'-P energy: -31.253 tors. eta vs tors. theta energy: -67.184 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: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -737.112226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.112226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.112226 (E_RNA) where: Base-Base interactions energy: -495.119 where: short stacking energy: -227.485 Base-Backbone interact. energy: -1.948 local terms energy: -240.045351 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -50.542 flat angles C4'-P-C4' energy: -49.864 flat angles P-C4'-P energy: -29.145 tors. eta vs tors. theta energy: -72.293 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: 2 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -735.669682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.669682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.669682 (E_RNA) where: Base-Base interactions energy: -517.369 where: short stacking energy: -211.236 Base-Backbone interact. energy: -0.836 local terms energy: -217.465275 where: bonds (distance) C4'-P energy: -38.461 bonds (distance) P-C4' energy: -45.941 flat angles C4'-P-C4' energy: -39.546 flat angles P-C4'-P energy: -28.488 tors. eta vs tors. theta energy: -65.030 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: 5, replica: 4 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -667.923395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.923395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.923395 (E_RNA) where: Base-Base interactions energy: -464.440 where: short stacking energy: -194.219 Base-Backbone interact. energy: -0.579 local terms energy: -202.904880 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -42.038 flat angles P-C4'-P energy: -23.063 tors. eta vs tors. theta energy: -53.109 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: 6, replica: 9 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -669.894982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.894982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.894982 (E_RNA) where: Base-Base interactions energy: -474.127 where: short stacking energy: -186.068 Base-Backbone interact. energy: -0.182 local terms energy: -195.585940 where: bonds (distance) C4'-P energy: -28.541 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -42.860 flat angles P-C4'-P energy: -31.513 tors. eta vs tors. theta energy: -51.671 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: 7, replica: 5 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -495.610712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.610712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.610712 (E_RNA) where: Base-Base interactions energy: -325.438 where: short stacking energy: -138.197 Base-Backbone interact. energy: -0.795 local terms energy: -169.377547 where: bonds (distance) C4'-P energy: -40.152 bonds (distance) P-C4' energy: -34.249 flat angles C4'-P-C4' energy: -34.447 flat angles P-C4'-P energy: -21.310 tors. eta vs tors. theta energy: -39.220 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: 1 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -441.296925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.296925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.296925 (E_RNA) where: Base-Base interactions energy: -266.533 where: short stacking energy: -132.992 Base-Backbone interact. energy: -1.114 local terms energy: -173.650102 where: bonds (distance) C4'-P energy: -37.326 bonds (distance) P-C4' energy: -46.581 flat angles C4'-P-C4' energy: -44.799 flat angles P-C4'-P energy: -19.696 tors. eta vs tors. theta energy: -25.248 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: 9, replica: 8 ===================================== Write number: 453 Temperature: 1.300000 Total energy: -272.742219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.742219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.742219 (E_RNA) where: Base-Base interactions energy: -150.772 where: short stacking energy: -77.010 Base-Backbone interact. energy: 1.560 local terms energy: -123.529607 where: bonds (distance) C4'-P energy: -29.002 bonds (distance) P-C4' energy: -39.537 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -19.263 tors. eta vs tors. theta energy: -0.881 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: 10, replica: 7 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -204.050221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.050221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.050221 (E_RNA) where: Base-Base interactions energy: -74.078 where: short stacking energy: -55.763 Base-Backbone interact. energy: -1.678 local terms energy: -128.293960 where: bonds (distance) C4'-P energy: -33.007 bonds (distance) P-C4' energy: -45.275 flat angles C4'-P-C4' energy: -18.974 flat angles P-C4'-P energy: -28.200 tors. eta vs tors. theta energy: -2.838 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: 1, replica: 6 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -829.541694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.541694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.541694 (E_RNA) where: Base-Base interactions energy: -562.097 where: short stacking energy: -255.822 Base-Backbone interact. energy: -0.199 local terms energy: -267.245199 where: bonds (distance) C4'-P energy: -47.493 bonds (distance) P-C4' energy: -49.752 flat angles C4'-P-C4' energy: -53.150 flat angles P-C4'-P energy: -38.122 tors. eta vs tors. theta energy: -78.728 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: 2, replica: 3 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -784.360548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.360548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.360548 (E_RNA) where: Base-Base interactions energy: -552.781 where: short stacking energy: -216.361 Base-Backbone interact. energy: -1.772 local terms energy: -229.807887 where: bonds (distance) C4'-P energy: -44.931 bonds (distance) P-C4' energy: -36.319 flat angles C4'-P-C4' energy: -49.589 flat angles P-C4'-P energy: -35.747 tors. eta vs tors. theta energy: -63.222 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: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -739.478060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.478060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.478060 (E_RNA) where: Base-Base interactions energy: -498.690 where: short stacking energy: -233.359 Base-Backbone interact. energy: -1.329 local terms energy: -239.459415 where: bonds (distance) C4'-P energy: -41.234 bonds (distance) P-C4' energy: -42.707 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -33.033 tors. eta vs tors. theta energy: -73.081 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: 4, replica: 2 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -723.725082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.725082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.725082 (E_RNA) where: Base-Base interactions energy: -494.008 where: short stacking energy: -218.741 Base-Backbone interact. energy: -0.174 local terms energy: -229.542758 where: bonds (distance) C4'-P energy: -44.817 bonds (distance) P-C4' energy: -39.958 flat angles C4'-P-C4' energy: -46.745 flat angles P-C4'-P energy: -31.651 tors. eta vs tors. theta energy: -66.372 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: 5, replica: 9 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -723.475727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.475727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.475727 (E_RNA) where: Base-Base interactions energy: -495.316 where: short stacking energy: -214.767 Base-Backbone interact. energy: -0.942 local terms energy: -227.218298 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -43.220 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -30.555 tors. eta vs tors. theta energy: -62.546 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: 454 Temperature: 1.150000 Total energy: -614.014885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.014885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.014885 (E_RNA) where: Base-Base interactions energy: -435.508 where: short stacking energy: -176.699 Base-Backbone interact. energy: -1.000 local terms energy: -177.507304 where: bonds (distance) C4'-P energy: -41.091 bonds (distance) P-C4' energy: -29.539 flat angles C4'-P-C4' energy: -37.347 flat angles P-C4'-P energy: -20.672 tors. eta vs tors. theta energy: -48.857 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: 7, replica: 5 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -515.537473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.537473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.537473 (E_RNA) where: Base-Base interactions energy: -337.156 where: short stacking energy: -164.551 Base-Backbone interact. energy: -0.633 local terms energy: -177.748033 where: bonds (distance) C4'-P energy: -47.502 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -38.356 flat angles P-C4'-P energy: -26.722 tors. eta vs tors. theta energy: -33.429 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: 8, replica: 1 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -419.799236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.799236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.799236 (E_RNA) where: Base-Base interactions energy: -265.315 where: short stacking energy: -129.598 Base-Backbone interact. energy: -0.884 local terms energy: -153.599977 where: bonds (distance) C4'-P energy: -40.676 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -28.352 flat angles P-C4'-P energy: -16.945 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: 9, replica: 7 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -269.465560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.465560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.465560 (E_RNA) where: Base-Base interactions energy: -125.556 where: short stacking energy: -75.111 Base-Backbone interact. energy: -0.523 local terms energy: -143.386721 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -46.175 flat angles C4'-P-C4' energy: -33.180 flat angles P-C4'-P energy: -20.227 tors. eta vs tors. theta energy: -9.846 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: 8 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -283.866883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.866883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.866883 (E_RNA) where: Base-Base interactions energy: -141.463 where: short stacking energy: -75.348 Base-Backbone interact. energy: 0.599 local terms energy: -143.003002 where: bonds (distance) C4'-P energy: -43.770 bonds (distance) P-C4' energy: -39.999 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -21.530 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: 1, replica: 6 ===================================== Write number: 455 Temperature: 0.900000 Total energy: -820.496028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.496028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.496028 (E_RNA) where: Base-Base interactions energy: -551.282 where: short stacking energy: -246.064 Base-Backbone interact. energy: -0.153 local terms energy: -269.061397 where: bonds (distance) C4'-P energy: -49.850 bonds (distance) P-C4' energy: -47.686 flat angles C4'-P-C4' energy: -52.314 flat angles P-C4'-P energy: -36.793 tors. eta vs tors. theta energy: -82.418 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: 3 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -766.809747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.809747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.809747 (E_RNA) where: Base-Base interactions energy: -546.760 where: short stacking energy: -228.495 Base-Backbone interact. energy: -0.710 local terms energy: -219.339782 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -38.200 flat angles C4'-P-C4' energy: -47.225 flat angles P-C4'-P energy: -33.800 tors. eta vs tors. theta energy: -65.718 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: 3, replica: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -725.210852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.210852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.210852 (E_RNA) where: Base-Base interactions energy: -487.275 where: short stacking energy: -203.578 Base-Backbone interact. energy: -0.374 local terms energy: -237.562282 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -51.846 flat angles C4'-P-C4' energy: -47.070 flat angles P-C4'-P energy: -32.937 tors. eta vs tors. theta energy: -65.719 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: 4, replica: 2 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -737.380608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.380608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.380608 (E_RNA) where: Base-Base interactions energy: -499.893 where: short stacking energy: -223.864 Base-Backbone interact. energy: -0.829 local terms energy: -236.658129 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -47.957 flat angles C4'-P-C4' energy: -47.121 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -67.211 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: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -677.578912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.578912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.578912 (E_RNA) where: Base-Base interactions energy: -463.439 where: short stacking energy: -189.084 Base-Backbone interact. energy: -0.304 local terms energy: -213.836274 where: bonds (distance) C4'-P energy: -36.737 bonds (distance) P-C4' energy: -41.471 flat angles C4'-P-C4' energy: -46.454 flat angles P-C4'-P energy: -30.096 tors. eta vs tors. theta energy: -59.078 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: 6, replica: 4 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -640.293560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.293560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.293560 (E_RNA) where: Base-Base interactions energy: -430.177 where: short stacking energy: -205.508 Base-Backbone interact. energy: -0.230 local terms energy: -209.886831 where: bonds (distance) C4'-P energy: -37.336 bonds (distance) P-C4' energy: -46.139 flat angles C4'-P-C4' energy: -37.677 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -55.721 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: 5 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -484.683393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.683393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.683393 (E_RNA) where: Base-Base interactions energy: -316.982 where: short stacking energy: -137.782 Base-Backbone interact. energy: -0.097 local terms energy: -167.604454 where: bonds (distance) C4'-P energy: -32.411 bonds (distance) P-C4' energy: -41.602 flat angles C4'-P-C4' energy: -36.509 flat angles P-C4'-P energy: -25.929 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: 8, replica: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -446.762055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.762055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.762055 (E_RNA) where: Base-Base interactions energy: -303.552 where: short stacking energy: -116.735 Base-Backbone interact. energy: 1.258 local terms energy: -144.468008 where: bonds (distance) C4'-P energy: -25.995 bonds (distance) P-C4' energy: -33.687 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -18.055 tors. eta vs tors. theta energy: -22.126 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: 7 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -222.484070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.484070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.484070 (E_RNA) where: Base-Base interactions energy: -88.227 where: short stacking energy: -57.559 Base-Backbone interact. energy: -0.877 local terms energy: -133.380733 where: bonds (distance) C4'-P energy: -32.799 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -39.355 flat angles P-C4'-P energy: -21.841 tors. eta vs tors. theta energy: 3.716 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: 455 Temperature: 1.350000 Total energy: -270.663836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.663836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.663836 (E_RNA) where: Base-Base interactions energy: -127.662 where: short stacking energy: -73.400 Base-Backbone interact. energy: -0.591 local terms energy: -142.410562 where: bonds (distance) C4'-P energy: -33.761 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -38.165 flat angles P-C4'-P energy: -22.119 tors. eta vs tors. theta energy: -5.906 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: 1, replica: 6 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -809.548968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -809.548968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -809.548968 (E_RNA) where: Base-Base interactions energy: -546.827 where: short stacking energy: -246.164 Base-Backbone interact. energy: -0.465 local terms energy: -262.256265 where: bonds (distance) C4'-P energy: -46.662 bonds (distance) P-C4' energy: -52.381 flat angles C4'-P-C4' energy: -53.203 flat angles P-C4'-P energy: -35.450 tors. eta vs tors. theta energy: -74.561 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: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -783.531925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.531925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.531925 (E_RNA) where: Base-Base interactions energy: -534.631 where: short stacking energy: -219.975 Base-Backbone interact. energy: -1.187 local terms energy: -247.713849 where: bonds (distance) C4'-P energy: -48.091 bonds (distance) P-C4' energy: -49.007 flat angles C4'-P-C4' energy: -50.369 flat angles P-C4'-P energy: -32.750 tors. eta vs tors. theta energy: -67.496 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: 3, replica: 2 ===================================== Write number: 456 Temperature: 1.000000 Total energy: -737.678792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.678792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.678792 (E_RNA) where: Base-Base interactions energy: -497.413 where: short stacking energy: -224.583 Base-Backbone interact. energy: -0.568 local terms energy: -239.697325 where: bonds (distance) C4'-P energy: -47.772 bonds (distance) P-C4' energy: -39.163 flat angles C4'-P-C4' energy: -48.457 flat angles P-C4'-P energy: -40.410 tors. eta vs tors. theta energy: -63.895 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: 4, replica: 10 ===================================== Write number: 456 Temperature: 1.050000 Total energy: -693.934805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.934805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.934805 (E_RNA) where: Base-Base interactions energy: -475.535 where: short stacking energy: -196.550 Base-Backbone interact. energy: -0.522 local terms energy: -217.877548 where: bonds (distance) C4'-P energy: -42.554 bonds (distance) P-C4' energy: -37.958 flat angles C4'-P-C4' energy: -46.742 flat angles P-C4'-P energy: -26.503 tors. eta vs tors. theta energy: -64.121 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: 5, replica: 9 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -702.816559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.816559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.816559 (E_RNA) where: Base-Base interactions energy: -485.642 where: short stacking energy: -198.500 Base-Backbone interact. energy: -0.919 local terms energy: -216.255104 where: bonds (distance) C4'-P energy: -42.746 bonds (distance) P-C4' energy: -45.415 flat angles C4'-P-C4' energy: -40.144 flat angles P-C4'-P energy: -34.701 tors. eta vs tors. theta energy: -53.249 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: 4 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -612.656268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.656268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.656268 (E_RNA) where: Base-Base interactions energy: -429.353 where: short stacking energy: -188.359 Base-Backbone interact. energy: -0.317 local terms energy: -182.986416 where: bonds (distance) C4'-P energy: -18.971 bonds (distance) P-C4' energy: -48.321 flat angles C4'-P-C4' energy: -41.753 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -48.122 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: 456 Temperature: 1.200000 Total energy: -517.721228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.721228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.721228 (E_RNA) where: Base-Base interactions energy: -332.274 where: short stacking energy: -154.940 Base-Backbone interact. energy: -1.454 local terms energy: -183.993854 where: bonds (distance) C4'-P energy: -35.617 bonds (distance) P-C4' energy: -43.572 flat angles C4'-P-C4' energy: -46.086 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -31.747 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: 8, replica: 5 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -487.692798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.692798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.692798 (E_RNA) where: Base-Base interactions energy: -316.605 where: short stacking energy: -132.663 Base-Backbone interact. energy: 3.441 local terms energy: -174.528262 where: bonds (distance) C4'-P energy: -39.588 bonds (distance) P-C4' energy: -50.312 flat angles C4'-P-C4' energy: -37.567 flat angles P-C4'-P energy: -26.647 tors. eta vs tors. theta energy: -20.414 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: 9, replica: 8 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -273.615039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.615039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.615039 (E_RNA) where: Base-Base interactions energy: -129.085 where: short stacking energy: -79.970 Base-Backbone interact. energy: 0.571 local terms energy: -145.100563 where: bonds (distance) C4'-P energy: -32.536 bonds (distance) P-C4' energy: -40.488 flat angles C4'-P-C4' energy: -39.946 flat angles P-C4'-P energy: -26.499 tors. eta vs tors. theta energy: -5.632 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: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -209.078408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.078408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.078408 (E_RNA) where: Base-Base interactions energy: -80.431 where: short stacking energy: -68.247 Base-Backbone interact. energy: -0.277 local terms energy: -128.370210 where: bonds (distance) C4'-P energy: -34.925 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -19.519 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: 1, replica: 6 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -827.815795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.815795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.815795 (E_RNA) where: Base-Base interactions energy: -567.927 where: short stacking energy: -254.095 Base-Backbone interact. energy: -0.435 local terms energy: -259.454378 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -51.821 flat angles P-C4'-P energy: -32.876 tors. eta vs tors. theta energy: -80.455 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: 3 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -789.339157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.339157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.339157 (E_RNA) where: Base-Base interactions energy: -553.291 where: short stacking energy: -223.385 Base-Backbone interact. energy: -1.775 local terms energy: -234.273061 where: bonds (distance) C4'-P energy: -39.346 bonds (distance) P-C4' energy: -44.212 flat angles C4'-P-C4' energy: -47.277 flat angles P-C4'-P energy: -33.845 tors. eta vs tors. theta energy: -69.594 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: 3, replica: 2 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -741.885991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.885991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.885991 (E_RNA) where: Base-Base interactions energy: -508.938 where: short stacking energy: -221.492 Base-Backbone interact. energy: -0.185 local terms energy: -232.763610 where: bonds (distance) C4'-P energy: -42.153 bonds (distance) P-C4' energy: -41.604 flat angles C4'-P-C4' energy: -51.559 flat angles P-C4'-P energy: -35.069 tors. eta vs tors. theta energy: -62.379 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: 4, replica: 10 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -710.712625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.712625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.712625 (E_RNA) where: Base-Base interactions energy: -478.065 where: short stacking energy: -220.055 Base-Backbone interact. energy: -0.090 local terms energy: -232.557061 where: bonds (distance) C4'-P energy: -43.373 