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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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-TP53-6faf8fad/inputs/seq.fa first_line: R number of RNA chain(s) decalred/expected in file: /home/simrnaweb/SimRNAWeb/SIMULATIONS/SIRT1-TP53-6faf8fad/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: 3 ===================================== Write number: 8 Temperature: 0.900000 Total energy: -607.185928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.185928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.185928 (E_RNA) where: Base-Base interactions energy: -390.060 where: short stacking energy: -194.812 Base-Backbone interact. energy: 0.910 local terms energy: -218.035278 where: bonds (distance) C4'-P energy: -40.886 bonds (distance) P-C4' energy: -49.062 flat angles C4'-P-C4' energy: -52.180 flat angles P-C4'-P energy: -30.709 tors. eta vs tors. theta energy: -45.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 8 Temperature: 0.950000 Total energy: -630.468763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.468763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.468763 (E_RNA) where: Base-Base interactions energy: -408.644 where: short stacking energy: -211.134 Base-Backbone interact. energy: -0.589 local terms energy: -221.235472 where: bonds (distance) C4'-P energy: -41.812 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -49.113 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -58.801 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: 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: 5 ===================================== Write number: 8 Temperature: 1.300000 Total energy: -249.543421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.543421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.543421 (E_RNA) where: Base-Base interactions energy: -108.863 where: short stacking energy: -77.238 Base-Backbone interact. energy: -1.316 local terms energy: -139.364289 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -38.125 flat angles C4'-P-C4' energy: -33.786 flat angles P-C4'-P energy: -12.792 tors. eta vs tors. theta energy: -10.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 8 Temperature: 1.350000 Total energy: -205.055848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.055848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.055848 (E_RNA) where: Base-Base interactions energy: -84.446 where: short stacking energy: -66.965 Base-Backbone interact. energy: 0.754 local terms energy: -121.362896 where: bonds (distance) C4'-P energy: -30.868 bonds (distance) P-C4' energy: -38.156 flat angles C4'-P-C4' energy: -33.338 flat angles P-C4'-P energy: -22.815 tors. eta vs tors. theta energy: 3.815 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: 9 Temperature: 0.900000 Total energy: -605.635624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.635624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.635624 (E_RNA) where: Base-Base interactions energy: -383.141 where: short stacking energy: -198.912 Base-Backbone interact. energy: -2.527 local terms energy: -219.967458 where: bonds (distance) C4'-P energy: -48.582 bonds (distance) P-C4' energy: -36.344 flat angles C4'-P-C4' energy: -48.705 flat angles P-C4'-P energy: -37.573 tors. eta vs tors. theta energy: -48.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 9 Temperature: 0.950000 Total energy: -668.280381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.280381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.280381 (E_RNA) where: Base-Base interactions energy: -442.714 where: short stacking energy: -222.164 Base-Backbone interact. energy: 0.032 local terms energy: -225.598397 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -47.956 flat angles C4'-P-C4' energy: -43.034 flat angles P-C4'-P energy: -28.722 tors. eta vs tors. theta energy: -65.402 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: 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: 1 ===================================== Write number: 9 Temperature: 1.150000 Total energy: -379.506912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.506912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.506912 (E_RNA) where: Base-Base interactions energy: -210.828 where: short stacking energy: -112.850 Base-Backbone interact. energy: -1.140 local terms energy: -167.538196 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -43.677 flat angles C4'-P-C4' energy: -34.008 flat angles P-C4'-P energy: -30.486 tors. eta vs tors. theta energy: -25.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 9 ===================================== Write number: 9 Temperature: 1.200000 Total energy: -410.948320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.948320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.948320 (E_RNA) where: Base-Base interactions energy: -233.432 where: short stacking energy: -122.288 Base-Backbone interact. energy: 1.029 local terms energy: -178.544932 where: bonds (distance) C4'-P energy: -44.762 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -31.126 tors. eta vs tors. theta energy: -26.638 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 9 Temperature: 1.250000 Total energy: -330.049673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.049673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.049673 (E_RNA) where: Base-Base interactions energy: -196.864 where: short stacking energy: -98.384 Base-Backbone interact. energy: -1.009 local terms energy: -132.176924 where: bonds (distance) C4'-P energy: -27.225 bonds (distance) P-C4' energy: -41.314 flat angles C4'-P-C4' energy: -33.701 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -12.065 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: 2 ===================================== Write number: 9 Temperature: 1.300000 Total energy: -252.365027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.365027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.365027 (E_RNA) where: Base-Base interactions energy: -108.264 where: short stacking energy: -82.236 Base-Backbone interact. energy: 0.880 local terms energy: -144.980894 where: bonds (distance) C4'-P energy: -33.630 bonds (distance) P-C4' energy: -37.884 flat angles C4'-P-C4' energy: -43.118 flat angles P-C4'-P energy: -17.756 tors. eta vs tors. theta energy: -12.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 9 Temperature: 1.350000 Total energy: -188.144193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.144193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.144193 (E_RNA) where: Base-Base interactions energy: -78.553 where: short stacking energy: -65.024 Base-Backbone interact. energy: -0.528 local terms energy: -109.062848 where: bonds (distance) C4'-P energy: -32.737 bonds (distance) P-C4' energy: -38.913 flat angles C4'-P-C4' energy: -20.324 flat angles P-C4'-P energy: -24.133 tors. eta vs tors. theta energy: 7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 10 Temperature: 0.900000 Total energy: -657.700638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.700638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.700638 (E_RNA) where: Base-Base interactions energy: -421.362 where: short stacking energy: -204.884 Base-Backbone interact. energy: 2.169 local terms energy: -238.507523 where: bonds (distance) C4'-P energy: -47.320 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -49.462 flat angles P-C4'-P energy: -34.517 tors. eta vs tors. theta energy: -59.735 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: 2, replica: 3 ===================================== Write number: 10 Temperature: 0.950000 Total energy: -588.336790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.336790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.336790 (E_RNA) where: Base-Base interactions energy: -370.562 where: short stacking energy: -198.651 Base-Backbone interact. energy: -0.476 local terms energy: -217.298554 where: bonds (distance) C4'-P energy: -45.632 bonds (distance) P-C4' energy: -49.131 flat angles C4'-P-C4' energy: -39.770 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -57.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 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: 1 ===================================== Write number: 10 Temperature: 1.150000 Total energy: -383.121396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.121396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.121396 (E_RNA) where: Base-Base interactions energy: -200.055 where: short stacking energy: -114.446 Base-Backbone interact. energy: -0.647 local terms energy: -182.420101 where: bonds (distance) C4'-P energy: -45.913 bonds (distance) P-C4' energy: -46.342 flat angles C4'-P-C4' energy: -42.748 flat angles P-C4'-P energy: -30.560 tors. eta vs tors. theta energy: -16.858 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: 7, replica: 9 ===================================== Write number: 10 Temperature: 1.200000 Total energy: -418.504259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.504259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.504259 (E_RNA) where: Base-Base interactions energy: -241.423 where: short stacking energy: -134.807 Base-Backbone interact. energy: -0.701 local terms energy: -176.379742 where: bonds (distance) C4'-P energy: -44.217 bonds (distance) P-C4' energy: -35.325 flat angles C4'-P-C4' energy: -41.598 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -27.599 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: 8, replica: 5 ===================================== Write number: 10 Temperature: 1.250000 Total energy: -322.862559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.862559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.862559 (E_RNA) where: Base-Base interactions energy: -173.085 where: short stacking energy: -95.124 Base-Backbone interact. energy: -1.378 local terms energy: -148.400278 where: bonds (distance) C4'-P energy: -41.621 bonds (distance) P-C4' energy: -35.430 flat angles C4'-P-C4' energy: -33.741 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -11.051 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: 9, replica: 8 ===================================== Write number: 10 Temperature: 1.300000 Total energy: -213.874340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.874340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.874340 (E_RNA) where: Base-Base interactions energy: -84.197 where: short stacking energy: -72.450 Base-Backbone interact. energy: -0.042 local terms energy: -129.635331 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -40.526 flat angles C4'-P-C4' energy: -35.539 flat angles P-C4'-P energy: -18.266 tors. eta vs tors. theta energy: 5.185 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: 10, replica: 2 ===================================== Write number: 10 Temperature: 1.350000 Total energy: -192.649388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.649388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.649388 (E_RNA) where: Base-Base interactions energy: -48.062 where: short stacking energy: -46.198 Base-Backbone interact. energy: 0.621 local terms energy: -145.208332 where: bonds (distance) C4'-P energy: -41.308 bonds (distance) P-C4' energy: -47.480 flat angles C4'-P-C4' energy: -38.249 flat angles P-C4'-P energy: -17.484 tors. eta vs tors. theta energy: -0.687 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: 1, replica: 4 ===================================== Write number: 11 Temperature: 0.900000 Total energy: -653.265705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.265705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.265705 (E_RNA) where: Base-Base interactions energy: -418.458 where: short stacking energy: -206.399 Base-Backbone interact. energy: -1.285 local terms energy: -233.522446 where: bonds (distance) C4'-P energy: -41.222 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -55.380 flat angles P-C4'-P energy: -35.981 tors. eta vs tors. theta energy: -55.943 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: 2, replica: 3 ===================================== Write number: 11 Temperature: 0.950000 Total energy: -573.089201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.089201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.089201 (E_RNA) where: Base-Base interactions energy: -359.503 where: short stacking energy: -188.704 Base-Backbone interact. energy: -0.624 local terms energy: -212.962375 where: bonds (distance) C4'-P energy: -36.249 bonds (distance) P-C4' energy: -43.656 flat angles C4'-P-C4' energy: -47.344 flat angles P-C4'-P energy: -33.391 tors. eta vs tors. theta energy: -52.323 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: 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: -363.852198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.852198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.852198 (E_RNA) where: Base-Base interactions energy: -184.375 where: short stacking energy: -133.724 Base-Backbone interact. energy: 0.134 local terms energy: -179.610948 where: bonds (distance) C4'-P energy: -40.975 bonds (distance) P-C4' energy: -35.688 flat angles C4'-P-C4' energy: -41.082 flat angles P-C4'-P energy: -29.723 tors. eta vs tors. theta energy: -32.143 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: 7, replica: 1 ===================================== Write number: 11 Temperature: 1.200000 Total energy: -372.479233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.479233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.479233 (E_RNA) where: Base-Base interactions energy: -205.477 where: short stacking energy: -113.943 Base-Backbone interact. energy: -0.461 local terms energy: -166.540986 where: bonds (distance) C4'-P energy: -30.367 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -40.844 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -25.434 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: 8, replica: 5 ===================================== Write number: 11 Temperature: 1.250000 Total energy: -304.759396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.759396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.759396 (E_RNA) where: Base-Base interactions energy: -151.192 where: short stacking energy: -92.805 Base-Backbone interact. energy: -3.190 local terms energy: -150.377774 where: bonds (distance) C4'-P energy: -48.538 bonds (distance) P-C4' energy: -37.017 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -16.628 tors. eta vs tors. theta energy: -8.100 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 11 Temperature: 1.300000 Total energy: -257.169770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.169770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.169770 (E_RNA) where: Base-Base interactions energy: -122.273 where: short stacking energy: -76.426 Base-Backbone interact. energy: -0.991 local terms energy: -133.906106 where: bonds (distance) C4'-P energy: -40.257 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -24.209 flat angles P-C4'-P energy: -20.520 tors. eta vs tors. theta energy: -13.184 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: 2 ===================================== Write number: 11 Temperature: 1.350000 Total energy: -202.769241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.769241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.769241 (E_RNA) where: Base-Base interactions energy: -82.645 where: short stacking energy: -56.921 Base-Backbone interact. energy: -0.713 local terms energy: -119.411223 where: bonds (distance) C4'-P energy: -33.503 bonds (distance) P-C4' energy: -33.209 flat angles C4'-P-C4' energy: -41.579 flat angles P-C4'-P energy: -17.332 tors. eta vs tors. theta energy: 6.213 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: 4 ===================================== Write number: 12 Temperature: 0.900000 Total energy: -674.566741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.566741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.566741 (E_RNA) where: Base-Base interactions energy: -446.116 where: short stacking energy: -199.152 Base-Backbone interact. energy: -1.761 local terms energy: -226.689289 where: bonds (distance) C4'-P energy: -44.305 bonds (distance) P-C4' energy: -45.107 flat angles C4'-P-C4' energy: -46.607 flat angles P-C4'-P energy: -34.439 tors. eta vs tors. theta energy: -56.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 12 Temperature: 0.950000 Total energy: -579.553793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.553793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.553793 (E_RNA) where: Base-Base interactions energy: -361.556 where: short stacking energy: -177.020 Base-Backbone interact. energy: -1.088 local terms energy: -216.910202 where: bonds (distance) C4'-P energy: -42.726 bonds (distance) P-C4' energy: -45.480 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -25.290 tors. eta vs tors. theta energy: -53.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 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: 7 ===================================== Write number: 12 Temperature: 1.100000 Total energy: -511.887636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.887636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.887636 (E_RNA) where: Base-Base interactions energy: -321.285 where: short stacking energy: -155.708 Base-Backbone interact. energy: 1.590 local terms energy: -192.192887 where: bonds (distance) C4'-P energy: -43.524 bonds (distance) P-C4' energy: -49.740 flat angles C4'-P-C4' energy: -38.655 flat angles P-C4'-P energy: -27.472 tors. eta vs tors. theta energy: -32.802 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: 9 ===================================== Write number: 12 Temperature: 1.150000 Total energy: -387.970232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.970232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.970232 (E_RNA) where: Base-Base interactions energy: -204.689 where: short stacking energy: -112.594 Base-Backbone interact. energy: -0.108 local terms energy: -183.173443 where: bonds (distance) C4'-P energy: -46.368 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -40.363 flat angles P-C4'-P energy: -26.091 tors. eta vs tors. theta energy: -28.013 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: 7, replica: 1 ===================================== Write number: 12 Temperature: 1.200000 Total energy: -392.290616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.290616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.290616 (E_RNA) where: Base-Base interactions energy: -225.814 where: short stacking energy: -99.020 Base-Backbone interact. energy: 0.131 local terms energy: -166.608399 where: bonds (distance) C4'-P energy: -32.408 bonds (distance) P-C4' energy: -38.608 flat angles C4'-P-C4' energy: -47.482 flat angles P-C4'-P energy: -29.820 tors. eta vs tors. theta energy: -18.290 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: 8, replica: 5 ===================================== Write number: 12 Temperature: 1.250000 Total energy: -308.773866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.773866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.773866 (E_RNA) where: Base-Base interactions energy: -158.404 where: short stacking energy: -97.845 Base-Backbone interact. energy: -0.924 local terms energy: -149.446137 where: bonds (distance) C4'-P energy: -42.320 bonds (distance) P-C4' energy: -38.364 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -25.342 tors. eta vs tors. theta energy: -3.