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -51.393 flat angles P-C4'-P energy: -24.819 tors. eta vs tors. theta energy: -68.742 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: 457 Temperature: 1.100000 Total energy: -688.111288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.111288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.111288 (E_RNA) where: Base-Base interactions energy: -490.539 where: short stacking energy: -199.109 Base-Backbone interact. energy: 1.393 local terms energy: -198.965592 where: bonds (distance) C4'-P energy: -33.905 bonds (distance) P-C4' energy: -35.497 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -51.050 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: 457 Temperature: 1.150000 Total energy: -646.971494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.971494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.971494 (E_RNA) where: Base-Base interactions energy: -435.325 where: short stacking energy: -198.843 Base-Backbone interact. energy: -0.277 local terms energy: -211.370005 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -35.570 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -31.898 tors. eta vs tors. theta energy: -56.093 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: 1 ===================================== Write number: 457 Temperature: 1.200000 Total energy: -514.757850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.757850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.757850 (E_RNA) where: Base-Base interactions energy: -347.177 where: short stacking energy: -146.595 Base-Backbone interact. energy: -0.347 local terms energy: -167.233111 where: bonds (distance) C4'-P energy: -39.749 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -37.195 flat angles P-C4'-P energy: -22.451 tors. eta vs tors. theta energy: -27.970 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: 8, replica: 8 ===================================== Write number: 457 Temperature: 1.250000 Total energy: -278.704212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.704212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.704212 (E_RNA) where: Base-Base interactions energy: -130.837 where: short stacking energy: -85.005 Base-Backbone interact. energy: -0.589 local terms energy: -147.278061 where: bonds (distance) C4'-P energy: -41.464 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -20.269 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: 9, replica: 5 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -434.330981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.330981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.330981 (E_RNA) where: Base-Base interactions energy: -258.048 where: short stacking energy: -118.128 Base-Backbone interact. energy: 0.210 local terms energy: -176.493547 where: bonds (distance) C4'-P energy: -48.748 bonds (distance) P-C4' energy: -39.407 flat angles C4'-P-C4' energy: -43.405 flat angles P-C4'-P energy: -22.123 tors. eta vs tors. theta energy: -22.810 Dist. restrs. and SS energy: 0.000 (S_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: 457 Temperature: 1.350000 Total energy: -205.359651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.359651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.359651 (E_RNA) where: Base-Base interactions energy: -59.935 where: short stacking energy: -53.521 Base-Backbone interact. energy: 4.539 local terms energy: -149.963982 where: bonds (distance) C4'-P energy: -41.102 bonds (distance) P-C4' energy: -35.457 flat angles C4'-P-C4' energy: -45.972 flat angles P-C4'-P energy: -32.182 tors. eta vs tors. theta energy: 4.750 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: 1, replica: 6 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -815.506630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.506630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.506630 (E_RNA) where: Base-Base interactions energy: -573.765 where: short stacking energy: -253.712 Base-Backbone interact. energy: -0.966 local terms energy: -240.775199 where: bonds (distance) C4'-P energy: -44.566 bonds (distance) P-C4' energy: -38.264 flat angles C4'-P-C4' energy: -50.902 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -80.939 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: 2, replica: 3 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -795.272434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.272434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.272434 (E_RNA) where: Base-Base interactions energy: -567.487 where: short stacking energy: -228.582 Base-Backbone interact. energy: -1.302 local terms energy: -226.483922 where: bonds (distance) C4'-P energy: -46.272 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -31.823 tors. eta vs tors. theta energy: -65.936 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: 3, replica: 10 ===================================== Write number: 458 Temperature: 1.000000 Total energy: -710.314001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.314001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.314001 (E_RNA) where: Base-Base interactions energy: -483.531 where: short stacking energy: -207.563 Base-Backbone interact. energy: -0.488 local terms energy: -226.294276 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -50.658 flat angles C4'-P-C4' energy: -50.282 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -58.165 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: 2 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -719.632905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.632905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.632905 (E_RNA) where: Base-Base interactions energy: -495.883 where: short stacking energy: -219.210 Base-Backbone interact. energy: -1.501 local terms energy: -222.249049 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -42.501 flat angles C4'-P-C4' energy: -48.420 flat angles P-C4'-P energy: -31.560 tors. eta vs tors. theta energy: -62.466 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: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -646.076253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.076253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.076253 (E_RNA) where: Base-Base interactions energy: -434.513 where: short stacking energy: -191.617 Base-Backbone interact. energy: -2.592 local terms energy: -208.971953 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -40.598 flat angles P-C4'-P energy: -32.022 tors. eta vs tors. theta energy: -47.794 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: 458 Temperature: 1.150000 Total energy: -620.621449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.621449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.621449 (E_RNA) where: Base-Base interactions energy: -422.372 where: short stacking energy: -166.406 Base-Backbone interact. energy: -0.482 local terms energy: -197.767231 where: bonds (distance) C4'-P energy: -36.510 bonds (distance) P-C4' energy: -45.681 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -26.332 tors. eta vs tors. theta energy: -47.635 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: 7, replica: 1 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -511.607708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.607708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.607708 (E_RNA) where: Base-Base interactions energy: -344.204 where: short stacking energy: -160.227 Base-Backbone interact. energy: -1.749 local terms energy: -165.654748 where: bonds (distance) C4'-P energy: -42.861 bonds (distance) P-C4' energy: -34.637 flat angles C4'-P-C4' energy: -30.830 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -29.090 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: 8, replica: 8 ===================================== Write number: 458 Temperature: 1.250000 Total energy: -295.255946 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.255946 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.255946 (E_RNA) where: Base-Base interactions energy: -146.223 where: short stacking energy: -100.948 Base-Backbone interact. energy: 0.110 local terms energy: -149.142685 where: bonds (distance) C4'-P energy: -28.206 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -32.323 flat angles P-C4'-P energy: -28.505 tors. eta vs tors. theta energy: -16.348 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: 9, replica: 5 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -456.929200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.929200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.929200 (E_RNA) where: Base-Base interactions energy: -300.268 where: short stacking energy: -115.941 Base-Backbone interact. energy: -1.069 local terms energy: -155.591522 where: bonds (distance) C4'-P energy: -33.911 bonds (distance) P-C4' energy: -41.930 flat angles C4'-P-C4' energy: -38.774 flat angles P-C4'-P energy: -21.608 tors. eta vs tors. theta energy: -19.368 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: 10, replica: 7 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -198.045400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.045400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.045400 (E_RNA) where: Base-Base interactions energy: -74.477 where: short stacking energy: -66.592 Base-Backbone interact. energy: 0.945 local terms energy: -124.513289 where: bonds (distance) C4'-P energy: -36.601 bonds (distance) P-C4' energy: -30.658 flat angles C4'-P-C4' energy: -31.818 flat angles P-C4'-P energy: -25.211 tors. eta vs tors. theta energy: -0.225 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: 1, replica: 6 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -817.982525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.982525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.982525 (E_RNA) where: Base-Base interactions energy: -565.208 where: short stacking energy: -248.367 Base-Backbone interact. energy: -0.290 local terms energy: -252.484575 where: bonds (distance) C4'-P energy: -41.400 bonds (distance) P-C4' energy: -51.663 flat angles C4'-P-C4' energy: -47.810 flat angles P-C4'-P energy: -38.568 tors. eta vs tors. theta energy: -73.043 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: 2, replica: 3 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -791.329427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.329427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.329427 (E_RNA) where: Base-Base interactions energy: -551.632 where: short stacking energy: -228.228 Base-Backbone interact. energy: 1.558 local terms energy: -241.255506 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -51.943 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -26.526 tors. eta vs tors. theta energy: -71.794 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: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -726.531390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.531390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.531390 (E_RNA) where: Base-Base interactions energy: -494.922 where: short stacking energy: -218.414 Base-Backbone interact. energy: -0.705 local terms energy: -230.904782 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -42.978 flat angles C4'-P-C4' energy: -48.737 flat angles P-C4'-P energy: -29.317 tors. eta vs tors. theta energy: -68.211 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: 4, replica: 2 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -698.731556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.731556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.731556 (E_RNA) where: Base-Base interactions energy: -489.548 where: short stacking energy: -215.568 Base-Backbone interact. energy: -0.315 local terms energy: -208.868933 where: bonds (distance) C4'-P energy: -35.584 bonds (distance) P-C4' energy: -37.451 flat angles C4'-P-C4' energy: -44.293 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -63.991 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -646.768410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.768410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.768410 (E_RNA) where: Base-Base interactions energy: -437.879 where: short stacking energy: -185.518 Base-Backbone interact. energy: 0.516 local terms energy: -209.405517 where: bonds (distance) C4'-P energy: -34.671 bonds (distance) P-C4' energy: -45.435 flat angles C4'-P-C4' energy: -51.078 flat angles P-C4'-P energy: -26.356 tors. eta vs tors. theta energy: -51.866 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: 459 Temperature: 1.150000 Total energy: -639.688184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.688184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.688184 (E_RNA) where: Base-Base interactions energy: -434.166 where: short stacking energy: -181.920 Base-Backbone interact. energy: -0.097 local terms energy: -205.425491 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -44.008 flat angles C4'-P-C4' energy: -42.368 flat angles P-C4'-P energy: -24.380 tors. eta vs tors. theta energy: -50.334 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: 7, replica: 1 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -524.366581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.366581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.366581 (E_RNA) where: Base-Base interactions energy: -342.643 where: short stacking energy: -153.784 Base-Backbone interact. energy: -0.386 local terms energy: -181.337847 where: bonds (distance) C4'-P energy: -38.732 bonds (distance) P-C4' energy: -35.216 flat angles C4'-P-C4' energy: -40.441 flat angles P-C4'-P energy: -25.534 tors. eta vs tors. theta energy: -41.415 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -465.687804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.687804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.687804 (E_RNA) where: Base-Base interactions energy: -326.158 where: short stacking energy: -128.786 Base-Backbone interact. energy: -0.639 local terms energy: -138.891342 where: bonds (distance) C4'-P energy: -31.875 bonds (distance) P-C4' energy: -29.879 flat angles C4'-P-C4' energy: -32.564 flat angles P-C4'-P energy: -19.834 tors. eta vs tors. theta energy: -24.739 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: 459 Temperature: 1.300000 Total energy: -291.546119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.546119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.546119 (E_RNA) where: Base-Base interactions energy: -151.751 where: short stacking energy: -85.842 Base-Backbone interact. energy: -0.335 local terms energy: -139.460189 where: bonds (distance) C4'-P energy: -41.555 bonds (distance) P-C4' energy: -37.309 flat angles C4'-P-C4' energy: -31.695 flat angles P-C4'-P energy: -23.229 tors. eta vs tors. theta energy: -5.673 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: 7 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -209.714410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.714410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.714410 (E_RNA) where: Base-Base interactions energy: -73.688 where: short stacking energy: -72.542 Base-Backbone interact. energy: -0.886 local terms energy: -135.140022 where: bonds (distance) C4'-P energy: -38.179 bonds (distance) P-C4' energy: -41.280 flat angles C4'-P-C4' energy: -39.890 flat angles P-C4'-P energy: -16.706 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: 1, replica: 6 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -822.978980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -822.978980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -822.978980 (E_RNA) where: Base-Base interactions energy: -565.667 where: short stacking energy: -244.200 Base-Backbone interact. energy: -0.114 local terms energy: -257.198419 where: bonds (distance) C4'-P energy: -44.525 bonds (distance) P-C4' energy: -53.447 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -39.443 tors. eta vs tors. theta energy: -73.271 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: 2, replica: 3 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -801.418049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.418049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.418049 (E_RNA) where: Base-Base interactions energy: -554.368 where: short stacking energy: -224.986 Base-Backbone interact. energy: -1.162 local terms energy: -245.887973 where: bonds (distance) C4'-P energy: -36.075 bonds (distance) P-C4' energy: -53.346 flat angles C4'-P-C4' energy: -53.255 flat angles P-C4'-P energy: -36.065 tors. eta vs tors. theta energy: -67.148 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: 3, replica: 2 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -740.607901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.607901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.607901 (E_RNA) where: Base-Base interactions energy: -517.025 where: short stacking energy: -208.520 Base-Backbone interact. energy: -0.643 local terms energy: -222.940002 where: bonds (distance) C4'-P energy: -41.938 bonds (distance) P-C4' energy: -43.028 flat angles C4'-P-C4' energy: -45.092 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -64.642 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: 460 Temperature: 1.050000 Total energy: -701.421042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.421042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.421042 (E_RNA) where: Base-Base interactions energy: -481.213 where: short stacking energy: -211.995 Base-Backbone interact. energy: 0.390 local terms energy: -220.598020 where: bonds (distance) C4'-P energy: -37.672 bonds (distance) P-C4' energy: -47.409 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -31.340 tors. eta vs tors. theta energy: -57.009 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: 9 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -678.248550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.248550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.248550 (E_RNA) where: Base-Base interactions energy: -463.818 where: short stacking energy: -193.524 Base-Backbone interact. energy: -0.096 local terms energy: -214.334661 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -33.399 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -31.400 tors. eta vs tors. theta energy: -61.891 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: 6, replica: 4 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -651.013923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.013923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.013923 (E_RNA) where: Base-Base interactions energy: -432.426 where: short stacking energy: -183.746 Base-Backbone interact. energy: 2.093 local terms energy: -220.681344 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -44.590 flat angles C4'-P-C4' energy: -41.624 flat angles P-C4'-P energy: -38.064 tors. eta vs tors. theta energy: -58.018 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: 1 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -514.680240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.680240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.680240 (E_RNA) where: Base-Base interactions energy: -344.029 where: short stacking energy: -162.347 Base-Backbone interact. energy: -0.654 local terms energy: -169.997271 where: bonds (distance) C4'-P energy: -28.802 bonds (distance) P-C4' energy: -35.662 flat angles C4'-P-C4' energy: -39.767 flat angles P-C4'-P energy: -32.743 tors. eta vs tors. theta energy: -33.023 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: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -458.517638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.517638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.517638 (E_RNA) where: Base-Base interactions energy: -313.388 where: short stacking energy: -121.622 Base-Backbone interact. energy: -0.458 local terms energy: -144.671829 where: bonds (distance) C4'-P energy: -32.785 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -37.690 flat angles P-C4'-P energy: -18.879 tors. eta vs tors. theta energy: -16.779 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: 460 Temperature: 1.300000 Total energy: -292.079792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.079792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.079792 (E_RNA) where: Base-Base interactions energy: -155.490 where: short stacking energy: -76.055 Base-Backbone interact. energy: -1.791 local terms energy: -134.799279 where: bonds (distance) C4'-P energy: -31.627 bonds (distance) P-C4' energy: -50.488 flat angles C4'-P-C4' energy: -24.722 flat angles P-C4'-P energy: -22.037 tors. eta vs tors. theta energy: -5.927 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: 7 ===================================== Write number: 460 Temperature: 1.350000 Total energy: -197.424848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.424848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.424848 (E_RNA) where: Base-Base interactions energy: -80.606 where: short stacking energy: -72.585 Base-Backbone interact. energy: 0.379 local terms energy: -117.197574 where: bonds (distance) C4'-P energy: -32.012 bonds (distance) P-C4' energy: -37.687 flat angles C4'-P-C4' energy: -32.790 flat angles P-C4'-P energy: -15.425 tors. eta vs tors. theta energy: 0.717 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: 1, replica: 6 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -820.140942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -820.140942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -820.140942 (E_RNA) where: Base-Base interactions energy: -567.060 where: short stacking energy: -251.716 Base-Backbone interact. energy: -0.088 local terms energy: -252.992822 where: bonds (distance) C4'-P energy: -48.526 bonds (distance) P-C4' energy: -47.912 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -32.734 tors. eta vs tors. theta energy: -77.481 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: 3 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -787.379156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.379156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.379156 (E_RNA) where: Base-Base interactions energy: -551.726 where: short stacking energy: -233.317 Base-Backbone interact. energy: -1.380 local terms energy: -234.273180 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -48.455 flat angles C4'-P-C4' energy: -46.702 flat angles P-C4'-P energy: -31.014 tors. eta vs tors. theta energy: -70.114 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: 3, replica: 2 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -747.004261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.004261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.004261 (E_RNA) where: Base-Base interactions energy: -505.717 where: short stacking energy: -209.936 Base-Backbone interact. energy: -0.025 local terms energy: -241.261920 where: bonds (distance) C4'-P energy: -42.352 bonds (distance) P-C4' energy: -53.266 flat angles C4'-P-C4' energy: -43.979 flat angles P-C4'-P energy: -36.371 tors. eta vs tors. theta energy: -65.294 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: 4, replica: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -716.603996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.603996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.603996 (E_RNA) where: Base-Base interactions energy: -497.196 where: short stacking energy: -211.793 Base-Backbone interact. energy: -0.838 local terms energy: -218.570103 where: bonds (distance) C4'-P energy: -35.319 bonds (distance) P-C4' energy: -41.346 flat angles C4'-P-C4' energy: -47.590 flat angles P-C4'-P energy: -31.408 tors. eta vs tors. theta energy: -62.907 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: 5, replica: 9 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -654.135788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.135788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.135788 (E_RNA) where: Base-Base interactions energy: -471.438 where: short stacking energy: -182.123 Base-Backbone interact. energy: -0.696 local terms energy: -182.001453 where: bonds (distance) C4'-P energy: -31.408 bonds (distance) P-C4' energy: -38.879 flat angles C4'-P-C4' energy: -40.204 flat angles P-C4'-P energy: -28.483 tors. eta vs tors. theta energy: -43.026 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: 6, replica: 4 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -625.756939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.756939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.756939 (E_RNA) where: Base-Base interactions energy: -418.723 where: short stacking energy: -167.334 Base-Backbone interact. energy: 0.765 local terms energy: -207.798874 where: bonds (distance) C4'-P energy: -39.910 bonds (distance) P-C4' energy: -49.322 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -50.407 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: 7, replica: 