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 12 Temperature: 1.300000 Total energy: -270.937230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.937230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.937230 (E_RNA) where: Base-Base interactions energy: -132.630 where: short stacking energy: -73.947 Base-Backbone interact. energy: -1.298 local terms energy: -137.008780 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -34.701 flat angles P-C4'-P energy: -21.187 tors. eta vs tors. theta energy: -4.939 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: 10, replica: 2 ===================================== Write number: 12 Temperature: 1.350000 Total energy: -196.903418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.903418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.903418 (E_RNA) where: Base-Base interactions energy: -83.826 where: short stacking energy: -73.054 Base-Backbone interact. energy: 0.136 local terms energy: -113.213176 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -26.075 flat angles C4'-P-C4' energy: -37.377 flat angles P-C4'-P energy: -19.306 tors. eta vs tors. theta energy: 6.777 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: 1, replica: 4 ===================================== Write number: 13 Temperature: 0.900000 Total energy: -691.787357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.787357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.787357 (E_RNA) where: Base-Base interactions energy: -459.455 where: short stacking energy: -218.226 Base-Backbone interact. energy: -0.721 local terms energy: -231.611364 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -44.778 flat angles C4'-P-C4' energy: -47.358 flat angles P-C4'-P energy: -36.198 tors. eta vs tors. theta energy: -58.191 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: 2, replica: 10 ===================================== Write number: 13 Temperature: 0.950000 Total energy: -628.315754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.315754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.315754 (E_RNA) where: Base-Base interactions energy: -410.450 where: short stacking energy: -203.676 Base-Backbone interact. energy: -0.777 local terms energy: -217.089449 where: bonds (distance) C4'-P energy: -44.017 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -50.142 flat angles P-C4'-P energy: -31.054 tors. eta vs tors. theta energy: -49.651 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: 3 ===================================== Write number: 13 Temperature: 1.000000 Total energy: -598.691228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.691228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.691228 (E_RNA) where: Base-Base interactions energy: -369.197 where: short stacking energy: -189.756 Base-Backbone interact. energy: -2.174 local terms energy: -227.320680 where: bonds (distance) C4'-P energy: -38.391 bonds (distance) P-C4' energy: -49.064 flat angles C4'-P-C4' energy: -42.317 flat angles P-C4'-P energy: -39.501 tors. eta vs tors. theta energy: -58.048 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: 4, replica: 7 ===================================== Write number: 13 Temperature: 1.050000 Total energy: -554.732815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.732815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.732815 (E_RNA) where: Base-Base interactions energy: -371.698 where: short stacking energy: -150.713 Base-Backbone interact. energy: 0.320 local terms energy: -183.354749 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -37.047 flat angles C4'-P-C4' energy: -48.895 flat angles P-C4'-P energy: -20.574 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: 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: 1 ===================================== Write number: 13 Temperature: 1.150000 Total energy: -479.123510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.123510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.123510 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -134.711 Base-Backbone interact. energy: -1.306 local terms energy: -168.950508 where: bonds (distance) C4'-P energy: -30.992 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -42.220 flat angles P-C4'-P energy: -25.770 tors. eta vs tors. theta energy: -28.184 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: 9 ===================================== Write number: 13 Temperature: 1.200000 Total energy: -376.768437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.768437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.768437 (E_RNA) where: Base-Base interactions energy: -208.593 where: short stacking energy: -109.365 Base-Backbone interact. energy: -1.124 local terms energy: -167.051306 where: bonds (distance) C4'-P energy: -43.997 bonds (distance) P-C4' energy: -34.376 flat angles C4'-P-C4' energy: -38.700 flat angles P-C4'-P energy: -32.960 tors. eta vs tors. theta energy: -17.019 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: 8, replica: 5 ===================================== Write number: 13 Temperature: 1.250000 Total energy: -317.615062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.615062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.615062 (E_RNA) where: Base-Base interactions energy: -180.708 where: short stacking energy: -89.135 Base-Backbone interact. energy: 0.540 local terms energy: -137.446857 where: bonds (distance) C4'-P energy: -38.799 bonds (distance) P-C4' energy: -32.296 flat angles C4'-P-C4' energy: -29.044 flat angles P-C4'-P energy: -22.946 tors. eta vs tors. theta energy: -14.363 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: 9, replica: 8 ===================================== Write number: 13 Temperature: 1.300000 Total energy: -300.140825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.140825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.140825 (E_RNA) where: Base-Base interactions energy: -146.319 where: short stacking energy: -68.597 Base-Backbone interact. energy: -0.673 local terms energy: -153.148506 where: bonds (distance) C4'-P energy: -46.547 bonds (distance) P-C4' energy: -39.410 flat angles C4'-P-C4' energy: -35.021 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: 0.165 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: 2 ===================================== Write number: 13 Temperature: 1.350000 Total energy: -200.827431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.827431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.827431 (E_RNA) where: Base-Base interactions energy: -71.934 where: short stacking energy: -44.897 Base-Backbone interact. energy: -0.866 local terms energy: -128.027128 where: bonds (distance) C4'-P energy: -45.425 bonds (distance) P-C4' energy: -38.501 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -22.475 tors. eta vs tors. theta energy: 8.477 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: 1, replica: 4 ===================================== Write number: 14 Temperature: 0.900000 Total energy: -717.156656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.156656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.156656 (E_RNA) where: Base-Base interactions energy: -472.045 where: short stacking energy: -226.353 Base-Backbone interact. energy: 0.748 local terms energy: -245.859497 where: bonds (distance) C4'-P energy: -47.348 bonds (distance) P-C4' energy: -50.968 flat angles C4'-P-C4' energy: -49.506 flat angles P-C4'-P energy: -37.956 tors. eta vs tors. theta energy: -60.082 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: 10 ===================================== Write number: 14 Temperature: 0.950000 Total energy: -608.546828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.546828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.546828 (E_RNA) where: Base-Base interactions energy: -398.969 where: short stacking energy: -167.345 Base-Backbone interact. energy: -0.799 local terms energy: -208.778663 where: bonds (distance) C4'-P energy: -44.925 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -49.827 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -46.443 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: 14 Temperature: 1.000000 Total energy: -591.278447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.278447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.278447 (E_RNA) where: Base-Base interactions energy: -362.526 where: short stacking energy: -186.420 Base-Backbone interact. energy: -1.100 local terms energy: -227.651857 where: bonds (distance) C4'-P energy: -43.611 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -51.445 flat angles P-C4'-P energy: -24.807 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: 7 ===================================== Write number: 14 Temperature: 1.050000 Total energy: -603.559121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.559121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.559121 (E_RNA) where: Base-Base interactions energy: -387.819 where: short stacking energy: -172.706 Base-Backbone interact. energy: 0.582 local terms energy: -216.321458 where: bonds (distance) C4'-P energy: -49.219 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -38.106 tors. eta vs tors. theta energy: -45.573 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: 1 ===================================== Write number: 14 Temperature: 1.100000 Total energy: -536.718885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.718885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.718885 (E_RNA) where: Base-Base interactions energy: -335.844 where: short stacking energy: -153.385 Base-Backbone interact. energy: -0.594 local terms energy: -200.280397 where: bonds (distance) C4'-P energy: -43.234 bonds (distance) P-C4' energy: -46.266 flat angles C4'-P-C4' energy: -48.312 flat angles P-C4'-P energy: -27.810 tors. eta vs tors. theta energy: -34.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 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: 9 ===================================== Write number: 14 Temperature: 1.200000 Total energy: -450.479516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.479516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.479516 (E_RNA) where: Base-Base interactions energy: -268.412 where: short stacking energy: -149.710 Base-Backbone interact. energy: -0.789 local terms energy: -181.277909 where: bonds (distance) C4'-P energy: -29.625 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -34.490 tors. eta vs tors. theta energy: -37.546 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: 8, replica: 5 ===================================== Write number: 14 Temperature: 1.250000 Total energy: -281.510640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.510640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.510640 (E_RNA) where: Base-Base interactions energy: -129.896 where: short stacking energy: -84.880 Base-Backbone interact. energy: -0.633 local terms energy: -150.981455 where: bonds (distance) C4'-P energy: -43.097 bonds (distance) P-C4' energy: -41.796 flat angles C4'-P-C4' energy: -34.551 flat angles P-C4'-P energy: -24.768 tors. eta vs tors. theta energy: -6.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 14 Temperature: 1.300000 Total energy: -211.543851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.543851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.543851 (E_RNA) where: Base-Base interactions energy: -59.391 where: short stacking energy: -53.899 Base-Backbone interact. energy: 1.019 local terms energy: -153.171364 where: bonds (distance) C4'-P energy: -47.126 bonds (distance) P-C4' energy: -47.298 flat angles C4'-P-C4' energy: -38.290 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -1.858 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: 10, replica: 8 ===================================== Write number: 14 Temperature: 1.350000 Total energy: -243.954887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.954887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.954887 (E_RNA) where: Base-Base interactions energy: -109.819 where: short stacking energy: -64.900 Base-Backbone interact. energy: -0.507 local terms energy: -133.629227 where: bonds (distance) C4'-P energy: -43.069 bonds (distance) P-C4' energy: -35.554 flat angles C4'-P-C4' energy: -30.616 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -2.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 15 Temperature: 0.900000 Total energy: -735.875947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.875947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.875947 (E_RNA) where: Base-Base interactions energy: -500.094 where: short stacking energy: -226.843 Base-Backbone interact. energy: -0.905 local terms energy: -234.876438 where: bonds (distance) C4'-P energy: -48.733 bonds (distance) P-C4' energy: -39.695 flat angles C4'-P-C4' energy: -51.941 flat angles P-C4'-P energy: -34.107 tors. eta vs tors. theta energy: -60.400 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 15 Temperature: 0.950000 Total energy: -628.099067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.099067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.099067 (E_RNA) where: Base-Base interactions energy: -388.411 where: short stacking energy: -196.797 Base-Backbone interact. energy: -0.389 local terms energy: -239.299560 where: bonds (distance) C4'-P energy: -45.657 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -51.826 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -62.134 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: 10 ===================================== Write number: 15 Temperature: 1.000000 Total energy: -605.095321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.095321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.095321 (E_RNA) where: Base-Base interactions energy: -389.767 where: short stacking energy: -184.899 Base-Backbone interact. energy: -1.757 local terms energy: -213.572116 where: bonds (distance) C4'-P energy: -45.832 bonds (distance) P-C4' energy: -50.311 flat angles C4'-P-C4' energy: -40.922 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -44.215 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: 4, replica: 7 ===================================== Write number: 15 Temperature: 1.050000 Total energy: -615.103179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.103179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.103179 (E_RNA) where: Base-Base interactions energy: -409.954 where: short stacking energy: -164.745 Base-Backbone interact. energy: -0.700 local terms energy: -204.449097 where: bonds (distance) C4'-P energy: -47.909 bonds (distance) P-C4' energy: -47.288 flat angles C4'-P-C4' energy: -40.981 flat angles P-C4'-P energy: -30.018 tors. eta vs tors. theta energy: -38.252 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: 1 ===================================== Write number: 15 Temperature: 1.100000 Total energy: -516.629510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.629510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.629510 (E_RNA) where: Base-Base interactions energy: -332.633 where: short stacking energy: -149.827 Base-Backbone interact. energy: -0.501 local terms energy: -183.495310 where: bonds (distance) C4'-P energy: -43.690 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -45.702 flat angles P-C4'-P energy: -33.676 tors. eta vs tors. theta energy: -25.078 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 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: 9 ===================================== Write number: 15 Temperature: 1.200000 Total energy: -461.349636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.349636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.349636 (E_RNA) where: Base-Base interactions energy: -271.454 where: short stacking energy: -138.958 Base-Backbone interact. energy: -2.557 local terms energy: -187.339446 where: bonds (distance) C4'-P energy: -38.465 bonds (distance) P-C4' energy: -43.300 flat angles C4'-P-C4' energy: -44.606 flat angles P-C4'-P energy: -23.518 tors. eta vs tors. theta energy: -37.450 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: 5 ===================================== Write number: 15 Temperature: 1.250000 Total energy: -306.103125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.103125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.103125 (E_RNA) where: Base-Base interactions energy: -155.252 where: short stacking energy: -83.827 Base-Backbone interact. energy: 0.080 local terms energy: -150.930963 where: bonds (distance) C4'-P energy: -40.684 bonds (distance) P-C4' energy: -40.999 flat angles C4'-P-C4' energy: -39.977 flat angles P-C4'-P energy: -23.412 tors. eta vs tors. theta energy: -5.860 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: 2 ===================================== Write number: 15 Temperature: 1.300000 Total energy: -216.323927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.323927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.323927 (E_RNA) where: Base-Base interactions energy: -78.651 where: short stacking energy: -61.824 Base-Backbone interact. energy: -0.671 local terms energy: -137.001728 where: bonds (distance) C4'-P energy: -37.785 bonds (distance) P-C4' energy: -38.930 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -19.616 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: 10, replica: 8 ===================================== Write number: 15 Temperature: 1.350000 Total energy: -248.662015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.662015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.662015 (E_RNA) where: Base-Base interactions energy: -117.651 where: short stacking energy: -69.529 Base-Backbone interact. energy: 1.334 local terms energy: -132.345813 where: bonds (distance) C4'-P energy: -40.991 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -27.526 flat angles P-C4'-P energy: -20.257 tors. eta vs tors. theta energy: -5.