1 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -547.245670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.245670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.245670 (E_RNA) where: Base-Base interactions energy: -362.698 where: short stacking energy: -167.890 Base-Backbone interact. energy: -0.204 local terms energy: -184.344522 where: bonds (distance) C4'-P energy: -29.580 bonds (distance) P-C4' energy: -42.001 flat angles C4'-P-C4' energy: -44.933 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -38.133 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -463.269388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.269388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.269388 (E_RNA) where: Base-Base interactions energy: -288.496 where: short stacking energy: -132.660 Base-Backbone interact. energy: 1.147 local terms energy: -175.921125 where: bonds (distance) C4'-P energy: -40.450 bonds (distance) P-C4' energy: -40.007 flat angles C4'-P-C4' energy: -36.479 flat angles P-C4'-P energy: -33.983 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: 9, replica: 8 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -269.646865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.646865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.646865 (E_RNA) where: Base-Base interactions energy: -131.727 where: short stacking energy: -81.329 Base-Backbone interact. energy: 0.241 local terms energy: -138.160527 where: bonds (distance) C4'-P energy: -36.344 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -31.820 flat angles P-C4'-P energy: -22.732 tors. eta vs tors. theta energy: 0.053 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -228.713015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.713015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.713015 (E_RNA) where: Base-Base interactions energy: -103.761 where: short stacking energy: -55.519 Base-Backbone interact. energy: -1.145 local terms energy: -123.807590 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -46.902 flat angles C4'-P-C4' energy: -29.403 flat angles P-C4'-P energy: -11.444 tors. eta vs tors. theta energy: -2.010 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: 6 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -832.547333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.547333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.547333 (E_RNA) where: Base-Base interactions energy: -576.281 where: short stacking energy: -249.162 Base-Backbone interact. energy: -0.114 local terms energy: -256.152739 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -52.995 flat angles P-C4'-P energy: -40.243 tors. eta vs tors. theta energy: -75.090 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: 2, replica: 3 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -776.090347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.090347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.090347 (E_RNA) where: Base-Base interactions energy: -542.797 where: short stacking energy: -219.239 Base-Backbone interact. energy: -0.422 local terms energy: -232.871761 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -49.195 flat angles C4'-P-C4' energy: -48.320 flat angles P-C4'-P energy: -25.814 tors. eta vs tors. theta energy: -69.060 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: 3, replica: 10 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -716.703174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.703174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.703174 (E_RNA) where: Base-Base interactions energy: -504.678 where: short stacking energy: -215.812 Base-Backbone interact. energy: -0.016 local terms energy: -212.009178 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -32.445 flat angles C4'-P-C4' energy: -42.761 flat angles P-C4'-P energy: -32.727 tors. eta vs tors. theta energy: -65.620 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: 4, replica: 2 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -725.811052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.811052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.811052 (E_RNA) where: Base-Base interactions energy: -500.460 where: short stacking energy: -213.372 Base-Backbone interact. energy: -0.380 local terms energy: -224.971249 where: bonds (distance) C4'-P energy: -36.071 bonds (distance) P-C4' energy: -45.666 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -33.293 tors. eta vs tors. theta energy: -65.573 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: 9 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -646.885362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.885362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.885362 (E_RNA) where: Base-Base interactions energy: -451.834 where: short stacking energy: -189.420 Base-Backbone interact. energy: 0.158 local terms energy: -195.208751 where: bonds (distance) C4'-P energy: -37.627 bonds (distance) P-C4' energy: -36.538 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -50.983 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: 4 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -661.897440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.897440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.897440 (E_RNA) where: Base-Base interactions energy: -455.769 where: short stacking energy: -208.936 Base-Backbone interact. energy: -0.706 local terms energy: -205.422560 where: bonds (distance) C4'-P energy: -42.108 bonds (distance) P-C4' energy: -33.365 flat angles C4'-P-C4' energy: -37.472 flat angles P-C4'-P energy: -28.132 tors. eta vs tors. theta energy: -64.346 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: 5 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -526.828687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.828687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.828687 (E_RNA) where: Base-Base interactions energy: -333.310 where: short stacking energy: -141.220 Base-Backbone interact. energy: -1.656 local terms energy: -191.862922 where: bonds (distance) C4'-P energy: -43.775 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -47.955 flat angles P-C4'-P energy: -25.756 tors. eta vs tors. theta energy: -37.364 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: 8, replica: 1 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -504.916595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.916595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.916595 (E_RNA) where: Base-Base interactions energy: -327.734 where: short stacking energy: -158.184 Base-Backbone interact. energy: 0.599 local terms energy: -177.781454 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -42.029 flat angles C4'-P-C4' energy: -48.287 flat angles P-C4'-P energy: -22.194 tors. eta vs tors. theta energy: -32.887 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: 9, replica: 8 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -284.529718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.529718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.529718 (E_RNA) where: Base-Base interactions energy: -148.476 where: short stacking energy: -88.023 Base-Backbone interact. energy: 1.143 local terms energy: -137.196488 where: bonds (distance) C4'-P energy: -40.007 bonds (distance) P-C4' energy: -36.034 flat angles C4'-P-C4' energy: -35.188 flat angles P-C4'-P energy: -25.157 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: 10, replica: 7 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -199.328926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.328926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.328926 (E_RNA) where: Base-Base interactions energy: -78.413 where: short stacking energy: -73.070 Base-Backbone interact. energy: -1.457 local terms energy: -119.459237 where: bonds (distance) C4'-P energy: -42.514 bonds (distance) P-C4' energy: -26.928 flat angles C4'-P-C4' energy: -32.386 flat angles P-C4'-P energy: -23.525 tors. eta vs tors. theta energy: 5.894 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: 1, replica: 6 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -821.015050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.015050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.015050 (E_RNA) where: Base-Base interactions energy: -557.516 where: short stacking energy: -255.561 Base-Backbone interact. energy: -1.061 local terms energy: -262.438306 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -49.521 flat angles C4'-P-C4' energy: -55.619 flat angles P-C4'-P energy: -35.961 tors. eta vs tors. theta energy: -81.462 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: 2, replica: 3 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -772.051263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.051263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.051263 (E_RNA) where: Base-Base interactions energy: -542.517 where: short stacking energy: -222.074 Base-Backbone interact. energy: -0.984 local terms energy: -228.550984 where: bonds (distance) C4'-P energy: -48.956 bonds (distance) P-C4' energy: -37.194 flat angles C4'-P-C4' energy: -46.711 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -65.660 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: 463 Temperature: 1.000000 Total energy: -728.889302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.889302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.889302 (E_RNA) where: Base-Base interactions energy: -506.810 where: short stacking energy: -219.384 Base-Backbone interact. energy: -0.560 local terms energy: -221.520121 where: bonds (distance) C4'-P energy: -48.756 bonds (distance) P-C4' energy: -36.301 flat angles C4'-P-C4' energy: -46.205 flat angles P-C4'-P energy: -26.729 tors. eta vs tors. theta energy: -63.529 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: 2 ===================================== Write number: 463 Temperature: 1.050000 Total energy: -715.213661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.213661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.213661 (E_RNA) where: Base-Base interactions energy: -496.154 where: short stacking energy: -211.302 Base-Backbone interact. energy: -0.405 local terms energy: -218.655139 where: bonds (distance) C4'-P energy: -38.451 bonds (distance) P-C4' energy: -49.065 flat angles C4'-P-C4' energy: -45.715 flat angles P-C4'-P energy: -25.384 tors. eta vs tors. theta energy: -60.041 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: 9 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -650.961270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.961270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.961270 (E_RNA) where: Base-Base interactions energy: -439.751 where: short stacking energy: -189.523 Base-Backbone interact. energy: -0.196 local terms energy: -211.013651 where: bonds (distance) C4'-P energy: -34.795 bonds (distance) P-C4' energy: -45.088 flat angles C4'-P-C4' energy: -45.741 flat angles P-C4'-P energy: -31.283 tors. eta vs tors. theta energy: -54.106 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: 4 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -658.849601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.849601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.849601 (E_RNA) where: Base-Base interactions energy: -458.086 where: short stacking energy: -198.417 Base-Backbone interact. energy: -0.756 local terms energy: -200.007068 where: bonds (distance) C4'-P energy: -39.269 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.612 flat angles P-C4'-P energy: -28.937 tors. eta vs tors. theta energy: -54.702 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: 7, replica: 5 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -570.579195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.579195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.579195 (E_RNA) where: Base-Base interactions energy: -364.173 where: short stacking energy: -171.946 Base-Backbone interact. energy: 1.089 local terms energy: -207.495570 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -48.970 flat angles C4'-P-C4' energy: -48.635 flat angles P-C4'-P energy: -33.225 tors. eta vs tors. theta energy: -42.014 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: 8, replica: 1 ===================================== Write number: 463 Temperature: 1.250000 Total energy: -479.815352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.815352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.815352 (E_RNA) where: Base-Base interactions energy: -311.717 where: short stacking energy: -116.822 Base-Backbone interact. energy: -0.792 local terms energy: -167.306026 where: bonds (distance) C4'-P energy: -36.464 bonds (distance) P-C4' energy: -43.098 flat angles C4'-P-C4' energy: -42.236 flat angles P-C4'-P energy: -19.968 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: 9, replica: 8 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -299.600975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.600975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.600975 (E_RNA) where: Base-Base interactions energy: -156.478 where: short stacking energy: -88.564 Base-Backbone interact. energy: -2.455 local terms energy: -140.667633 where: bonds (distance) C4'-P energy: -36.531 bonds (distance) P-C4' energy: -41.778 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -20.184 tors. eta vs tors. theta energy: 3.489 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: 10, replica: 7 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -236.596394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.596394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.596394 (E_RNA) where: Base-Base interactions energy: -96.894 where: short stacking energy: -58.878 Base-Backbone interact. energy: -1.126 local terms energy: -138.576812 where: bonds (distance) C4'-P energy: -37.758 bonds (distance) P-C4' energy: -39.064 flat angles C4'-P-C4' energy: -38.058 flat angles P-C4'-P energy: -25.216 tors. eta vs tors. theta energy: 1.519 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: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -824.414016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.414016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.414016 (E_RNA) where: Base-Base interactions energy: -572.184 where: short stacking energy: -254.234 Base-Backbone interact. energy: 0.015 local terms energy: -252.245679 where: bonds (distance) C4'-P energy: -46.332 bonds (distance) P-C4' energy: -46.279 flat angles C4'-P-C4' energy: -50.359 flat angles P-C4'-P energy: -35.087 tors. eta vs tors. theta energy: -74.188 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: 2, replica: 3 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -772.815860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.815860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.815860 (E_RNA) where: Base-Base interactions energy: -553.632 where: short stacking energy: -222.272 Base-Backbone interact. energy: 0.449 local terms energy: -219.632706 where: bonds (distance) C4'-P energy: -36.415 bonds (distance) P-C4' energy: -41.187 flat angles C4'-P-C4' energy: -47.450 flat angles P-C4'-P energy: -34.095 tors. eta vs tors. theta energy: -60.487 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: 3, replica: 10 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -720.983553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.983553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.983553 (E_RNA) where: Base-Base interactions energy: -496.899 where: short stacking energy: -220.620 Base-Backbone interact. energy: -0.540 local terms energy: -223.544603 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -34.405 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -30.958 tors. eta vs tors. theta energy: -65.044 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: 4, replica: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -720.193146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.193146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.193146 (E_RNA) where: Base-Base interactions energy: -496.058 where: short stacking energy: -210.408 Base-Backbone interact. energy: -0.826 local terms energy: -223.308792 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -41.631 flat angles C4'-P-C4' energy: -51.045 flat angles P-C4'-P energy: -35.791 tors. eta vs tors. theta energy: -59.974 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: 9 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -649.979472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.979472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.979472 (E_RNA) where: Base-Base interactions energy: -441.610 where: short stacking energy: -191.040 Base-Backbone interact. energy: 0.236 local terms energy: -208.605401 where: bonds (distance) C4'-P energy: -44.690 bonds (distance) P-C4' energy: -43.164 flat angles C4'-P-C4' energy: -36.679 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -53.324 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: 4 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -634.051767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.051767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.051767 (E_RNA) where: Base-Base interactions energy: -426.729 where: short stacking energy: -181.919 Base-Backbone interact. energy: -1.170 local terms energy: -206.153143 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -49.489 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: 7, replica: 5 ===================================== Write number: 464 Temperature: 1.200000 Total energy: -524.155355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.155355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.155355 (E_RNA) where: Base-Base interactions energy: -370.924 where: short stacking energy: -151.137 Base-Backbone interact. energy: -1.159 local terms energy: -152.071845 where: bonds (distance) C4'-P energy: -32.950 bonds (distance) P-C4' energy: -33.626 flat angles C4'-P-C4' energy: -41.228 flat angles P-C4'-P energy: -17.580 tors. eta vs tors. theta energy: -26.689 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: 8, replica: 1 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -467.317504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.317504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.317504 (E_RNA) where: Base-Base interactions energy: -314.564 where: short stacking energy: -128.379 Base-Backbone interact. energy: -0.847 local terms energy: -151.905897 where: bonds (distance) C4'-P energy: -37.704 bonds (distance) P-C4' energy: -36.931 flat angles C4'-P-C4' energy: -33.541 flat angles P-C4'-P energy: -20.496 tors. eta vs tors. theta energy: -23.234 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: 7 ===================================== Write number: 464 Temperature: 1.300000 Total energy: -265.428229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.428229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.428229 (E_RNA) where: Base-Base interactions energy: -132.207 where: short stacking energy: -92.845 Base-Backbone interact. energy: -0.015 local terms energy: -133.206356 where: bonds (distance) C4'-P energy: -31.108 bonds (distance) P-C4' energy: -37.594 flat angles C4'-P-C4' energy: -22.514 flat angles P-C4'-P energy: -28.954 tors. eta vs tors. theta energy: -13.037 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: 464 Temperature: 1.350000 Total energy: -264.296301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.296301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.296301 (E_RNA) where: Base-Base interactions energy: -126.015 where: short stacking energy: -75.877 Base-Backbone interact. energy: 2.376 local terms energy: -140.657285 where: bonds (distance) C4'-P energy: -40.785 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -31.757 flat angles P-C4'-P energy: -23.931 tors. eta vs tors. theta energy: -6.435 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -817.340338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.340338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.340338 (E_RNA) where: Base-Base interactions energy: -548.728 where: short stacking energy: -239.368 Base-Backbone interact. energy: -0.161 local terms energy: -268.451119 where: bonds (distance) C4'-P energy: -52.640 bonds (distance) P-C4' energy: -51.228 flat angles C4'-P-C4' energy: -49.125 flat angles P-C4'-P energy: -39.562 tors. eta vs tors. theta energy: -75.896 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: 2, replica: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -787.472196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.472196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.472196 (E_RNA) where: Base-Base interactions energy: -548.640 where: short stacking energy: -229.204 Base-Backbone interact. energy: -0.804 local terms energy: -238.028356 where: bonds (distance) C4'-P energy: -41.321 bonds (distance) P-C4' energy: -48.445 flat angles C4'-P-C4' energy: -47.833 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -67.423 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: 3, replica: 10 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -731.360130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.360130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.360130 (E_RNA) where: Base-Base interactions energy: -489.462 where: short stacking energy: -226.617 Base-Backbone interact. energy: -1.526 local terms energy: -240.371871 where: bonds (distance) C4'-P energy: -44.971 bonds (distance) P-C4' energy: -40.462 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -36.440 tors. eta vs tors. theta energy: -69.267 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: 4, replica: 2 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -714.457166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.457166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.457166 (E_RNA) where: Base-Base interactions energy: -495.881 where: short stacking energy: -218.437 Base-Backbone interact. energy: -0.758 local terms energy: -217.818478 where: bonds (distance) C4'-P energy: -38.371 bonds (distance) P-C4' energy: -39.876 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -25.617 tors. eta vs tors. theta energy: -62.652 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: 5, replica: 9 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -665.386559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.386559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.386559 (E_RNA) where: Base-Base interactions energy: -449.289 where: short stacking energy: -189.096 Base-Backbone interact. energy: 0.998 local terms energy: -217.096465 where: bonds (distance) C4'-P energy: -38.197 bonds (distance) P-C4' energy: -47.249 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -32.714 tors. eta vs tors. theta energy: -52.978 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: 4 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -630.939283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.939283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.939283 (E_RNA) where: Base-Base interactions energy: -413.697 where: short stacking energy: -170.346 Base-Backbone interact. energy: 0.749 local terms energy: -217.991456 where: bonds (distance) C4'-P energy: -46.061 bonds (distance) P-C4' energy: -46.035 flat angles C4'-P-C4' energy: -45.546 flat angles P-C4'-P energy: -30.780 tors. eta vs tors. theta energy: -49.571 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: 5 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -549.280704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.280704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.280704 (E_RNA) where: Base-Base interactions energy: -380.341 where: short stacking energy: -158.705 Base-Backbone interact. energy: -1.175 local terms energy: -167.765046 where: bonds (distance) C4'-P energy: -31.468 bonds (distance) P-C4' energy: -38.680 flat angles C4'-P-C4' energy: -41.224 flat angles P-C4'-P energy: -24.667 tors. eta vs tors. theta energy: -31.726 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: 1 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -467.559243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.559243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.559243 (E_RNA) where: Base-Base interactions energy: -295.934 where: short stacking energy: -115.431 Base-Backbone interact. energy: -0.759 local terms energy: -170.866024 where: bonds (distance) C4'-P energy: -32.565 bonds (distance) P-C4' energy: -39.265 flat angles C4'-P-C4' energy: -40.736 flat angles P-C4'-P energy: -34.717 tors. eta vs tors. theta energy: -23.582 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: 9, replica: 7 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -266.198139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.198139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.198139 (E_RNA) where: Base-Base