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 16 Temperature: 0.900000 Total energy: -733.800296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.800296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.800296 (E_RNA) where: Base-Base interactions energy: -481.600 where: short stacking energy: -223.009 Base-Backbone interact. energy: -1.579 local terms energy: -250.621425 where: bonds (distance) C4'-P energy: -49.808 bonds (distance) P-C4' energy: -48.577 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -35.691 tors. eta vs tors. theta energy: -67.812 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: 3 ===================================== Write number: 16 Temperature: 0.950000 Total energy: -613.624983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.624983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.624983 (E_RNA) where: Base-Base interactions energy: -381.367 where: short stacking energy: -203.397 Base-Backbone interact. energy: -2.179 local terms energy: -230.078530 where: bonds (distance) C4'-P energy: -43.248 bonds (distance) P-C4' energy: -44.192 flat angles C4'-P-C4' energy: -46.142 flat angles P-C4'-P energy: -36.310 tors. eta vs tors. theta energy: -60.187 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: 10 ===================================== Write number: 16 Temperature: 1.000000 Total energy: -620.622996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.622996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.622996 (E_RNA) where: Base-Base interactions energy: -402.752 where: short stacking energy: -195.636 Base-Backbone interact. energy: 1.961 local terms energy: -219.832280 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -49.044 flat angles C4'-P-C4' energy: -43.042 flat angles P-C4'-P energy: -25.029 tors. eta vs tors. theta energy: -58.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 16 Temperature: 1.050000 Total energy: -617.110847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.110847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.110847 (E_RNA) where: Base-Base interactions energy: -405.377 where: short stacking energy: -173.255 Base-Backbone interact. energy: -0.540 local terms energy: -211.194491 where: bonds (distance) C4'-P energy: -43.246 bonds (distance) P-C4' energy: -38.691 flat angles C4'-P-C4' energy: -44.223 flat angles P-C4'-P energy: -32.919 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 16 Temperature: 1.100000 Total energy: -547.875734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.875734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.875734 (E_RNA) where: Base-Base interactions energy: -353.055 where: short stacking energy: -170.490 Base-Backbone interact. energy: 0.689 local terms energy: -195.509750 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -45.753 flat angles P-C4'-P energy: -22.821 tors. eta vs tors. theta energy: -48.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 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: 9 ===================================== Write number: 16 Temperature: 1.200000 Total energy: -442.977679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.977679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.977679 (E_RNA) where: Base-Base interactions energy: -273.250 where: short stacking energy: -134.389 Base-Backbone interact. energy: 0.002 local terms energy: -169.728826 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -42.111 flat angles C4'-P-C4' energy: -44.823 flat angles P-C4'-P energy: -20.515 tors. eta vs tors. theta energy: -24.078 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: 8, replica: 5 ===================================== Write number: 16 Temperature: 1.250000 Total energy: -350.272369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.272369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.272369 (E_RNA) where: Base-Base interactions energy: -212.664 where: short stacking energy: -126.917 Base-Backbone interact. energy: 0.574 local terms energy: -138.183065 where: bonds (distance) C4'-P energy: -42.346 bonds (distance) P-C4' energy: -37.226 flat angles C4'-P-C4' energy: -26.919 flat angles P-C4'-P energy: -24.865 tors. eta vs tors. theta energy: -6.826 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: 9, replica: 8 ===================================== Write number: 16 Temperature: 1.300000 Total energy: -243.694883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.694883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.694883 (E_RNA) where: Base-Base interactions energy: -105.618 where: short stacking energy: -75.415 Base-Backbone interact. energy: 0.318 local terms energy: -138.395519 where: bonds (distance) C4'-P energy: -39.764 bonds (distance) P-C4' energy: -45.693 flat angles C4'-P-C4' energy: -31.636 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -0.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 16 Temperature: 1.350000 Total energy: -207.480787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.480787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.480787 (E_RNA) where: Base-Base interactions energy: -93.796 where: short stacking energy: -58.947 Base-Backbone interact. energy: 4.445 local terms energy: -118.130354 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -25.654 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -33.538 tors. eta vs tors. theta energy: 8.829 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: 1, replica: 4 ===================================== Write number: 17 Temperature: 0.900000 Total energy: -742.966695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.966695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.966695 (E_RNA) where: Base-Base interactions energy: -496.993 where: short stacking energy: -231.266 Base-Backbone interact. energy: -1.035 local terms energy: -244.939671 where: bonds (distance) C4'-P energy: -54.268 bonds (distance) P-C4' energy: -44.969 flat angles C4'-P-C4' energy: -47.943 flat angles P-C4'-P energy: -33.844 tors. eta vs tors. theta energy: -63.917 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: 2, replica: 10 ===================================== Write number: 17 Temperature: 0.950000 Total energy: -643.011421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.011421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.011421 (E_RNA) where: Base-Base interactions energy: -420.126 where: short stacking energy: -197.088 Base-Backbone interact. energy: -1.585 local terms energy: -221.300768 where: bonds (distance) C4'-P energy: -46.136 bonds (distance) P-C4' energy: -44.038 flat angles C4'-P-C4' energy: -44.954 flat angles P-C4'-P energy: -30.438 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: 3, replica: 3 ===================================== Write number: 17 Temperature: 1.000000 Total energy: -589.336456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.336456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.336456 (E_RNA) where: Base-Base interactions energy: -369.186 where: short stacking energy: -185.002 Base-Backbone interact. energy: 0.586 local terms energy: -220.736398 where: bonds (distance) C4'-P energy: -42.196 bonds (distance) P-C4' energy: -47.975 flat angles C4'-P-C4' energy: -49.034 flat angles P-C4'-P energy: -31.112 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: 4, replica: 7 ===================================== Write number: 17 Temperature: 1.050000 Total energy: -618.882234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.882234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.882234 (E_RNA) where: Base-Base interactions energy: -408.967 where: short stacking energy: -173.039 Base-Backbone interact. energy: -1.312 local terms energy: -208.603284 where: bonds (distance) C4'-P energy: -39.390 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -28.651 tors. eta vs tors. theta energy: -52.373 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: 1 ===================================== Write number: 17 Temperature: 1.100000 Total energy: -552.177453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.177453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.177453 (E_RNA) where: Base-Base interactions energy: -353.497 where: short stacking energy: -174.934 Base-Backbone interact. energy: 0.114 local terms energy: -198.794197 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -48.734 flat angles P-C4'-P energy: -23.796 tors. eta vs tors. theta energy: -54.913 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: 6, replica: 9 ===================================== Write number: 17 Temperature: 1.150000 Total energy: -473.341139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.341139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.341139 (E_RNA) where: Base-Base interactions energy: -287.953 where: short stacking energy: -153.236 Base-Backbone interact. energy: -1.306 local terms energy: -184.081456 where: bonds (distance) C4'-P energy: -34.574 bonds (distance) P-C4' energy: -33.522 flat angles C4'-P-C4' energy: -43.701 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -42.143 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: 7, replica: 6 ===================================== Write number: 17 Temperature: 1.200000 Total energy: -457.588859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.588859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.588859 (E_RNA) where: Base-Base interactions energy: -280.600 where: short stacking energy: -137.187 Base-Backbone interact. energy: -1.554 local terms energy: -175.434782 where: bonds (distance) C4'-P energy: -39.275 bonds (distance) P-C4' energy: -38.920 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -29.799 tors. eta vs tors. theta energy: -32.583 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: 17 Temperature: 1.250000 Total energy: -362.863251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.863251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.863251 (E_RNA) where: Base-Base interactions energy: -213.855 where: short stacking energy: -103.686 Base-Backbone interact. energy: -0.547 local terms energy: -148.461130 where: bonds (distance) C4'-P energy: -33.600 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -44.421 flat angles P-C4'-P energy: -11.065 tors. eta vs tors. theta energy: -14.642 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: 9, replica: 8 ===================================== Write number: 17 Temperature: 1.300000 Total energy: -215.267912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.267912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.267912 (E_RNA) where: Base-Base interactions energy: -76.059 where: short stacking energy: -66.453 Base-Backbone interact. energy: -0.572 local terms energy: -138.636059 where: bonds (distance) C4'-P energy: -49.069 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -34.653 flat angles P-C4'-P energy: -18.689 tors. eta vs tors. theta energy: -1.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 17 Temperature: 1.350000 Total energy: -206.119117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.119117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.119117 (E_RNA) where: Base-Base interactions energy: -76.085 where: short stacking energy: -53.418 Base-Backbone interact. energy: -1.052 local terms energy: -128.982371 where: bonds (distance) C4'-P energy: -36.133 bonds (distance) P-C4' energy: -45.754 flat angles C4'-P-C4' energy: -27.488 flat angles P-C4'-P energy: -23.709 tors. eta vs tors. theta energy: 4.102 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 18 Temperature: 0.900000 Total energy: -741.360605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.360605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.360605 (E_RNA) where: Base-Base interactions energy: -499.612 where: short stacking energy: -226.312 Base-Backbone interact. energy: -1.248 local terms energy: -240.500432 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -42.217 flat angles C4'-P-C4' energy: -52.390 flat angles P-C4'-P energy: -31.426 tors. eta vs tors. theta energy: -66.397 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: 2, replica: 10 ===================================== Write number: 18 Temperature: 0.950000 Total energy: -619.995543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.995543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.995543 (E_RNA) where: Base-Base interactions energy: -386.097 where: short stacking energy: -188.928 Base-Backbone interact. energy: -2.208 local terms energy: -231.691366 where: bonds (distance) C4'-P energy: -47.569 bonds (distance) P-C4' energy: -46.097 flat angles C4'-P-C4' energy: -47.426 flat angles P-C4'-P energy: -41.955 tors. eta vs tors. theta energy: -48.644 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: 3, replica: 7 ===================================== Write number: 18 Temperature: 1.000000 Total energy: -668.492600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.492600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.492600 (E_RNA) where: Base-Base interactions energy: -438.517 where: short stacking energy: -190.506 Base-Backbone interact. energy: -2.404 local terms energy: -227.571436 where: bonds (distance) C4'-P energy: -36.871 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -38.167 tors. eta vs tors. theta energy: -58.316 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: 3 ===================================== Write number: 18 Temperature: 1.050000 Total energy: -567.342860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.342860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.342860 (E_RNA) where: Base-Base interactions energy: -349.513 where: short stacking energy: -179.042 Base-Backbone interact. energy: -1.249 local terms energy: -216.580886 where: bonds (distance) C4'-P energy: -44.011 bonds (distance) P-C4' energy: -45.850 flat angles C4'-P-C4' energy: -51.842 flat angles P-C4'-P energy: -25.005 tors. eta vs tors. theta energy: -49.873 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: 5, replica: 1 ===================================== Write number: 18 Temperature: 1.100000 Total energy: -550.997229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.997229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.997229 (E_RNA) where: Base-Base interactions energy: -367.278 where: short stacking energy: -176.068 Base-Backbone interact. energy: -1.220 local terms energy: -182.498923 where: bonds (distance) C4'-P energy: -29.361 bonds (distance) P-C4' energy: -33.679 flat angles C4'-P-C4' energy: -43.381 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -46.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 18 Temperature: 1.150000 Total energy: -493.698764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.698764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.698764 (E_RNA) where: Base-Base interactions energy: -311.990 where: short stacking energy: -145.640 Base-Backbone interact. energy: 0.146 local terms energy: -181.854161 where: bonds (distance) C4'-P energy: -34.569 bonds (distance) P-C4' energy: -39.096 flat angles C4'-P-C4' energy: -43.303 flat angles P-C4'-P energy: -32.417 tors. eta vs tors. theta energy: -32.470 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: 6 ===================================== Write number: 18 Temperature: 1.200000 Total energy: -374.800189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.800189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.800189 (E_RNA) where: Base-Base interactions energy: -212.761 where: short stacking energy: -106.653 Base-Backbone interact. energy: -1.037 local terms energy: -161.001930 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -43.591 flat angles C4'-P-C4' energy: -33.788 flat angles P-C4'-P energy: -26.047 tors. eta vs tors. theta energy: -20.045 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: 8, replica: 5 ===================================== Write number: 18 Temperature: 1.250000 Total energy: -474.305908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.305908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.305908 (E_RNA) where: Base-Base interactions energy: -302.011 where: short stacking energy: -125.370 Base-Backbone interact. energy: 0.683 local terms energy: -172.977371 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -43.358 flat angles C4'-P-C4' energy: -40.884 flat angles P-C4'-P energy: -26.032 tors. eta vs tors. theta energy: -24.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 18 Temperature: 1.300000 Total energy: -204.972970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.972970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.972970 (E_RNA) where: Base-Base interactions energy: -79.223 where: short stacking energy: -50.026 Base-Backbone interact. energy: -1.796 local terms energy: -123.953471 where: bonds (distance) C4'-P energy: -39.552 bonds (distance) P-C4' energy: -36.964 flat angles C4'-P-C4' energy: -36.706 flat angles P-C4'-P energy: -18.769 tors. eta vs tors. theta energy: 8.038 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: 10, replica: 8 ===================================== Write number: 18 Temperature: 1.350000 Total energy: -190.362868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.362868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.362868 (E_RNA) where: Base-Base interactions energy: -71.574 where: short stacking energy: -49.475 Base-Backbone interact. energy: 0.575 local terms energy: -119.363251 where: bonds (distance) C4'-P energy: -36.482 bonds (distance) P-C4' energy: -47.608 flat angles C4'-P-C4' energy: -32.851 flat angles P-C4'-P energy: -14.422 tors. eta vs tors. theta energy: 11.