interactions energy: -136.388 where: short stacking energy: -81.384 Base-Backbone interact. energy: -1.385 local terms energy: -128.424861 where: bonds (distance) C4'-P energy: -32.849 bonds (distance) P-C4' energy: -34.672 flat angles C4'-P-C4' energy: -38.427 flat angles P-C4'-P energy: -14.957 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: 10, replica: 8 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -262.709845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.709845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.709845 (E_RNA) where: Base-Base interactions energy: -126.549 where: short stacking energy: -81.728 Base-Backbone interact. energy: -0.736 local terms energy: -135.424401 where: bonds (distance) C4'-P energy: -45.549 bonds (distance) P-C4' energy: -25.004 flat angles C4'-P-C4' energy: -35.585 flat angles P-C4'-P energy: -17.020 tors. eta vs tors. theta energy: -12.265 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: 6 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -817.943013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -817.943013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -817.943013 (E_RNA) where: Base-Base interactions energy: -544.347 where: short stacking energy: -245.866 Base-Backbone interact. energy: -0.234 local terms energy: -273.361889 where: bonds (distance) C4'-P energy: -44.203 bonds (distance) P-C4' energy: -53.721 flat angles C4'-P-C4' energy: -55.458 flat angles P-C4'-P energy: -41.537 tors. eta vs tors. theta energy: -78.444 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: 2, replica: 3 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -765.110961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.110961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.110961 (E_RNA) where: Base-Base interactions energy: -549.023 where: short stacking energy: -223.097 Base-Backbone interact. energy: 5.001 local terms energy: -221.088642 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -42.188 flat angles C4'-P-C4' energy: -48.775 flat angles P-C4'-P energy: -25.307 tors. eta vs tors. theta energy: -64.333 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: 466 Temperature: 1.000000 Total energy: -728.005931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.005931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.005931 (E_RNA) where: Base-Base interactions energy: -487.728 where: short stacking energy: -218.182 Base-Backbone interact. energy: -0.331 local terms energy: -239.947181 where: bonds (distance) C4'-P energy: -45.587 bonds (distance) P-C4' energy: -44.143 flat angles C4'-P-C4' energy: -46.992 flat angles P-C4'-P energy: -35.812 tors. eta vs tors. theta energy: -67.413 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: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -713.651878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.651878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.651878 (E_RNA) where: Base-Base interactions energy: -493.253 where: short stacking energy: -215.936 Base-Backbone interact. energy: -0.514 local terms energy: -219.885109 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -34.745 flat angles C4'-P-C4' energy: -44.071 flat angles P-C4'-P energy: -36.782 tors. eta vs tors. theta energy: -63.001 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: 5, replica: 4 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -637.990856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.990856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.990856 (E_RNA) where: Base-Base interactions energy: -427.611 where: short stacking energy: -188.447 Base-Backbone interact. energy: 0.383 local terms energy: -210.762484 where: bonds (distance) C4'-P energy: -44.410 bonds (distance) P-C4' energy: -41.892 flat angles C4'-P-C4' energy: -40.962 flat angles P-C4'-P energy: -32.557 tors. eta vs tors. theta energy: -50.941 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: 6, replica: 9 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -637.273786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.273786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.273786 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -187.647 Base-Backbone interact. energy: 3.029 local terms energy: -196.580240 where: bonds (distance) C4'-P energy: -41.174 bonds (distance) P-C4' energy: -43.373 flat angles C4'-P-C4' energy: -39.284 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -40.295 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: 7, replica: 5 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -574.271837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.271837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.271837 (E_RNA) where: Base-Base interactions energy: -393.460 where: short stacking energy: -164.376 Base-Backbone interact. energy: -0.970 local terms energy: -179.842075 where: bonds (distance) C4'-P energy: -33.023 bonds (distance) P-C4' energy: -41.850 flat angles C4'-P-C4' energy: -40.748 flat angles P-C4'-P energy: -22.248 tors. eta vs tors. theta energy: -41.974 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: 1 ===================================== Write number: 466 Temperature: 1.250000 Total energy: -462.362064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.362064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.362064 (E_RNA) where: Base-Base interactions energy: -292.835 where: short stacking energy: -122.574 Base-Backbone interact. energy: 1.161 local terms energy: -170.687673 where: bonds (distance) C4'-P energy: -43.655 bonds (distance) P-C4' energy: -43.648 flat angles C4'-P-C4' energy: -30.960 flat angles P-C4'-P energy: -28.704 tors. eta vs tors. theta energy: -23.720 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: 8 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -281.469366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.469366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.469366 (E_RNA) where: Base-Base interactions energy: -133.222 where: short stacking energy: -77.607 Base-Backbone interact. energy: -0.098 local terms energy: -148.148983 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -45.762 flat angles C4'-P-C4' energy: -43.280 flat angles P-C4'-P energy: -12.237 tors. eta vs tors. theta energy: -8.596 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: 7 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -263.312704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.312704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.312704 (E_RNA) where: Base-Base interactions energy: -124.149 where: short stacking energy: -79.090 Base-Backbone interact. energy: -1.395 local terms energy: -137.768579 where: bonds (distance) C4'-P energy: -36.546 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -34.705 flat angles P-C4'-P energy: -23.088 tors. eta vs tors. theta energy: -5.254 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: 1, replica: 6 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -826.111536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.111536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.111536 (E_RNA) where: Base-Base interactions energy: -562.503 where: short stacking energy: -260.647 Base-Backbone interact. energy: -0.365 local terms energy: -263.243570 where: bonds (distance) C4'-P energy: -40.838 bonds (distance) P-C4' energy: -51.630 flat angles C4'-P-C4' energy: -56.532 flat angles P-C4'-P energy: -37.741 tors. eta vs tors. theta energy: -76.502 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: 2, replica: 3 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -768.199290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.199290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.199290 (E_RNA) where: Base-Base interactions energy: -534.683 where: short stacking energy: -209.699 Base-Backbone interact. energy: -1.154 local terms energy: -232.362640 where: bonds (distance) C4'-P energy: -41.417 bonds (distance) P-C4' energy: -47.588 flat angles C4'-P-C4' energy: -52.490 flat angles P-C4'-P energy: -31.194 tors. eta vs tors. theta energy: -59.674 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: 2 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -736.534698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.534698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.534698 (E_RNA) where: Base-Base interactions energy: -494.155 where: short stacking energy: -222.724 Base-Backbone interact. energy: -0.116 local terms energy: -242.263873 where: bonds (distance) C4'-P energy: -50.954 bonds (distance) P-C4' energy: -47.243 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -32.276 tors. eta vs tors. theta energy: -63.411 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: 4, replica: 10 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -718.345902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.345902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.345902 (E_RNA) where: Base-Base interactions energy: -496.457 where: short stacking energy: -207.161 Base-Backbone interact. energy: 0.252 local terms energy: -222.139999 where: bonds (distance) C4'-P energy: -32.570 bonds (distance) P-C4' energy: -47.090 flat angles C4'-P-C4' energy: -50.324 flat angles P-C4'-P energy: -28.220 tors. eta vs tors. theta energy: -63.936 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: 5, replica: 4 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -646.233003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.233003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.233003 (E_RNA) where: Base-Base interactions energy: -437.854 where: short stacking energy: -191.844 Base-Backbone interact. energy: -0.105 local terms energy: -208.273720 where: bonds (distance) C4'-P energy: -38.490 bonds (distance) P-C4' energy: -39.476 flat angles C4'-P-C4' energy: -44.817 flat angles P-C4'-P energy: -36.137 tors. eta vs tors. theta energy: -49.354 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: 6, replica: 9 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -624.043204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.043204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.043204 (E_RNA) where: Base-Base interactions energy: -414.132 where: short stacking energy: -179.435 Base-Backbone interact. energy: -0.759 local terms energy: -209.152360 where: bonds (distance) C4'-P energy: -39.268 bonds (distance) P-C4' energy: -41.206 flat angles C4'-P-C4' energy: -47.630 flat angles P-C4'-P energy: -31.859 tors. eta vs tors. theta energy: -49.190 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: 7, replica: 5 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -574.352027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.352027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.352027 (E_RNA) where: Base-Base interactions energy: -385.858 where: short stacking energy: -156.562 Base-Backbone interact. energy: -0.083 local terms energy: -188.411153 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -41.673 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -25.560 tors. eta vs tors. theta energy: -35.967 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: 8, replica: 1 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -483.822101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.822101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.822101 (E_RNA) where: Base-Base interactions energy: -322.374 where: short stacking energy: -134.721 Base-Backbone interact. energy: 2.307 local terms energy: -163.755110 where: bonds (distance) C4'-P energy: -35.037 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -48.150 flat angles P-C4'-P energy: -16.573 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: 9, replica: 8 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -281.747772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.747772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.747772 (E_RNA) where: Base-Base interactions energy: -136.662 where: short stacking energy: -75.156 Base-Backbone interact. energy: 2.968 local terms energy: -148.053878 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -44.956 flat angles C4'-P-C4' energy: -42.202 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -0.216 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: 10, replica: 7 ===================================== Write number: 467 Temperature: 1.350000 Total energy: -263.919569 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.919569 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.919569 (E_RNA) where: Base-Base interactions energy: -140.057 where: short stacking energy: -75.729 Base-Backbone interact. energy: -1.265 local terms energy: -122.596860 where: bonds (distance) C4'-P energy: -45.154 bonds (distance) P-C4' energy: -39.720 flat angles C4'-P-C4' energy: -23.263 flat angles P-C4'-P energy: -10.409 tors. eta vs tors. theta energy: -4.051 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: 6 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -824.195924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -824.195924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -824.195924 (E_RNA) where: Base-Base interactions energy: -566.200 where: short stacking energy: -246.018 Base-Backbone interact. energy: -0.269 local terms energy: -257.727102 where: bonds (distance) C4'-P energy: -46.843 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -48.743 flat angles P-C4'-P energy: -36.822 tors. eta vs tors. theta energy: -76.785 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: 2, replica: 3 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -775.002568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.002568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.002568 (E_RNA) where: Base-Base interactions energy: -532.369 where: short stacking energy: -206.828 Base-Backbone interact. energy: 1.578 local terms energy: -244.212004 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -43.392 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -32.387 tors. eta vs tors. theta energy: -67.055 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: 3, replica: 10 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -728.333269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.333269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.333269 (E_RNA) where: Base-Base interactions energy: -483.264 where: short stacking energy: -215.358 Base-Backbone interact. energy: -0.178 local terms energy: -244.890906 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -47.551 flat angles C4'-P-C4' energy: -55.390 flat angles P-C4'-P energy: -25.474 tors. eta vs tors. theta energy: -68.361 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: 4, replica: 2 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -690.798425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.798425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.798425 (E_RNA) where: Base-Base interactions energy: -479.956 where: short stacking energy: -191.388 Base-Backbone interact. energy: -1.144 local terms energy: -209.698506 where: bonds (distance) C4'-P energy: -45.296 bonds (distance) P-C4' energy: -46.925 flat angles C4'-P-C4' energy: -37.268 flat angles P-C4'-P energy: -30.968 tors. eta vs tors. theta energy: -49.241 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: 9 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -651.745647 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.745647 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.745647 (E_RNA) where: Base-Base interactions energy: -452.418 where: short stacking energy: -197.452 Base-Backbone interact. energy: 1.406 local terms energy: -200.733804 where: bonds (distance) C4'-P energy: -39.323 bonds (distance) P-C4' energy: -45.959 flat angles C4'-P-C4' energy: -39.108 flat angles P-C4'-P energy: -28.390 tors. eta vs tors. theta energy: -47.953 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: 4 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -649.501570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.501570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.501570 (E_RNA) where: Base-Base interactions energy: -434.279 where: short stacking energy: -190.600 Base-Backbone interact. energy: -1.149 local terms energy: -214.073480 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -49.082 flat angles C4'-P-C4' energy: -39.487 flat angles P-C4'-P energy: -30.357 tors. eta vs tors. theta energy: -51.215 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: 5 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -587.645472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.645472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.645472 (E_RNA) where: Base-Base interactions energy: -395.873 where: short stacking energy: -161.296 Base-Backbone interact. energy: 0.563 local terms energy: -192.335873 where: bonds (distance) C4'-P energy: -37.252 bonds (distance) P-C4' energy: -37.559 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -32.647 tors. eta vs tors. theta energy: -39.390 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: 8, replica: 1 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -482.719045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.719045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.719045 (E_RNA) where: Base-Base interactions energy: -313.191 where: short stacking energy: -148.709 Base-Backbone interact. energy: -0.222 local terms energy: -169.306148 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -35.817 flat angles C4'-P-C4' energy: -43.747 flat angles P-C4'-P energy: -25.189 tors. eta vs tors. theta energy: -26.488 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: 9, replica: 8 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -278.572477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.572477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.572477 (E_RNA) where: Base-Base interactions energy: -122.360 where: short stacking energy: -77.724 Base-Backbone interact. energy: -0.376 local terms energy: -155.836560 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -44.454 flat angles C4'-P-C4' energy: -41.149 flat angles P-C4'-P energy: -20.925 tors. eta vs tors. theta energy: -9.225 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: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -275.688399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.688399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.688399 (E_RNA) where: Base-Base interactions energy: -129.155 where: short stacking energy: -76.475 Base-Backbone interact. energy: -0.123 local terms energy: -146.410610 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -40.852 flat angles C4'-P-C4' energy: -31.852 flat angles P-C4'-P energy: -27.479 tors. eta vs tors. theta energy: -6.618 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: 1, replica: 6 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -832.236209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -832.236209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -832.236209 (E_RNA) where: Base-Base interactions energy: -581.900 where: short stacking energy: -253.214 Base-Backbone interact. energy: -0.178 local terms energy: -250.157840 where: bonds (distance) C4'-P energy: -39.791 bonds (distance) P-C4' energy: -46.760 flat angles C4'-P-C4' energy: -53.589 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -76.755 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: 2, replica: 3 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -785.911714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.911714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.911714 (E_RNA) where: Base-Base interactions energy: -543.839 where: short stacking energy: -221.447 Base-Backbone interact. energy: -0.345 local terms energy: -241.728436 where: bonds (distance) C4'-P energy: -43.172 bonds (distance) P-C4' energy: -44.802 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -38.918 tors. eta vs tors. theta energy: -67.411 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: 3, replica: 10 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -747.451661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.451661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.451661 (E_RNA) where: Base-Base interactions energy: -507.726 where: short stacking energy: -227.914 Base-Backbone interact. energy: -0.396 local terms energy: -239.329409 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -37.486 flat angles C4'-P-C4' energy: -52.186 flat angles P-C4'-P energy: -37.775 tors. eta vs tors. theta energy: -69.292 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: 4, replica: 9 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -724.240179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.240179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.240179 (E_RNA) where: Base-Base interactions energy: -493.771 where: short stacking energy: -207.299 Base-Backbone interact. energy: -0.576 local terms energy: -229.892603 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -42.005 flat angles C4'-P-C4' energy: -51.177 flat angles P-C4'-P energy: -30.496 tors. eta vs tors. theta energy: -67.329 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: 2 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -694.133988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.133988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.133988 (E_RNA) where: Base-Base interactions energy: -479.424 where: short stacking energy: -198.609 Base-Backbone interact. energy: -0.907 local terms energy: -213.802995 where: bonds (distance) C4'-P energy: -35.947 bonds (distance) P-C4' energy: -47.385 flat angles C4'-P-C4' energy: -41.673 flat angles P-C4'-P energy: -33.707 tors. eta vs tors. theta energy: -55.093 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: 6, replica: 4 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -671.779999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.779999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.779999 (E_RNA) where: Base-Base interactions energy: -461.231 where: short stacking energy: -198.993 Base-Backbone interact. energy: -0.576 local terms energy: -209.972960 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -37.868 flat angles C4'-P-C4' energy: -43.354 flat angles P-C4'-P energy: -28.418 tors. eta vs tors. theta energy: -59.916 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: 7, replica: 5 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -572.047749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.047749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.047749 (E_RNA) where: Base-Base interactions energy: -385.357 where: short stacking energy: -168.507 Base-Backbone interact. energy: -0.628 local terms energy: -186.062635 where: bonds (distance) C4'-P energy: -33.012 bonds (distance) P-C4' energy: -38.943 flat angles C4'-P-C4' energy: -46.006 flat angles P-C4'-P energy: -24.744 tors. eta vs tors. theta energy: -43.358 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: 1 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -469.602625 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.602625 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.602625 (E_RNA) where: Base-Base interactions energy: -304.463 where: short stacking energy: -129.076 Base-Backbone interact. energy: -1.214 local terms energy: -163.925166 where: bonds (distance) C4'-P energy: -37.085 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -38.636 flat angles P-C4'-P energy: -22.288 tors. eta vs tors. theta energy: -19.467 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: 469 Temperature: 1.300000 Total energy: -271.997087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.997087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.997087 (E_RNA) where: Base-Base interactions energy: -133.210 where: short stacking energy: -68.163 Base-Backbone interact. energy: 2.807 local terms energy: -141.594504 where: bonds (distance) C4'-P energy: -34.603 bonds (distance) P-C4' energy: -45.860 flat angles C4'-P-C4' energy: -42.286 flat angles P-C4'-P energy: -22.316 tors. eta vs tors. theta energy: 3.470 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -269.563794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.563794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.563794 (E_RNA) where: Base-Base interactions energy: -130.331 where: short stacking energy: -59.161 Base-Backbone interact. energy: 1.886 local terms energy: -141.119431 where: bonds (distance) C4'-P energy: -36.697 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -36.470 flat angles P-C4'-P energy: -21.403 tors. eta vs tors. theta energy: 1.787 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: 6 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -835.039097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -835.039097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -835.039097 (E_RNA) where: Base-Base interactions energy: -580.068 where: short stacking energy: -251.484 Base-Backbone interact. energy: -0.109 local terms energy: -254.862074 where: bonds (distance) C4'-P energy: -42.369 bonds (distance) P-C4' energy: -41.927 flat angles C4'-P-C4' energy: -56.521 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -76.341 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: 2, replica: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -763.251637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.251637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.251637 (E_RNA) where: Base-Base interactions energy: -538.774 where: short stacking energy: -216.240 Base-Backbone interact. energy: -1.480 local terms energy: -222.997718 where: bonds (distance) C4'-P energy: -35.809 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -46.968 flat angles P-C4'-P energy: -31.663 tors. eta vs tors. theta energy: -65.462 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: 3, replica: 10 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -734.039890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.039890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.039890 (E_RNA) where: Base-Base interactions energy: -497.480 where: short stacking energy: -243.713 Base-Backbone interact. energy: -0.429 local terms energy: -236.130370 where: bonds (distance) C4'-P energy: -40.005 bonds (distance) P-C4' energy: -41.054 flat angles C4'-P-C4' energy: -48.326 flat angles P-C4'-P energy: -34.332 tors. eta vs tors. theta energy: -72.414 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: 4, replica: 9 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -700.240374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.240374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.240374 (E_RNA) where: Base-Base interactions energy: -486.280 where: short stacking energy: -210.275 Base-Backbone interact. energy: -1.000 local terms energy: -212.960596 where: bonds (distance) C4'-P energy: -37.261 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -46.617 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -55.862 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: 5, replica: 4 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -683.805939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.805939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.805939 (E_RNA) where: Base-Base interactions energy: -468.727 where: short stacking energy: -202.248 Base-Backbone interact. energy: -0.433 local terms energy: -214.645621 where: bonds (distance) C4'-P energy: -37.132 bonds (distance) P-C4' energy: -49.994 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -29.346 tors. eta vs tors. theta energy: -57.467 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: 6, replica: 2 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -690.403033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.403033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.403033 (E_RNA) where: Base-Base interactions energy: -487.509 where: short stacking energy: -201.201 Base-Backbone interact. energy: -1.688 local terms energy: -201.206137 where: bonds (distance) C4'-P energy: -41.658 bonds (distance) P-C4' energy: -33.368 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -52.961 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: 7, replica: 5 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -573.344388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.344388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.344388 (E_RNA) where: Base-Base interactions energy: -387.804 where: short stacking energy: -153.664 Base-Backbone interact. energy: -1.528 local terms energy: -184.012158 where: bonds (distance) C4'-P energy: -30.681 bonds (distance) P-C4' energy: -47.694 flat angles C4'-P-C4' energy: -40.730 flat angles P-C4'-P energy: -27.276 tors. eta vs tors. theta energy: -37.631 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: 1 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -471.352594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.352594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.352594 (E_RNA) where: Base-Base interactions energy: -309.749 where: short stacking energy: -143.702 Base-Backbone interact. energy: 1.546 local terms energy: -163.148718 where: bonds (distance) C4'-P energy: -35.634 bonds (distance) P-C4' energy: -46.584 flat angles C4'-P-C4' energy: -41.444 flat angles P-C4'-P energy: -12.097 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: 9, replica: 7 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -271.986057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.986057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.986057 (E_RNA) where: Base-Base interactions energy: -130.733 where: short stacking energy: -94.497 Base-Backbone interact. energy: 0.394 local terms energy: -141.647416 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -39.654 flat angles P-C4'-P energy: -21.326 tors. eta vs tors. theta energy: -3.605 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: 10, replica: 8 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -251.965065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.965065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.965065 (E_RNA) where: Base-Base interactions energy: -133.128 where: short stacking energy: -87.791 Base-Backbone interact. energy: 0.277 local terms energy: -119.113878 where: bonds (distance) C4'-P energy: -33.402 bonds (distance) P-C4' energy: -36.209 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -16.072 tors. eta vs tors. theta energy: -3.874 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: 1, replica: 6 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -827.774984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.774984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.774984 (E_RNA) where: Base-Base interactions energy: -573.932 where: short stacking energy: -248.868 Base-Backbone interact. energy: -0.380 local terms energy: -253.462569 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -48.840 flat angles C4'-P-C4' energy: -48.554 flat angles P-C4'-P energy: -32.506 tors. eta vs tors. theta energy: -75.730 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -769.800291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.800291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.800291 (E_RNA) where: Base-Base interactions energy: -533.915 where: short stacking energy: -226.374 Base-Backbone interact. energy: 0.216 local terms energy: -236.101850 where: bonds (distance) C4'-P energy: -46.394 bonds (distance) P-C4' energy: -48.156 flat angles C4'-P-C4' energy: -51.553 flat angles P-C4'-P energy: -26.107 tors. eta vs tors. theta energy: -63.891 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: 3, replica: 10 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -744.238286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.238286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.238286 (E_RNA) where: Base-Base interactions energy: -513.623 where: short stacking energy: -226.104 Base-Backbone interact. energy: -0.118 local terms energy: -230.497595 where: bonds (distance) C4'-P energy: -35.487 bonds (distance) P-C4' energy: -43.666 flat angles C4'-P-C4' energy: -51.283 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -71.340 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: 4, replica: 9 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -706.852613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.852613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.852613 (E_RNA) where: Base-Base interactions energy: -497.630 where: short stacking energy: -196.516 Base-Backbone interact. energy: -1.382 local terms energy: -207.840639 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -46.378 flat angles P-C4'-P energy: -26.461 tors. eta vs tors. theta energy: -46.099 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: 5, replica: 4 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -652.956063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.956063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.956063 (E_RNA) where: Base-Base interactions energy: -447.409 where: short stacking energy: -185.800 Base-Backbone interact. energy: -1.627 local terms energy: -203.920228 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -42.451 flat angles P-C4'-P energy: -28.423 tors. eta vs tors. theta energy: -46.541 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: 6, replica: 2 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -664.405950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.405950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.405950 (E_RNA) where: Base-Base interactions energy: -458.646 where: short stacking energy: -185.643 Base-Backbone interact. energy: -0.343 local terms energy: -205.416423 where: bonds (distance) C4'-P energy: -37.598 bonds (distance) P-C4' energy: -47.317 flat angles C4'-P-C4' energy: -46.327 flat angles P-C4'-P energy: -32.232 tors. eta vs tors. theta energy: -41.943 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: 7, replica: 5 ===================================== Write number: 471 Temperature: 1.200000 Total energy: -562.203381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.203381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.203381 (E_RNA) where: Base-Base interactions energy: -381.249 where: short stacking energy: -176.030 Base-Backbone interact. energy: 1.100 local terms energy: -182.055063 where: bonds (distance) C4'-P energy: -33.865 bonds (distance) P-C4' energy: -39.315 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -39.573 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: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -512.763750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.763750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.763750 (E_RNA) where: Base-Base interactions energy: -342.658 where: short stacking energy: -149.078 Base-Backbone interact. energy: -1.208 local terms energy: -168.897472 where: bonds (distance) C4'-P energy: -34.494 bonds (distance) P-C4' energy: -34.885 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -35.988 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: 9, replica: 7 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -261.527085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.527085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.527085 (E_RNA) where: Base-Base interactions energy: -109.567 where: short stacking energy: -67.981 Base-Backbone interact. energy: -0.143 local terms energy: -151.816981 where: bonds (distance) C4'-P energy: -40.084 bonds (distance) P-C4' energy: -48.531 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -19.899 tors. eta vs tors. theta energy: -5.773 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: 10, replica: 8 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -245.875009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.875009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.875009 (E_RNA) where: Base-Base interactions energy: -125.482 where: short stacking energy: -71.408 Base-Backbone interact. energy: -0.500 local terms energy: -119.892614 where: bonds (distance) C4'-P energy: -37.506 bonds (distance) P-C4' energy: -32.256 flat angles C4'-P-C4' energy: -35.619 flat angles P-C4'-P energy: -14.211 tors. eta vs tors. theta energy: -0.300 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: 1, replica: 6 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -821.325501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -821.325501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -821.325501 (E_RNA) where: Base-Base interactions energy: -565.865 where: short stacking energy: -243.266 Base-Backbone interact. energy: -0.080 local terms energy: -255.381288 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -46.727 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -33.499 tors. eta vs tors. theta energy: -78.987 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: 2, replica: 3 ===================================== Write number: 472 Temperature: 0.950000 Total energy: -787.703848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.703848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.703848 (E_RNA) where: Base-Base interactions energy: -550.047 where: short stacking energy: -231.966 Base-Backbone interact. energy: -1.544 local terms energy: -236.113065 where: bonds (distance) C4'-P energy: -41.135 bonds (distance) P-C4' energy: -43.215 flat angles C4'-P-C4' energy: -52.436 flat angles P-C4'-P energy: -35.912 tors. eta vs tors. theta energy: -63.415 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: 10 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -742.468005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.468005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.468005 (E_RNA) where: Base-Base interactions energy: -498.980 where: short stacking energy: -222.893 Base-Backbone interact. energy: -0.865 local terms energy: -242.622685 where: bonds (distance) C4'-P energy: -46.760 bonds (distance) P-C4' energy: -40.547 flat angles C4'-P-C4' energy: -48.460 flat angles P-C4'-P energy: -33.459 tors. eta vs tors. theta energy: -73.396 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -726.988185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.988185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.988185 (E_RNA) where: Base-Base interactions energy: -505.020 where: short stacking energy: -211.660 Base-Backbone interact. energy: 0.685 local terms energy: -222.653380 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -49.858 flat angles C4'-P-C4' energy: -48.516 flat angles P-C4'-P energy: -30.114 tors. eta vs tors. theta energy: -61.704 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: 5, replica: 2 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -693.044415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.044415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.044415 (E_RNA) where: Base-Base interactions energy: -496.234 where: short stacking energy: -201.437 Base-Backbone interact. energy: 0.855 local terms energy: -197.665229 where: bonds (distance) C4'-P energy: -36.585 bonds (distance) P-C4' energy: -38.958 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -27.526 tors. eta vs tors. theta energy: -56.454 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: 6, replica: 4 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -664.083088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.083088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.083088 (E_RNA) where: Base-Base interactions energy: -457.335 where: short stacking energy: -200.991 Base-Backbone interact. energy: 0.039 local terms energy: -206.786991 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -36.901 flat angles C4'-P-C4' energy: -46.453 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -57.477 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: 5 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -523.807070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.807070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.807070 (E_RNA) where: Base-Base interactions energy: -344.344 where: short stacking energy: -152.599 Base-Backbone interact. energy: -0.636 local terms energy: -178.827154 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -40.359 flat angles C4'-P-C4' energy: -40.104 flat angles P-C4'-P energy: -27.444 tors. eta vs tors. theta energy: -31.117 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -518.300619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.300619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.300619 (E_RNA) where: Base-Base interactions energy: -341.809 where: short stacking energy: -139.305 Base-Backbone interact. energy: 0.868 local terms energy: -177.359256 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -39.357 flat angles C4'-P-C4' energy: -38.718 flat angles P-C4'-P energy: -25.442 tors. eta vs tors. theta energy: -30.621 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: 9, replica: 8 ===================================== Write number: 472 Temperature: 1.300000 Total energy: -296.473395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.473395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.473395 (E_RNA) where: Base-Base interactions energy: -166.378 where: short stacking energy: -92.363 Base-Backbone interact. energy: -1.115 local terms energy: -128.979843 where: bonds (distance) C4'-P energy: -35.517 bonds (distance) P-C4' energy: -33.762 flat angles C4'-P-C4' energy: -26.258 flat angles P-C4'-P energy: -23.749 tors. eta vs tors. theta energy: -9.694 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: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -248.265812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.265812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.265812 (E_RNA) where: Base-Base interactions energy: -112.333 where: short stacking energy: -72.795 Base-Backbone interact. energy: -0.746 local terms energy: -135.186780 where: bonds (distance) C4'-P energy: -34.036 bonds (distance) P-C4' energy: -34.414 flat angles C4'-P-C4' energy: -40.287 flat angles P-C4'-P energy: -23.062 tors. eta vs tors. theta energy: -3.389 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: 1, replica: 6 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -827.691482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.691482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.691482 (E_RNA) where: Base-Base interactions energy: -574.560 where: short stacking energy: -264.127 Base-Backbone interact. energy: -0.286 local terms energy: -252.845653 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -46.752 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -35.576 tors. eta vs tors. theta energy: -78.786 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -761.098001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.098001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.098001 (E_RNA) where: Base-Base interactions energy: -523.199 where: short stacking energy: -215.291 Base-Backbone interact. energy: -1.046 local terms energy: -236.853224 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -48.739 flat angles P-C4'-P energy: -32.912 tors. eta vs tors. theta energy: -66.028 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: 3, replica: 10 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -729.518573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.518573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.518573 (E_RNA) where: Base-Base interactions energy: -488.401 where: short stacking energy: -209.283 Base-Backbone interact. energy: -1.090 local terms energy: -240.027487 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -41.129 flat angles C4'-P-C4' energy: -51.325 flat angles P-C4'-P energy: -36.879 tors. eta vs tors. theta energy: -70.374 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: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -732.506838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.506838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.506838 (E_RNA) where: Base-Base interactions energy: -514.510 where: short stacking energy: -217.708 Base-Backbone interact. energy: 2.696 local terms energy: -220.693405 where: bonds (distance) C4'-P energy: -45.940 bonds (distance) P-C4' energy: -39.236 flat angles C4'-P-C4' energy: -49.370 flat angles P-C4'-P energy: -25.614 tors. eta vs tors. theta energy: -60.533 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: 5, replica: 2 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -695.895765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.895765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.895765 (E_RNA) where: Base-Base interactions energy: -495.168 where: short stacking energy: -219.644 Base-Backbone interact. energy: -0.630 local terms energy: -200.097563 where: bonds (distance) C4'-P energy: -44.445 bonds (distance) P-C4' energy: -36.446 flat angles C4'-P-C4' energy: -44.364 flat angles P-C4'-P energy: -20.933 tors. eta vs tors. theta energy: -53.910 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: 4 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -633.677695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.677695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.677695 (E_RNA) where: Base-Base interactions energy: -431.189 where: short stacking energy: -193.544 Base-Backbone interact. energy: -0.119 local terms energy: -202.369003 where: bonds (distance) C4'-P energy: -36.200 bonds (distance) P-C4' energy: -44.162 flat angles C4'-P-C4' energy: -42.278 flat angles P-C4'-P energy: -30.220 tors. eta vs tors. theta energy: -49.509 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: 5 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -597.296950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.296950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.296950 (E_RNA) where: Base-Base interactions energy: -412.334 where: short stacking energy: -188.176 Base-Backbone interact. energy: -0.639 local terms energy: -184.324346 where: bonds (distance) C4'-P energy: -34.542 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -46.496 flat angles P-C4'-P energy: -21.748 tors. eta vs tors. theta energy: -40.971 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: 8 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -301.876339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.876339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.876339 (E_RNA) where: Base-Base interactions energy: -155.123 where: short stacking energy: -101.289 Base-Backbone interact. energy: 0.641 local terms energy: -147.395015 where: bonds (distance) C4'-P energy: -24.533 bonds (distance) P-C4' energy: -44.118 flat angles C4'-P-C4' energy: -44.330 flat angles P-C4'-P energy: -20.186 tors. eta vs tors. theta energy: -14.228 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -491.240881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.240881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.240881 (E_RNA) where: Base-Base interactions energy: -340.994 where: short stacking energy: -147.081 Base-Backbone interact. energy: -0.459 local terms energy: -149.788114 where: bonds (distance) C4'-P energy: -29.092 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -32.842 flat angles P-C4'-P energy: -17.817 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: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -263.667685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.667685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.667685 (E_RNA) where: Base-Base interactions energy: -133.201 where: short stacking energy: -73.987 Base-Backbone interact. energy: 0.424 local terms energy: -130.891140 where: bonds (distance) C4'-P energy: -40.510 bonds (distance) P-C4' energy: -46.140 flat angles C4'-P-C4' energy: -33.802 flat angles P-C4'-P energy: -12.733 tors. eta vs tors. theta energy: 2.292 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: 6 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -819.329380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.329380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.329380 (E_RNA) where: Base-Base interactions energy: -562.974 where: short stacking energy: -252.948 Base-Backbone interact. energy: -0.152 local terms energy: -256.204061 where: bonds (distance) C4'-P energy: -46.937 bonds (distance) P-C4' energy: -46.919 flat angles C4'-P-C4' energy: -49.365 flat angles P-C4'-P energy: -38.708 tors. eta vs tors. theta energy: -74.275 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -758.887232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.887232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.887232 (E_RNA) where: Base-Base interactions energy: -516.945 where: short stacking energy: -205.690 Base-Backbone interact. energy: -0.953 local terms energy: -240.989237 where: bonds (distance) C4'-P energy: -40.707 bonds (distance) P-C4' energy: -51.416 flat angles C4'-P-C4' energy: -51.026 flat angles P-C4'-P energy: -33.682 tors. eta vs tors. theta energy: -64.158 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: 3, replica: 10 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -733.366956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.366956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.366956 (E_RNA) where: Base-Base interactions energy: -494.105 where: short stacking energy: -220.203 Base-Backbone interact. energy: -0.916 local terms energy: -238.346029 where: bonds (distance) C4'-P energy: -37.194 bonds (distance) P-C4' energy: -46.263 flat angles C4'-P-C4' energy: -45.945 flat angles P-C4'-P energy: -35.810 tors. eta vs tors. theta energy: -73.133 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: 4, replica: 9 