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 19 Temperature: 0.900000 Total energy: -732.571984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.571984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.571984 (E_RNA) where: Base-Base interactions energy: -497.792 where: short stacking energy: -226.505 Base-Backbone interact. energy: 0.267 local terms energy: -235.046878 where: bonds (distance) C4'-P energy: -45.343 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -43.271 flat angles P-C4'-P energy: -37.182 tors. eta vs tors. theta energy: -62.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 19 Temperature: 0.950000 Total energy: -681.482510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.482510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.482510 (E_RNA) where: Base-Base interactions energy: -458.359 where: short stacking energy: -201.320 Base-Backbone interact. energy: -1.246 local terms energy: -221.877576 where: bonds (distance) C4'-P energy: -44.503 bonds (distance) P-C4' energy: -38.206 flat angles C4'-P-C4' energy: -48.893 flat angles P-C4'-P energy: -26.231 tors. eta vs tors. theta energy: -64.044 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: 3, replica: 10 ===================================== Write number: 19 Temperature: 1.000000 Total energy: -590.018705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.018705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.018705 (E_RNA) where: Base-Base interactions energy: -398.944 where: short stacking energy: -166.965 Base-Backbone interact. energy: -0.439 local terms energy: -190.636115 where: bonds (distance) C4'-P energy: -42.550 bonds (distance) P-C4' energy: -39.214 flat angles C4'-P-C4' energy: -44.846 flat angles P-C4'-P energy: -25.547 tors. eta vs tors. theta energy: -38.479 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: 3 ===================================== Write number: 19 Temperature: 1.050000 Total energy: -601.159103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.159103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.159103 (E_RNA) where: Base-Base interactions energy: -364.005 where: short stacking energy: -181.464 Base-Backbone interact. energy: -0.753 local terms energy: -236.401092 where: bonds (distance) C4'-P energy: -48.135 bonds (distance) P-C4' energy: -39.224 flat angles C4'-P-C4' energy: -46.852 flat angles P-C4'-P energy: -42.121 tors. eta vs tors. theta energy: -60.068 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: 1 ===================================== Write number: 19 Temperature: 1.100000 Total energy: -566.630739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.630739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.630739 (E_RNA) where: Base-Base interactions energy: -352.598 where: short stacking energy: -179.295 Base-Backbone interact. energy: 5.768 local terms energy: -219.800474 where: bonds (distance) C4'-P energy: -38.605 bonds (distance) P-C4' energy: -48.263 flat angles C4'-P-C4' energy: -52.038 flat angles P-C4'-P energy: -33.943 tors. eta vs tors. theta energy: -46.952 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: 6, replica: 9 ===================================== Write number: 19 Temperature: 1.150000 Total energy: -544.605116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.605116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.605116 (E_RNA) where: Base-Base interactions energy: -353.001 where: short stacking energy: -159.052 Base-Backbone interact. energy: 0.670 local terms energy: -192.274707 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -44.656 flat angles C4'-P-C4' energy: -43.323 flat angles P-C4'-P energy: -29.540 tors. eta vs tors. theta energy: -44.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 19 Temperature: 1.200000 Total energy: -362.655087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.655087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.655087 (E_RNA) where: Base-Base interactions energy: -201.984 where: short stacking energy: -111.960 Base-Backbone interact. energy: 0.559 local terms energy: -161.230584 where: bonds (distance) C4'-P energy: -45.979 bonds (distance) P-C4' energy: -40.318 flat angles C4'-P-C4' energy: -31.230 flat angles P-C4'-P energy: -21.641 tors. eta vs tors. theta energy: -22.062 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: 8, replica: 5 ===================================== Write number: 19 Temperature: 1.250000 Total energy: -470.184580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.184580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.184580 (E_RNA) where: Base-Base interactions energy: -297.782 where: short stacking energy: -139.761 Base-Backbone interact. energy: 1.871 local terms energy: -174.273361 where: bonds (distance) C4'-P energy: -33.138 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -34.260 flat angles P-C4'-P energy: -32.888 tors. eta vs tors. theta energy: -30.005 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: 9, replica: 2 ===================================== Write number: 19 Temperature: 1.300000 Total energy: -247.519693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.519693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.519693 (E_RNA) where: Base-Base interactions energy: -104.001 where: short stacking energy: -70.502 Base-Backbone interact. energy: -2.196 local terms energy: -141.322634 where: bonds (distance) C4'-P energy: -30.652 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -34.320 flat angles P-C4'-P energy: -26.596 tors. eta vs tors. theta energy: -6.977 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 19 Temperature: 1.350000 Total energy: -207.156786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.156786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.156786 (E_RNA) where: Base-Base interactions energy: -80.441 where: short stacking energy: -33.774 Base-Backbone interact. energy: -1.030 local terms energy: -125.686121 where: bonds (distance) C4'-P energy: -35.741 bonds (distance) P-C4' energy: -38.268 flat angles C4'-P-C4' energy: -36.799 flat angles P-C4'-P energy: -24.452 tors. eta vs tors. theta energy: 9.573 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 20 Temperature: 0.900000 Total energy: -736.840322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.840322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.840322 (E_RNA) where: Base-Base interactions energy: -493.117 where: short stacking energy: -220.356 Base-Backbone interact. energy: -0.826 local terms energy: -242.897008 where: bonds (distance) C4'-P energy: -47.465 bonds (distance) P-C4' energy: -51.629 flat angles C4'-P-C4' energy: -51.313 flat angles P-C4'-P energy: -27.925 tors. eta vs tors. theta energy: -64.565 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 20 Temperature: 0.950000 Total energy: -709.400795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.400795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.400795 (E_RNA) where: Base-Base interactions energy: -477.546 where: short stacking energy: -225.281 Base-Backbone interact. energy: 1.302 local terms energy: -233.156237 where: bonds (distance) C4'-P energy: -44.738 bonds (distance) P-C4' energy: -36.164 flat angles C4'-P-C4' energy: -50.796 flat angles P-C4'-P energy: -35.197 tors. eta vs tors. theta energy: -66.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 20 Temperature: 1.000000 Total energy: -636.105520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.105520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.105520 (E_RNA) where: Base-Base interactions energy: -412.922 where: short stacking energy: -169.533 Base-Backbone interact. energy: -3.337 local terms energy: -219.846523 where: bonds (distance) C4'-P energy: -43.258 bonds (distance) P-C4' energy: -46.813 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -34.065 tors. eta vs tors. theta energy: -49.627 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: 4, replica: 3 ===================================== Write number: 20 Temperature: 1.050000 Total energy: -557.425402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.425402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.425402 (E_RNA) where: Base-Base interactions energy: -353.607 where: short stacking energy: -173.758 Base-Backbone interact. energy: -0.344 local terms energy: -203.474202 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -34.590 flat angles C4'-P-C4' energy: -43.943 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -48.546 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: 5, replica: 1 ===================================== Write number: 20 Temperature: 1.100000 Total energy: -537.654585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.654585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.654585 (E_RNA) where: Base-Base interactions energy: -335.238 where: short stacking energy: -158.810 Base-Backbone interact. energy: -0.312 local terms energy: -202.104386 where: bonds (distance) C4'-P energy: -39.803 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -44.929 flat angles P-C4'-P energy: -31.248 tors. eta vs tors. theta energy: -45.014 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: 6, replica: 9 ===================================== Write number: 20 Temperature: 1.150000 Total energy: -507.928158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.928158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.928158 (E_RNA) where: Base-Base interactions energy: -314.594 where: short stacking energy: -156.779 Base-Backbone interact. energy: -0.636 local terms energy: -192.697802 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -47.762 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -16.426 tors. eta vs tors. theta energy: -40.