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -712.202024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.202024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.202024 (E_RNA) where: Base-Base interactions energy: -505.324 where: short stacking energy: -210.076 Base-Backbone interact. energy: -0.917 local terms energy: -205.961778 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -37.321 flat angles C4'-P-C4' energy: -49.257 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -55.049 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: 5, replica: 2 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -720.416154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.416154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.416154 (E_RNA) where: Base-Base interactions energy: -496.467 where: short stacking energy: -198.372 Base-Backbone interact. energy: -1.933 local terms energy: -222.016710 where: bonds (distance) C4'-P energy: -47.565 bonds (distance) P-C4' energy: -39.572 flat angles C4'-P-C4' energy: -46.329 flat angles P-C4'-P energy: -34.902 tors. eta vs tors. theta energy: -53.649 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: 6, replica: 4 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -604.351607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.351607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.351607 (E_RNA) where: Base-Base interactions energy: -406.480 where: short stacking energy: -164.511 Base-Backbone interact. energy: -1.683 local terms energy: -196.189002 where: bonds (distance) C4'-P energy: -42.710 bonds (distance) P-C4' energy: -40.492 flat angles C4'-P-C4' energy: -43.521 flat angles P-C4'-P energy: -26.156 tors. eta vs tors. theta energy: -43.309 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: 5 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -614.342704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.342704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.342704 (E_RNA) where: Base-Base interactions energy: -412.485 where: short stacking energy: -181.277 Base-Backbone interact. energy: -1.972 local terms energy: -199.885886 where: bonds (distance) C4'-P energy: -32.456 bonds (distance) P-C4' energy: -44.543 flat angles C4'-P-C4' energy: -40.643 flat angles P-C4'-P energy: -34.734 tors. eta vs tors. theta energy: -47.510 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: 8, replica: 8 ===================================== Write number: 474 Temperature: 1.250000 Total energy: -290.271266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.271266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.271266 (E_RNA) where: Base-Base interactions energy: -137.137 where: short stacking energy: -79.977 Base-Backbone interact. energy: -0.731 local terms energy: -152.403030 where: bonds (distance) C4'-P energy: -31.953 bonds (distance) P-C4' energy: -45.862 flat angles C4'-P-C4' energy: -32.679 flat angles P-C4'-P energy: -35.208 tors. eta vs tors. theta energy: -6.701 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: 9, replica: 1 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -463.971937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.971937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.971937 (E_RNA) where: Base-Base interactions energy: -287.312 where: short stacking energy: -123.236 Base-Backbone interact. energy: -1.590 local terms energy: -175.070606 where: bonds (distance) C4'-P energy: -33.396 bonds (distance) P-C4' energy: -38.530 flat angles C4'-P-C4' energy: -48.016 flat angles P-C4'-P energy: -27.395 tors. eta vs tors. theta energy: -27.734 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: 10, replica: 7 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -251.516644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.516644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.516644 (E_RNA) where: Base-Base interactions energy: -120.969 where: short stacking energy: -73.245 Base-Backbone interact. energy: -0.847 local terms energy: -129.701001 where: bonds (distance) C4'-P energy: -28.769 bonds (distance) P-C4' energy: -45.930 flat angles C4'-P-C4' energy: -35.521 flat angles P-C4'-P energy: -26.286 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: 1, replica: 6 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -830.430277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.430277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.430277 (E_RNA) where: Base-Base interactions energy: -562.175 where: short stacking energy: -240.237 Base-Backbone interact. energy: -0.550 local terms energy: -267.705174 where: bonds (distance) C4'-P energy: -50.987 bonds (distance) P-C4' energy: -55.011 flat angles C4'-P-C4' energy: -51.040 flat angles P-C4'-P energy: -38.975 tors. eta vs tors. theta energy: -71.693 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: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -764.581953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.581953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.581953 (E_RNA) where: Base-Base interactions energy: -536.339 where: short stacking energy: -222.737 Base-Backbone interact. energy: -0.733 local terms energy: -227.509955 where: bonds (distance) C4'-P energy: -32.478 bonds (distance) P-C4' energy: -51.615 flat angles C4'-P-C4' energy: -50.186 flat angles P-C4'-P energy: -30.685 tors. eta vs tors. theta energy: -62.546 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: 475 Temperature: 1.000000 Total energy: -748.790382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.790382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.790382 (E_RNA) where: Base-Base interactions energy: -505.443 where: short stacking energy: -222.344 Base-Backbone interact. energy: -1.025 local terms energy: -242.322809 where: bonds (distance) C4'-P energy: -39.118 bonds (distance) P-C4' energy: -43.448 flat angles C4'-P-C4' energy: -54.091 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -70.354 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: 2 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -720.179397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.179397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.179397 (E_RNA) where: Base-Base interactions energy: -489.792 where: short stacking energy: -207.117 Base-Backbone interact. energy: 2.600 local terms energy: -232.987904 where: bonds (distance) C4'-P energy: -43.047 bonds (distance) P-C4' energy: -40.275 flat angles C4'-P-C4' energy: -50.529 flat angles P-C4'-P energy: -36.156 tors. eta vs tors. theta energy: -62.981 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: 5, replica: 9 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -687.368104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.368104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.368104 (E_RNA) where: Base-Base interactions energy: -477.462 where: short stacking energy: -203.825 Base-Backbone interact. energy: -1.470 local terms energy: -208.436211 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -36.723 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -36.664 tors. eta vs tors. theta energy: -50.017 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: 6, replica: 5 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -636.891250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.891250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.891250 (E_RNA) where: Base-Base interactions energy: -430.135 where: short stacking energy: -175.206 Base-Backbone interact. energy: -0.676 local terms energy: -206.079674 where: bonds (distance) C4'-P energy: -43.824 bonds (distance) P-C4' energy: -45.168 flat angles C4'-P-C4' energy: -36.884 flat angles P-C4'-P energy: -29.681 tors. eta vs tors. theta energy: -50.523 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: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -595.469083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.469083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.469083 (E_RNA) where: Base-Base interactions energy: -401.303 where: short stacking energy: -157.311 Base-Backbone interact. energy: -1.617 local terms energy: -192.549779 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -35.588 flat angles P-C4'-P energy: -29.698 tors. eta vs tors. theta energy: -39.160 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: 475 Temperature: 1.250000 Total energy: -544.287932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.287932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.287932 (E_RNA) where: Base-Base interactions energy: -346.598 where: short stacking energy: -156.472 Base-Backbone interact. energy: -0.525 local terms energy: -197.165286 where: bonds (distance) C4'-P energy: -44.763 bonds (distance) P-C4' energy: -31.184 flat angles C4'-P-C4' energy: -47.077 flat angles P-C4'-P energy: -32.336 tors. eta vs tors. theta energy: -41.805 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: 475 Temperature: 1.300000 Total energy: -302.855641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.855641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.855641 (E_RNA) where: Base-Base interactions energy: -150.027 where: short stacking energy: -96.987 Base-Backbone interact. energy: 3.062 local terms energy: -155.890772 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -46.947 flat angles C4'-P-C4' energy: -37.319 flat angles P-C4'-P energy: -25.691 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: 10, replica: 7 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -227.805104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.805104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.805104 (E_RNA) where: Base-Base interactions energy: -108.465 where: short stacking energy: -74.852 Base-Backbone interact. energy: 0.682 local terms energy: -120.022223 where: bonds (distance) C4'-P energy: -36.534 bonds (distance) P-C4' energy: -35.346 flat angles C4'-P-C4' energy: -34.054 flat angles P-C4'-P energy: -15.790 tors. eta vs tors. theta energy: 1.701 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: 1, replica: 6 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -827.758792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.758792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.758792 (E_RNA) where: Base-Base interactions energy: -551.968 where: short stacking energy: -239.307 Base-Backbone interact. energy: -0.761 local terms energy: -275.030084 where: bonds (distance) C4'-P energy: -52.631 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -52.330 flat angles P-C4'-P energy: -41.760 tors. eta vs tors. theta energy: -77.059 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: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -778.277656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.277656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.277656 (E_RNA) where: Base-Base interactions energy: -541.144 where: short stacking energy: -220.658 Base-Backbone interact. energy: -1.109 local terms energy: -236.024851 where: bonds (distance) C4'-P energy: -46.901 bonds (distance) P-C4' energy: -40.656 flat angles C4'-P-C4' energy: -46.561 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -69.507 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: 10 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -752.178680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.178680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.178680 (E_RNA) where: Base-Base interactions energy: -497.796 where: short stacking energy: -225.526 Base-Backbone interact. energy: 0.248 local terms energy: -254.630388 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -46.510 flat angles P-C4'-P energy: -37.553 tors. eta vs tors. theta energy: -76.387 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: 4, replica: 2 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -723.903822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.903822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.903822 (E_RNA) where: Base-Base interactions energy: -485.203 where: short stacking energy: -205.908 Base-Backbone interact. energy: -0.129 local terms energy: -238.572429 where: bonds (distance) C4'-P energy: -40.193 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -47.322 flat angles P-C4'-P energy: -35.215 tors. eta vs tors. theta energy: -68.996 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: 5, replica: 9 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -650.107999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.107999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.107999 (E_RNA) where: Base-Base interactions energy: -438.887 where: short stacking energy: -186.069 Base-Backbone interact. energy: 0.720 local terms energy: -211.940415 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -45.331 flat angles C4'-P-C4' energy: -46.139 flat angles P-C4'-P energy: -31.098 tors. eta vs tors. theta energy: -54.264 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: 6, replica: 5 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -605.059043 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.059043 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.059043 (E_RNA) where: Base-Base interactions energy: -415.716 where: short stacking energy: -178.392 Base-Backbone interact. energy: 0.414 local terms energy: -189.756797 where: bonds (distance) C4'-P energy: -42.329 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -36.886 flat angles P-C4'-P energy: -26.480 tors. eta vs tors. theta energy: -40.599 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: 476 Temperature: 1.200000 Total energy: -611.301299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.301299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.301299 (E_RNA) where: Base-Base interactions energy: -409.088 where: short stacking energy: -187.145 Base-Backbone interact. energy: -0.248 local terms energy: -201.965559 where: bonds (distance) C4'-P energy: -44.542 bonds (distance) P-C4' energy: -32.431 flat angles C4'-P-C4' energy: -48.805 flat angles P-C4'-P energy: -20.621 tors. eta vs tors. theta energy: -55.567 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: 8, replica: 1 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -519.874703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.874703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.874703 (E_RNA) where: Base-Base interactions energy: -338.230 where: short stacking energy: -167.662 Base-Backbone interact. energy: 2.654 local terms energy: -184.298758 where: bonds (distance) C4'-P energy: -40.652 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -30.293 flat angles P-C4'-P energy: -28.884 tors. eta vs tors. theta energy: -46.276 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: 476 Temperature: 1.300000 Total energy: -276.965920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.965920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.965920 (E_RNA) where: Base-Base interactions energy: -138.078 where: short stacking energy: -80.455 Base-Backbone interact. energy: 1.333 local terms energy: -140.220952 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -35.931 flat angles C4'-P-C4' energy: -31.348 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -14.970 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: 10, replica: 7 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -214.545254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.545254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.545254 (E_RNA) where: Base-Base interactions energy: -95.914 where: short stacking energy: -75.466 Base-Backbone interact. energy: -0.210 local terms energy: -118.421226 where: bonds (distance) C4'-P energy: -28.393 bonds (distance) P-C4' energy: -38.409 flat angles C4'-P-C4' energy: -31.229 flat angles P-C4'-P energy: -19.799 tors. eta vs tors. theta energy: -0.591 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: 6 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -813.435839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -813.435839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -813.435839 (E_RNA) where: Base-Base interactions energy: -563.945 where: short stacking energy: -244.897 Base-Backbone interact. energy: -0.965 local terms energy: -248.525934 where: bonds (distance) C4'-P energy: -44.423 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -55.330 flat angles P-C4'-P energy: -30.700 tors. eta vs tors. theta energy: -75.564 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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -789.785922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.785922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.785922 (E_RNA) where: Base-Base interactions energy: -545.034 where: short stacking energy: -229.059 Base-Backbone interact. energy: -0.639 local terms energy: -244.112409 where: bonds (distance) C4'-P energy: -48.339 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -72.739 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: 3, replica: 10 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -734.293341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.293341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.293341 (E_RNA) where: Base-Base interactions energy: -490.042 where: short stacking energy: -219.747 Base-Backbone interact. energy: -0.594 local terms energy: -243.657442 where: bonds (distance) C4'-P energy: -38.886 bonds (distance) P-C4' energy: -48.058 flat angles C4'-P-C4' energy: -56.689 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -67.563 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: 4, replica: 9 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -699.968803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.968803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.968803 (E_RNA) where: Base-Base interactions energy: -482.836 where: short stacking energy: -199.137 Base-Backbone interact. energy: -1.733 local terms energy: -215.399005 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -41.876 flat angles P-C4'-P energy: -34.427 tors. eta vs tors. theta energy: -56.276 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: 5, replica: 2 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -700.435841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.435841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.435841 (E_RNA) where: Base-Base interactions energy: -467.912 where: short stacking energy: -193.252 Base-Backbone interact. energy: -1.626 local terms energy: -230.897959 where: bonds (distance) C4'-P energy: -41.962 bonds (distance) P-C4' energy: -45.429 flat angles C4'-P-C4' energy: -51.859 flat angles P-C4'-P energy: -32.256 tors. eta vs tors. theta energy: -59.392 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: 6, replica: 4 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -612.032253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.032253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.032253 (E_RNA) where: Base-Base interactions energy: -412.462 where: short stacking energy: -169.077 Base-Backbone interact. energy: 1.997 local terms energy: -201.567094 where: bonds (distance) C4'-P energy: -41.830 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -48.608 flat angles P-C4'-P energy: -22.740 tors. eta vs tors. theta energy: -47.896 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: 7, replica: 5 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -579.595139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.595139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.595139 (E_RNA) where: Base-Base interactions energy: -394.729 where: short stacking energy: -168.893 Base-Backbone interact. energy: -0.814 local terms energy: -184.051774 where: bonds (distance) C4'-P energy: -26.396 bonds (distance) P-C4' energy: -44.976 flat angles C4'-P-C4' energy: -43.461 flat angles P-C4'-P energy: -26.771 tors. eta vs tors. theta energy: -42.448 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: 8, replica: 1 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -518.028627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.028627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.028627 (E_RNA) where: Base-Base interactions energy: -341.633 where: short stacking energy: -146.078 Base-Backbone interact. energy: -0.611 local terms energy: -175.784644 where: bonds (distance) C4'-P energy: -39.368 bonds (distance) P-C4' energy: -34.951 flat angles C4'-P-C4' energy: -40.326 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -37.736 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: 8 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -271.111174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.111174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.111174 (E_RNA) where: Base-Base interactions energy: -149.302 where: short stacking energy: -95.777 Base-Backbone interact. energy: 0.284 local terms energy: -122.092529 where: bonds (distance) C4'-P energy: -21.188 bonds (distance) P-C4' energy: -35.887 flat angles C4'-P-C4' energy: -44.057 flat angles P-C4'-P energy: -20.389 tors. eta vs tors. theta energy: -0.571 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: 10, replica: 7 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -210.139864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.139864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.139864 (E_RNA) where: Base-Base interactions energy: -70.597 where: short stacking energy: -58.306 Base-Backbone interact. energy: 1.492 local terms energy: -141.034585 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -31.355 flat angles C4'-P-C4' energy: -35.732 flat angles P-C4'-P energy: -26.656 tors. eta vs tors. theta energy: -11.594 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: 6 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -806.012095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.012095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.012095 (E_RNA) where: Base-Base interactions energy: -553.945 where: short stacking energy: -238.263 Base-Backbone interact. energy: -0.093 local terms energy: -251.973774 where: bonds (distance) C4'-P energy: -43.263 bonds (distance) P-C4' energy: -53.380 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -31.209 tors. eta vs tors. theta energy: -71.600 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: 2, replica: 3 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -789.790878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.790878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.790878 (E_RNA) where: Base-Base interactions energy: -549.431 where: short stacking energy: -228.749 Base-Backbone interact. energy: 2.173 local terms energy: -242.533468 where: bonds (distance) C4'-P energy: -48.438 bonds (distance) P-C4' energy: -40.073 flat angles C4'-P-C4' energy: -50.064 flat angles P-C4'-P energy: -36.821 tors. eta vs tors. theta energy: -67.138 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: 3, replica: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -706.477768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.477768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.477768 (E_RNA) where: Base-Base interactions energy: -487.658 where: short stacking energy: -196.283 Base-Backbone interact. energy: -0.018 local terms energy: -218.802409 where: bonds (distance) C4'-P energy: -39.608 bonds (distance) P-C4' energy: -43.843 flat angles C4'-P-C4' energy: -49.426 flat angles P-C4'-P energy: -30.615 tors. eta vs tors. theta energy: -55.312 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: 10 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -728.131225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.131225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.131225 (E_RNA) where: Base-Base interactions energy: -488.952 where: short stacking energy: -208.575 Base-Backbone interact. energy: -0.415 local terms energy: -238.764494 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -50.958 flat angles P-C4'-P energy: -33.582 tors. eta vs tors. theta energy: -65.421 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: 5, replica: 2 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -695.242869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.242869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.242869 (E_RNA) where: Base-Base interactions energy: -476.329 where: short stacking energy: -208.450 Base-Backbone interact. energy: 0.630 local terms energy: -219.544540 where: bonds (distance) C4'-P energy: -40.240 bonds (distance) P-C4' energy: -42.253 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -30.589 tors. eta vs tors. theta energy: -58.756 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: 6, replica: 4 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -628.902846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.902846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.902846 (E_RNA) where: Base-Base interactions energy: -434.871 where: short stacking energy: -201.534 Base-Backbone interact. energy: -0.578 local terms energy: -193.454457 where: bonds (distance) C4'-P energy: -42.316 bonds (distance) P-C4' energy: -31.865 flat angles C4'-P-C4' energy: -34.913 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -53.840 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: 7, replica: 5 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -566.811587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.811587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.811587 (E_RNA) where: Base-Base interactions energy: -388.192 where: short stacking energy: -161.072 Base-Backbone interact. energy: -0.440 local terms energy: -178.179739 where: bonds (distance) C4'-P energy: -36.409 bonds (distance) P-C4' energy: -41.449 flat angles C4'-P-C4' energy: -40.454 flat angles P-C4'-P energy: -26.152 tors. eta vs tors. theta energy: -33.716 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: 478 Temperature: 1.250000 Total energy: -498.761902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.761902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.761902 (E_RNA) where: Base-Base interactions energy: -318.160 where: short stacking energy: -140.255 Base-Backbone interact. energy: 0.042 local terms energy: -180.643607 where: bonds (distance) C4'-P energy: -30.167 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -28.765 tors. eta vs tors. theta energy: -40.027 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: 7 ===================================== Write number: 478 Temperature: 1.300000 Total energy: -224.509960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.509960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.509960 (E_RNA) where: Base-Base interactions energy: -81.655 where: short stacking energy: -76.720 Base-Backbone interact. energy: -0.032 local terms energy: -142.822713 where: bonds (distance) C4'-P energy: -43.793 bonds (distance) P-C4' energy: -45.382 flat angles C4'-P-C4' energy: -42.031 flat angles P-C4'-P energy: -6.037 tors. eta vs tors. theta energy: -5.580 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: 10, replica: 8 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -249.721708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.721708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.721708 (E_RNA) where: Base-Base interactions energy: -122.201 where: short stacking energy: -63.751 Base-Backbone interact. energy: -1.049 local terms energy: -126.471727 where: bonds (distance) C4'-P energy: -30.898 bonds (distance) P-C4' energy: -30.898 flat angles C4'-P-C4' energy: -37.796 flat angles P-C4'-P energy: -27.655 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: 1, replica: 6 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -816.532441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.532441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.532441 (E_RNA) where: Base-Base interactions energy: -560.857 where: short stacking energy: -247.806 Base-Backbone interact. energy: -0.118 local terms energy: -255.558103 where: bonds (distance) C4'-P energy: -44.443 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -52.071 flat angles P-C4'-P energy: -38.130 tors. eta vs tors. theta energy: -76.784 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: 2, replica: 3 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -778.531149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.531149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.531149 (E_RNA) where: Base-Base interactions energy: -537.097 where: short stacking energy: -223.671 Base-Backbone interact. energy: -0.625 local terms energy: -240.809611 where: bonds (distance) C4'-P energy: -42.713 bonds (distance) P-C4' energy: -43.718 flat angles C4'-P-C4' energy: -55.567 flat angles P-C4'-P energy: -30.578 tors. eta vs tors. theta energy: -68.233 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: 3, replica: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -720.523440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.523440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.523440 (E_RNA) where: Base-Base interactions energy: -499.575 where: short stacking energy: -212.310 Base-Backbone interact. energy: -0.565 local terms energy: -220.383437 where: bonds (distance) C4'-P energy: -40.143 bonds (distance) P-C4' energy: -46.589 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -35.335 tors. eta vs tors. theta energy: -54.794 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: 2 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -709.017526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.017526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.017526 (E_RNA) where: Base-Base interactions energy: -490.911 where: short stacking energy: -199.833 Base-Backbone interact. energy: -0.708 local terms energy: -217.398541 where: bonds (distance) C4'-P energy: -42.017 bonds (distance) P-C4' energy: -39.745 flat angles C4'-P-C4' energy: -45.817 flat angles P-C4'-P energy: -31.257 tors. eta vs tors. theta energy: -58.562 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: 5, replica: 10 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -692.139247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.139247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.139247 (E_RNA) where: Base-Base interactions energy: -474.184 where: short stacking energy: -206.414 Base-Backbone interact. energy: -0.342 local terms energy: -217.612924 where: bonds (distance) C4'-P energy: -43.381 bonds (distance) P-C4' energy: -29.597 flat angles C4'-P-C4' energy: -50.207 flat angles P-C4'-P energy: -26.549 tors. eta vs tors. theta energy: -67.879 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: 6, replica: 5 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -634.538540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.538540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.538540 (E_RNA) where: Base-Base interactions energy: -421.545 where: short stacking energy: -179.909 Base-Backbone interact. energy: -0.552 local terms energy: -212.441606 where: bonds (distance) C4'-P energy: -45.743 bonds (distance) P-C4' energy: -48.378 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -27.394 tors. eta vs tors. theta energy: -49.695 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: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -592.802344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.802344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.802344 (E_RNA) where: Base-Base interactions energy: -402.766 where: short stacking energy: -175.958 Base-Backbone interact. energy: -0.634 local terms energy: -189.402569 where: bonds (distance) C4'-P energy: -33.467 bonds (distance) P-C4' energy: -40.697 flat angles C4'-P-C4' energy: -41.792 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -46.350 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: 1 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -491.995211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.995211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.995211 (E_RNA) where: Base-Base interactions energy: -330.368 where: short stacking energy: -134.638 Base-Backbone interact. energy: -1.115 local terms energy: -160.512006 where: bonds (distance) C4'-P energy: -23.187 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -37.650 flat angles P-C4'-P energy: -29.068 tors. eta vs tors. theta energy: -24.871 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -221.472474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.472474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.472474 (E_RNA) where: Base-Base interactions energy: -73.008 where: short stacking energy: -67.456 Base-Backbone interact. energy: 0.013 local terms energy: -148.477500 where: bonds (distance) C4'-P energy: -36.809 bonds (distance) P-C4' energy: -43.719 flat angles C4'-P-C4' energy: -31.193 flat angles P-C4'-P energy: -25.541 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: 10, replica: 8 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -263.067553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.067553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.067553 (E_RNA) where: Base-Base interactions energy: -130.791 where: short stacking energy: -68.352 Base-Backbone interact. energy: -2.810 local terms energy: -129.467070 where: bonds (distance) C4'-P energy: -31.723 bonds (distance) P-C4' energy: -37.093 flat angles C4'-P-C4' energy: -39.709 flat angles P-C4'-P energy: -17.369 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: 1, replica: 6 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -830.267610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -830.267610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -830.267610 (E_RNA) where: Base-Base interactions energy: -577.346 where: short stacking energy: -252.906 Base-Backbone interact. energy: -0.112 local terms energy: -252.809426 where: bonds (distance) C4'-P energy: -34.965 bonds (distance) P-C4' energy: -48.280 flat angles C4'-P-C4' energy: -56.379 flat angles P-C4'-P energy: -37.751 tors. eta vs tors. theta energy: -75.434 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: 2, replica: 3 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -791.187349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.187349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.187349 (E_RNA) where: Base-Base interactions energy: -556.122 where: short stacking energy: -235.625 Base-Backbone interact. energy: -0.427 local terms energy: -234.639196 where: bonds (distance) C4'-P energy: -44.938 bonds (distance) P-C4' energy: -43.579 flat angles C4'-P-C4' energy: -49.187 flat angles P-C4'-P energy: -35.201 tors. eta vs tors. theta energy: -61.735 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -707.756318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.756318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.756318 (E_RNA) where: Base-Base interactions energy: -473.906 where: short stacking energy: -199.451 Base-Backbone interact. energy: -1.336 local terms energy: -232.513907 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -48.539 flat angles C4'-P-C4' energy: -50.085 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -58.679 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: 4, replica: 2 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -716.366437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.366437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.366437 (E_RNA) where: Base-Base interactions energy: -501.124 where: short stacking energy: -212.586 Base-Backbone interact. energy: -1.423 local terms energy: -213.819307 where: bonds (distance) C4'-P energy: -33.374 bonds (distance) P-C4' energy: -47.482 flat angles C4'-P-C4' energy: -45.657 flat angles P-C4'-P energy: -28.235 tors. eta vs tors. theta energy: -59.071 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: 5, replica: 10 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -698.812582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.812582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.812582 (E_RNA) where: Base-Base interactions energy: -468.945 where: short stacking energy: -225.901 Base-Backbone interact. energy: -0.622 local terms energy: -229.246432 where: bonds (distance) C4'-P energy: -41.953 bonds (distance) P-C4' energy: -38.968 flat angles C4'-P-C4' energy: -48.927 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -67.199 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: 6, replica: 5 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -627.736674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.736674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.736674 (E_RNA) where: Base-Base interactions energy: -424.497 where: short stacking energy: -177.527 Base-Backbone interact. energy: -0.842 local terms energy: -202.397267 where: bonds (distance) C4'-P energy: -37.683 bonds (distance) P-C4' energy: -37.497 flat angles C4'-P-C4' energy: -53.648 flat angles P-C4'-P energy: -26.818 tors. eta vs tors. theta energy: -46.751 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: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -594.010029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.010029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.010029 (E_RNA) where: Base-Base interactions energy: -404.283 where: short stacking energy: -189.655 Base-Backbone interact. energy: -0.575 local terms energy: -189.152114 where: bonds (distance) C4'-P energy: -35.700 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -45.275 flat angles P-C4'-P energy: -21.803 tors. eta vs tors. theta energy: -48.107 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: 8, replica: 1 ===================================== Write number: 480 Temperature: 1.250000 Total energy: -538.660710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.660710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.660710 (E_RNA) where: Base-Base interactions energy: -348.542 where: short stacking energy: -135.896 Base-Backbone interact. energy: -0.670 local terms energy: -189.448808 where: bonds (distance) C4'-P energy: -48.742 bonds (distance) P-C4' energy: -34.942 flat angles C4'-P-C4' energy: -37.659 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -44.107 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: 9, replica: 8 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -268.838868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.838868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.838868 (E_RNA) where: Base-Base interactions energy: -137.031 where: short stacking energy: -83.183 Base-Backbone interact. energy: -0.951 local terms energy: -130.857012 where: bonds (distance) C4'-P energy: -32.895 bonds (distance) P-C4' energy: -43.722 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -8.637 tors. eta vs tors. theta energy: -5.084 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: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -205.040082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.040082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.040082 (E_RNA) where: Base-Base interactions energy: -92.233 where: short stacking energy: -59.225 Base-Backbone interact. energy: 2.534 local terms energy: -115.341133 where: bonds (distance) C4'-P energy: -31.607 bonds (distance) P-C4' energy: -39.363 flat angles C4'-P-C4' energy: -37.571 flat angles P-C4'-P energy: -18.810 tors. eta vs tors. theta energy: 12.010 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: 6 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -831.406840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -831.406840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -831.406840 (E_RNA) where: Base-Base interactions energy: -574.011 where: short stacking energy: -247.809 Base-Backbone interact. energy: -0.396 local terms energy: -256.999665 where: bonds (distance) C4'-P energy: -48.487 bonds (distance) P-C4' energy: -43.590 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -32.642 tors. eta vs tors. theta energy: -76.135 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: 3 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -790.163431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.163431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.163431 (E_RNA) where: Base-Base interactions energy: -537.942 where: short stacking energy: -223.193 Base-Backbone interact. energy: -0.204 local terms energy: -252.017923 where: bonds (distance) C4'-P energy: -48.642 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -71.071 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: 3, replica: 9 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -713.481787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.481787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.481787 (E_RNA) where: Base-Base interactions energy: -483.138 where: short stacking energy: -205.147 Base-Backbone interact. energy: -0.422 local terms energy: -229.921009 where: bonds (distance) C4'-P energy: -39.843 bonds (distance) P-C4' energy: -46.367 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -38.787 tors. eta vs tors. theta energy: -57.653 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: 4, replica: 10 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -705.521107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.521107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.521107 (E_RNA) where: Base-Base interactions energy: -468.672 where: short stacking energy: -205.400 Base-Backbone interact. energy: -1.245 local terms energy: -235.603496 where: bonds (distance) C4'-P energy: -41.430 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -46.729 flat angles P-C4'-P energy: -30.161 tors. eta vs tors. theta energy: -65.507 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: 2 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -694.440079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.440079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.440079 (E_RNA) where: Base-Base interactions energy: -470.436 where: short stacking energy: -201.727 Base-Backbone interact. energy: 0.225 local terms energy: -224.228778 where: bonds (distance) C4'-P energy: -38.817 bonds (distance) P-C4' energy: -41.702 flat angles C4'-P-C4' energy: -48.053 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -62.660 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: 6, replica: 5 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -625.442421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.442421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.442421 (E_RNA) where: Base-Base interactions energy: -436.239 where: short stacking energy: -187.848 Base-Backbone interact. energy: -1.116 local terms energy: -188.087386 where: bonds (distance) C4'-P energy: -34.872 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -47.413 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: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -608.174046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.174046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.174046 (E_RNA) where: Base-Base interactions energy: -420.540 where: short stacking energy: -180.736 Base-Backbone interact. energy: -0.257 local terms energy: -187.376650 where: bonds (distance) C4'-P energy: -30.416 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -45.383 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -41.317 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: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -555.345428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.345428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.345428 (E_RNA) where: Base-Base interactions energy: -368.608 where: short stacking energy: -145.135 Base-Backbone interact. energy: 0.495 local terms energy: -187.232495 where: bonds (distance) C4'-P energy: -37.377 bonds (distance) P-C4' energy: -40.128 flat angles C4'-P-C4' energy: -42.047 flat angles P-C4'-P energy: -28.177 tors. eta vs tors. theta energy: -39.505 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: 9, replica: 8 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -266.046069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.046069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.046069 (E_RNA) where: Base-Base interactions energy: -105.082 where: short stacking energy: -66.196 Base-Backbone interact. energy: -0.363 local terms energy: -160.600764 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -33.352 flat angles C4'-P-C4' energy: -42.112 flat angles P-C4'-P energy: -36.874 tors. eta vs tors. theta energy: -10.254 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: 10, replica: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -194.102994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.102994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.102994 (E_RNA) where: Base-Base interactions energy: -67.377 where: short stacking energy: -51.987 Base-Backbone interact. energy: 0.786 local terms energy: -127.511926 where: bonds (distance) C4'-P energy: -44.759 bonds (distance) P-C4' energy: -39.034 flat angles C4'-P-C4' energy: -39.150 flat angles P-C4'-P energy: -4.105 tors. eta vs tors. theta energy: -0.463 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: 1, replica: 6 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -819.165011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -819.165011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -819.165011 (E_RNA) where: Base-Base interactions energy: -569.716 where: short stacking energy: -248.827 Base-Backbone interact. energy: -0.231 local terms energy: -249.218414 where: bonds (distance) C4'-P energy: -45.540 bonds (distance) P-C4' energy: -44.750 flat angles C4'-P-C4' energy: -48.374 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -71.843 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: 2, replica: 3 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -757.919544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.919544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.919544 (E_RNA) where: Base-Base interactions energy: -508.758 where: short stacking energy: -216.231 Base-Backbone interact. energy: -0.880 local terms energy: -248.281487 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -46.206 flat angles C4'-P-C4' energy: -56.211 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -69.107 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: 10 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -707.795305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.795305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.795305 (E_RNA) where: Base-Base interactions energy: -468.122 where: short stacking energy: -206.643 Base-Backbone interact. energy: -0.263 local terms energy: -239.410356 where: bonds (distance) C4'-P energy: -47.931 bonds (distance) P-C4' energy: -47.516 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -66.191 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: 4, replica: 9 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -709.117496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.117496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.117496 (E_RNA) where: Base-Base interactions energy: -488.372 where: short stacking energy: -204.743 Base-Backbone interact. energy: 0.418 local terms energy: -221.163267 where: bonds (distance) C4'-P energy: -43.145 bonds (distance) P-C4' energy: -50.777 flat angles C4'-P-C4' energy: -47.048 flat angles P-C4'-P energy: -26.236 tors. eta vs tors. theta energy: -53.957 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: 482 Temperature: 1.100000 Total energy: -702.878498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.878498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.878498 (E_RNA) where: Base-Base interactions energy: -479.029 where: short stacking energy: -212.380 Base-Backbone interact. energy: -0.143 local terms energy: -223.706233 where: bonds (distance) C4'-P energy: -46.231 bonds (distance) P-C4' energy: -35.469 flat angles C4'-P-C4' energy: -49.936 flat angles P-C4'-P energy: -38.335 tors. eta vs tors. theta energy: -53.735 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: 6, replica: 5 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -617.626714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.626714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.626714 (E_RNA) where: Base-Base interactions energy: -419.011 where: short stacking energy: -178.516 Base-Backbone interact. energy: -0.786 local terms energy: -197.829672 where: bonds (distance) C4'-P energy: -42.423 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -42.671 flat angles P-C4'-P energy: -26.377 tors. eta vs tors. theta energy: -39.782 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: 7, replica: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -613.022236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.022236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.022236 (E_RNA) where: Base-Base interactions energy: -418.488 where: short stacking energy: -180.393 Base-Backbone interact. energy: 0.278 local terms energy: -194.812190 where: bonds (distance) C4'-P energy: -38.476 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -42.607 flat angles P-C4'-P energy: -21.936 tors. eta vs tors. theta energy: -48.881 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: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -527.845807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.845807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.845807 (E_RNA) where: Base-Base interactions energy: -370.131 where: short stacking energy: -149.260 Base-Backbone interact. energy: 4.089 local terms energy: -161.804362 where: bonds (distance) C4'-P energy: -28.534 bonds (distance) P-C4' energy: -33.938 flat angles C4'-P-C4' energy: -36.735 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -39.673 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: 9, replica: 8 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -287.539180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.539180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.539180 (E_RNA) where: Base-Base interactions energy: -159.725 where: short stacking energy: -90.410 Base-Backbone interact. energy: 0.749 local terms energy: -128.562634 where: bonds (distance) C4'-P energy: -31.367 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -38.623 flat angles P-C4'-P energy: -20.711 tors. eta vs tors. theta energy: -5.461 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: 7 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -215.985397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.985397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.985397 (E_RNA) where: Base-Base interactions energy: -90.164 where: short stacking energy: -58.721 Base-Backbone interact. energy: -1.784 local terms energy: -124.037789 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -33.736 flat angles C4'-P-C4' energy: -35.830 flat angles P-C4'-P energy: -19.047 tors. eta vs tors. theta energy: 7.339 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: 6 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -827.878862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -827.878862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -827.878862 (E_RNA) where: Base-Base interactions energy: -572.832 where: short stacking energy: -254.379 Base-Backbone interact. energy: 2.056 local terms energy: -257.102574 where: bonds (distance) C4'-P energy: -47.018 bonds (distance) P-C4' energy: -49.425 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -34.010 tors. eta vs tors. theta energy: -76.111 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: 2, replica: 3 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -772.415991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.415991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.415991 (E_RNA) where: Base-Base interactions energy: -528.598 where: short stacking energy: -220.285 Base-Backbone interact. energy: -1.441 local terms energy: -242.377035 where: bonds (distance) C4'-P energy: -39.728 bonds (distance) P-C4' energy: -48.069 flat angles C4'-P-C4' energy: -48.372 flat angles P-C4'-P energy: -35.127 tors. eta vs tors. theta energy: -71.080 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: 3, replica: 10 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -722.064373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.064373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.064373 (E_RNA) where: Base-Base interactions energy: -479.374 where: short stacking energy: -214.989 Base-Backbone interact. energy: -1.090 local terms energy: -241.600179 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -42.263 flat angles C4'-P-C4' energy: -53.551 flat angles P-C4'-P energy: -33.651 tors. eta vs tors. theta energy: -68.954 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: 4, replica: 2 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -740.491671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.491671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.491671 (E_RNA) where: Base-Base interactions energy: -509.817 where: short stacking energy: -220.846 Base-Backbone interact. energy: -0.415 local terms energy: -230.259164 where: bonds (distance) C4'-P energy: -33.874 bonds (distance) P-C4' energy: -51.068 flat angles C4'-P-C4' energy: -49.021 flat angles P-C4'-P energy: -30.054 tors. eta vs tors. theta energy: -66.243 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: 5, replica: 9 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -695.684295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.684295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.684295 (E_RNA) where: Base-Base interactions energy: -487.237 where: short stacking energy: -215.840 Base-Backbone interact. energy: 3.692 local terms energy: -212.139097 where: bonds (distance) C4'-P energy: -39.487 bonds (distance) P-C4' energy: -46.010 flat angles C4'-P-C4' energy: -42.362 flat angles P-C4'-P energy: -21.392 tors. eta vs tors. theta energy: -62.887 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: 5 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -611.907855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.907855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.907855 (E_RNA) where: Base-Base interactions energy: -394.640 where: short stacking energy: -171.513 Base-Backbone interact. energy: 0.008 local terms energy: -217.275462 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -44.887 flat angles P-C4'-P energy: -34.955 tors. eta vs tors. theta energy: -45.898 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -606.825663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.825663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.825663 (E_RNA) where: Base-Base interactions energy: -414.961 where: short stacking energy: -171.906 Base-Backbone interact. energy: -0.907 local terms energy: -190.957324 where: bonds (distance) C4'-P energy: -34.549 bonds (distance) P-C4' energy: -46.985 flat angles C4'-P-C4' energy: -39.473 flat angles P-C4'-P energy: -12.902 tors. eta vs tors. theta energy: -57.049 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: 483 Temperature: 1.250000 Total energy: -521.734445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.734445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.734445 (E_RNA) where: Base-Base interactions energy: -347.653 where: short stacking energy: -150.146 Base-Backbone interact. energy: -0.016 local terms energy: -174.065343 where: bonds (distance) C4'-P energy: -34.560 bonds (distance) P-C4' energy: -38.789 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -22.010 tors. eta vs tors. theta energy: -36.544 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: 9, replica: 8 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -277.975217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.975217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.975217 (E_RNA) where: Base-Base interactions energy: -144.598 where: short stacking energy: -73.907 Base-Backbone interact. energy: 1.662 local terms energy: -135.039247 where: bonds (distance) C4'-P energy: -32.514 bonds (distance) P-C4' energy: -44.313 flat angles C4'-P-C4' energy: -31.797 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: 2.577 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: 7 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -233.284998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.284998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.284998 (E_RNA) where: Base-Base interactions energy: -105.879 where: short stacking energy: -67.967 Base-Backbone interact. energy: 5.770 local terms energy: -133.175754 where: bonds (distance) C4'-P energy: -34.456 bonds (distance) P-C4' energy: -45.783 flat angles C4'-P-C4' energy: -23.014 flat angles P-C4'-P energy: -26.261 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: 1, replica: 6 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -829.971827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -829.971827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -829.971827 (E_RNA) where: Base-Base interactions energy: -564.337 where: short stacking energy: -247.640 Base-Backbone interact. energy: 1.014 local terms energy: -266.649169 where: bonds (distance) C4'-P energy: -45.067 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -55.054 flat angles P-C4'-P energy: -41.759 tors. eta vs tors. theta energy: -78.284 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: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -773.303785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.303785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.303785 (E_RNA) where: Base-Base interactions energy: -538.953 where: short stacking energy: -235.491 Base-Backbone interact. energy: 0.328 local terms energy: -234.677986 where: bonds (distance) C4'-P energy: -38.307 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -28.031 tors. eta vs tors. theta energy: -68.855 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: 2 ===================================== Write number: 484 Temperature: 1.000000 Total energy: -748.027390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.027390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.027390 (E_RNA) where: Base-Base interactions energy: -507.567 where: short stacking energy: -218.783 Base-Backbone interact. energy: -0.350 local terms energy: -240.110074 where: bonds (distance) C4'-P energy: -45.219 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -50.899 flat angles P-C4'-P energy: -34.767 tors. eta vs tors. theta energy: -66.004 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: 10 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -721.484952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.484952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.484952 (E_RNA) where: Base-Base interactions energy: -487.048 where: short stacking energy: -217.606 Base-Backbone interact. energy: -0.155 local terms energy: -234.281930 where: bonds (distance) C4'-P energy: -49.821 bonds (distance) P-C4' energy: -35.126 flat angles C4'-P-C4' energy: -45.871 flat angles P-C4'-P energy: -34.819 tors. eta vs tors. theta energy: -68.644 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: 5, replica: 9 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -727.657539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.657539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.657539 (E_RNA) where: Base-Base interactions energy: -517.976 where: short stacking energy: -206.886 Base-Backbone interact. energy: 0.166 local terms energy: -209.847910 where: bonds (distance) C4'-P energy: -25.367 bonds (distance) P-C4' energy: -45.132 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -60.735 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: 6, replica: 5 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -628.588767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.588767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.588767 (E_RNA) where: Base-Base interactions energy: -428.046 where: short stacking energy: -176.308 Base-Backbone interact. energy: -2.375 local terms energy: -198.167471 where: bonds (distance) C4'-P energy: -38.456 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -48.503 flat angles P-C4'-P energy: -23.504 tors. eta vs tors. theta energy: -48.079 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: 7, replica: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -617.718186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.718186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.718186 (E_RNA) where: Base-Base interactions energy: -408.968 where: short stacking energy: -177.257 Base-Backbone interact. energy: 1.497 local terms energy: -210.246831 where: bonds (distance) C4'-P energy: -39.658 bonds (distance) P-C4' energy: -41.330 flat angles C4'-P-C4' energy: -43.643 flat angles P-C4'-P energy: -34.342 tors. eta vs tors. theta energy: -51.273 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: 8, replica: 1 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -494.850487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.850487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.850487 (E_RNA) where: Base-Base interactions energy: -320.822 where: short stacking energy: -134.208 Base-Backbone interact. energy: 0.207 local terms energy: -174.235351 where: bonds (distance) C4'-P energy: -37.272 bonds (distance) P-C4' energy: -35.582 flat angles C4'-P-C4' energy: -41.240 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -29.431 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: 7 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -287.498277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.498277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.498277 (E_RNA) where: Base-Base interactions energy: -135.794 where: short stacking energy: -76.320 Base-Backbone interact. energy: -0.596 local terms energy: -151.107812 where: bonds (distance) C4'-P energy: -42.812 bonds (distance) P-C4' energy: -40.709 flat angles C4'-P-C4' energy: -34.692 flat angles P-C4'-P energy: -27.308 tors. eta vs tors. theta energy: -5.587 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: 8 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -247.950398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.950398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.950398 (E_RNA) where: Base-Base interactions energy: -131.440 where: short stacking energy: -62.252 Base-Backbone interact. energy: 0.227 local terms energy: -116.737292 where: bonds (distance) C4'-P energy: -38.730 bonds (distance) P-C4' energy: -34.979 flat angles C4'-P-C4' energy: -27.495 flat angles P-C4'-P energy: -21.612 tors. eta vs tors. theta energy: 6.080 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: 1, replica: 6 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -826.963539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -826.963539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -826.963539 (E_RNA) where: Base-Base interactions energy: -578.955 where: short stacking energy: -248.704 Base-Backbone interact. energy: -0.224 local terms energy: -247.784923 where: bonds (distance) C4'-P energy: -42.530 bonds (distance) P-C4' energy: -42.175 flat angles C4'-P-C4' energy: -47.224 flat angles P-C4'-P energy: -38.724 tors. eta vs tors. theta energy: -77.132 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: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -788.928045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.928045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.928045 (E_RNA) where: Base-Base interactions energy: -530.475 where: short stacking energy: -221.129 Base-Backbone interact. energy: -1.785 local terms energy: -256.667890 where: bonds (distance) C4'-P energy: -44.705 bonds (distance) P-C4' energy: -51.287 flat angles C4'-P-C4' energy: -56.226 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -68.940 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: 2 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -729.176295 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.176295 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.176295 (E_RNA) where: Base-Base interactions energy: -493.843 where: short stacking energy: -218.096 Base-Backbone interact. energy: -0.454 local terms energy: -234.878860 where: bonds (distance) C4'-P energy: -37.490 bonds (distance) P-C4' energy: -43.567 flat angles C4'-P-C4' energy: -55.498 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: -64.983 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: 4, replica: 10 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -712.783972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.783972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.783972 (E_RNA) where: Base-Base interactions energy: -480.192 where: short stacking energy: -210.846 Base-Backbone interact. energy: -0.066 local terms energy: -232.526031 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -46.736 flat angles C4'-P-C4' energy: -47.499 flat angles P-C4'-P energy: -27.746 tors. eta vs tors. theta energy: -66.950 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: 5, replica: 9 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -681.784136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.784136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.784136 (E_RNA) where: Base-Base interactions energy: -482.951 where: short stacking energy: -195.797 Base-Backbone interact. energy: -0.909 local terms energy: -197.923971 where: bonds (distance) C4'-P energy: -34.040 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -42.187 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -54.527 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: 6, replica: 4 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -634.553783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.553783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.553783 (E_RNA) where: Base-Base interactions energy: -440.463 where: short stacking energy: -176.308 Base-Backbone interact. energy: -0.724 local terms energy: -193.366582 where: bonds (distance) C4'-P energy: -33.139 bonds (distance) P-C4' energy: -36.259 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -52.160 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: 7, replica: 5 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -588.302045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.302045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.302045 (E_RNA) where: Base-Base interactions energy: -394.264 where: short stacking energy: -157.808 Base-Backbone interact. energy: 0.182 local terms energy: -194.219714 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -49.781 flat angles P-C4'-P energy: -25.230 tors. eta vs tors. theta energy: -36.162 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: 485 Temperature: 1.250000 Total energy: -477.774477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.774477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.774477 (E_RNA) where: Base-Base interactions energy: -310.405 where: short stacking energy: -143.596 Base-Backbone interact. energy: -0.827 local terms energy: -166.542455 where: bonds (distance) C4'-P energy: -37.540 bonds (distance) P-C4' energy: -39.908 flat angles C4'-P-C4' energy: -31.678 flat angles P-C4'-P energy: -25.880 tors. eta vs tors. theta energy: -31.535 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: 9, replica: 7 ===================================== Write number: 485 Temperature: 1.300000 Total energy: -286.284530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.284530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.284530 (E_RNA) where: Base-Base interactions energy: -147.560 where: short stacking energy: -75.676 Base-Backbone interact. energy: 2.427 local terms energy: -141.151102 where: bonds (distance) C4'-P energy: -41.229 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -40.257 flat angles P-C4'-P energy: -19.039 tors. eta vs tors. theta energy: -0.391 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: 485 Temperature: 1.350000 Total energy: -295.952541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.952541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.952541 (E_RNA) where: Base-Base interactions energy: -158.399 where: short stacking energy: -72.996 Base-Backbone interact. energy: -0.787 local terms energy: -136.766304 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -38.717 flat angles C4'-P-C4' energy: -33.139 flat angles P-C4'-P energy: -17.094 tors. eta vs tors. theta energy: -5.360 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) out arg RESULTS//1/SIRT1_TP53TG1-17c712a1_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 6 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -841.883311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -841.883311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -841.883311 (E_RNA) where: Base-Base interactions energy: -573.973 where: short stacking energy: -251.273 Base-Backbone interact. energy: -0.543 local terms energy: -267.366677 where: bonds (distance) C4'-P energy: -43.742 bonds (distance) P-C4' energy: -50.517 flat angles C4'-P-C4' energy: -53.984 flat angles P-C4'-P energy: -42.049 tors. eta vs tors. theta energy: -77.074 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: 3 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -794.671042 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.671042 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.671042 (E_RNA) where: Base-Base interactions energy: -545.663 where: short stacking energy: -219.406 Base-Backbone interact. energy: -0.264 local terms energy: -248.744386 where: bonds (distance) C4'-P energy: -50.716 bonds (distance) P-C4' energy: -42.508 flat angles C4'-P-C4' energy: -53.655 flat angles P-C4'-P energy: -37.704 tors. eta vs tors. theta energy: -64.161 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: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -755.980148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.980148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.980148 (E_RNA) where: Base-Base interactions energy: -519.940 where: short stacking energy: -235.508 Base-Backbone interact. energy: -1.430 local terms energy: -234.609951 where: bonds (distance) C4'-P energy: -42.295 bonds (distance) P-C4' energy: -44.987 flat angles C4'-P-C4' energy: -45.265 flat angles P-C4'-P energy: -35.079 tors. eta vs tors. theta energy: -66.984 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: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -709.890890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.890890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.890890 (E_RNA) where: Base-Base interactions energy: -480.947 where: short stacking energy: -196.434 Base-Backbone interact. energy: -1.347 local terms energy: -227.596699 where: bonds (distance) C4'-P energy: -46.246 bonds (distance) P-C4' energy: -43.578 flat angles C4'-P-C4' energy: -48.950 flat angles P-C4'-P energy: -26.350 tors. eta vs tors. theta energy: -62.474 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: 5, replica: 9 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -679.860399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.860399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.860399 (E_RNA) where: Base-Base interactions energy: -481.927 where: short stacking energy: -195.913 Base-Backbone interact. energy: 0.135 local terms energy: -198.068184 where: bonds (distance) C4'-P energy: -34.106 bonds (distance) P-C4' energy: -37.605 flat angles C4'-P-C4' energy: -40.457 flat angles P-C4'-P energy: -31.086 tors. eta vs tors. theta energy: -54.814 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: 6, replica: 4 ===================================== Write number: 486 Temperature: 1.150000 Total energy: -627.471032 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.471032 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.471032 (E_RNA) where: Base-Base interactions energy: -417.244 where: short stacking energy: -180.304 Base-Backbone interact. energy: -0.292 local terms energy: -209.934530 where: bonds (distance) C4'-P energy: -42.441 bonds (distance) P-C4' energy: -35.788 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -48.796 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: 5 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -579.176431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.176431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.176431 (E_RNA) where: Base-Base interactions energy: -382.857 where: short stacking energy: -169.711 Base-Backbone interact. energy: -1.685 local terms energy: -194.634686 where: bonds (distance) C4'-P energy: -37.394 bonds (distance) P-C4' energy: -37.589 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -31.587 tors. eta vs tors. theta energy: -42.405 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: 8, replica: 1 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -491.722836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.722836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.722836 (E_RNA) where: Base-Base interactions energy: -316.204 where: short stacking energy: -130.795 Base-Backbone interact. energy: -0.667 local terms energy: -174.851828 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -36.328 flat angles C4'-P-C4' energy: -45.322 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -19.155 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: 9, replica: 8 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -279.840414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.840414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.840414 (E_RNA) where: Base-Base interactions energy: -152.920 where: short stacking energy: -74.947 Base-Backbone interact. energy: 3.464 local terms energy: -130.383854 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -35.675 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -0.473 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: 7 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -255.022134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.022134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.022134 (E_RNA) where: Base-Base interactions energy: -128.281 where: short stacking energy: -83.821 Base-Backbone interact. energy: -0.582 local terms energy: -126.159484 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -32.064 flat angles P-C4'-P energy: -14.750 tors. eta vs tors. theta energy: 0.887 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)