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 20 Temperature: 1.200000 Total energy: -472.099264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.099264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.099264 (E_RNA) where: Base-Base interactions energy: -298.642 where: short stacking energy: -140.317 Base-Backbone interact. energy: -1.585 local terms energy: -171.871928 where: bonds (distance) C4'-P energy: -40.729 bonds (distance) P-C4' energy: -37.675 flat angles C4'-P-C4' energy: -40.527 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -32.102 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: 6 ===================================== Write number: 20 Temperature: 1.250000 Total energy: -360.313433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.313433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.313433 (E_RNA) where: Base-Base interactions energy: -190.137 where: short stacking energy: -118.888 Base-Backbone interact. energy: -0.781 local terms energy: -169.395116 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -47.945 flat angles C4'-P-C4' energy: -34.553 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -24.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 20 Temperature: 1.300000 Total energy: -219.576054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.576054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.576054 (E_RNA) where: Base-Base interactions energy: -91.114 where: short stacking energy: -85.319 Base-Backbone interact. energy: -1.190 local terms energy: -127.272116 where: bonds (distance) C4'-P energy: -37.476 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -26.646 flat angles P-C4'-P energy: -29.129 tors. eta vs tors. theta energy: 3.427 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: 2 ===================================== Write number: 20 Temperature: 1.350000 Total energy: -196.247736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.247736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.247736 (E_RNA) where: Base-Base interactions energy: -63.088 where: short stacking energy: -54.690 Base-Backbone interact. energy: -0.262 local terms energy: -132.897447 where: bonds (distance) C4'-P energy: -38.765 bonds (distance) P-C4' energy: -33.573 flat angles C4'-P-C4' energy: -36.433 flat angles P-C4'-P energy: -22.196 tors. eta vs tors. theta energy: -1.931 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: 1, replica: 7 ===================================== Write number: 21 Temperature: 0.900000 Total energy: -736.153096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.153096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.153096 (E_RNA) where: Base-Base interactions energy: -495.663 where: short stacking energy: -224.735 Base-Backbone interact. energy: 0.590 local terms energy: -241.080173 where: bonds (distance) C4'-P energy: -39.810 bonds (distance) P-C4' energy: -51.878 flat angles C4'-P-C4' energy: -51.274 flat angles P-C4'-P energy: -31.785 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: 2, replica: 4 ===================================== Write number: 21 Temperature: 0.950000 Total energy: -719.621191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.621191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.621191 (E_RNA) where: Base-Base interactions energy: -487.082 where: short stacking energy: -228.799 Base-Backbone interact. energy: -0.845 local terms energy: -231.694161 where: bonds (distance) C4'-P energy: -34.736 bonds (distance) P-C4' energy: -49.376 flat angles C4'-P-C4' energy: -54.295 flat angles P-C4'-P energy: -26.512 tors. eta vs tors. theta energy: -66.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 21 Temperature: 1.000000 Total energy: -673.659480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.659480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.659480 (E_RNA) where: Base-Base interactions energy: -448.892 where: short stacking energy: -178.863 Base-Backbone interact. energy: -1.532 local terms energy: -223.236099 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -30.193 tors. eta vs tors. theta energy: -49.892 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: 4, replica: 3 ===================================== Write number: 21 Temperature: 1.050000 Total energy: -549.118877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.118877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.118877 (E_RNA) where: Base-Base interactions energy: -356.983 where: short stacking energy: -166.513 Base-Backbone interact. energy: -1.031 local terms energy: -191.105723 where: bonds (distance) C4'-P energy: -43.114 bonds (distance) P-C4' energy: -30.968 flat angles C4'-P-C4' energy: -49.362 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -43.825 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: 1 ===================================== Write number: 21 Temperature: 1.100000 Total energy: -551.471222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.471222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.471222 (E_RNA) where: Base-Base interactions energy: -349.471 where: short stacking energy: -161.789 Base-Backbone interact. energy: -0.685 local terms energy: -201.314736 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -41.315 flat angles C4'-P-C4' energy: -45.210 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -44.416 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: 6, replica: 5 ===================================== Write number: 21 Temperature: 1.150000 Total energy: -481.475477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.475477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.475477 (E_RNA) where: Base-Base interactions energy: -297.105 where: short stacking energy: -142.126 Base-Backbone interact. energy: -1.357 local terms energy: -183.013065 where: bonds (distance) C4'-P energy: -39.862 bonds (distance) P-C4' energy: -43.771 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -29.651 tors. eta vs tors. theta energy: -27.528 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: 9 ===================================== Write number: 21 Temperature: 1.200000 Total energy: -479.390079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.390079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.390079 (E_RNA) where: Base-Base interactions energy: -315.591 where: short stacking energy: -154.957 Base-Backbone interact. energy: -2.175 local terms energy: -161.624148 where: bonds (distance) C4'-P energy: -28.649 bonds (distance) P-C4' energy: -36.619 flat angles C4'-P-C4' energy: -41.370 flat angles P-C4'-P energy: -24.724 tors. eta vs tors. theta energy: -30.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 21 Temperature: 1.250000 Total energy: -367.911054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.911054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.911054 (E_RNA) where: Base-Base interactions energy: -217.815 where: short stacking energy: -123.413 Base-Backbone interact. energy: -0.127 local terms energy: -149.968936 where: bonds (distance) C4'-P energy: -26.811 bonds (distance) P-C4' energy: -37.258 flat angles C4'-P-C4' energy: -42.769 flat angles P-C4'-P energy: -17.411 tors. eta vs tors. theta energy: -25.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 21 Temperature: 1.300000 Total energy: -244.016996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.016996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.016996 (E_RNA) where: Base-Base interactions energy: -92.674 where: short stacking energy: -89.189 Base-Backbone interact. energy: 0.497 local terms energy: -151.840102 where: bonds (distance) C4'-P energy: -43.209 bonds (distance) P-C4' energy: -35.563 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -31.292 tors. eta vs tors. theta energy: -0.750 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: 2 ===================================== Write number: 21 Temperature: 1.350000 Total energy: -218.500700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.500700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.500700 (E_RNA) where: Base-Base interactions energy: -100.099 where: short stacking energy: -68.975 Base-Backbone interact. energy: -0.565 local terms energy: -117.836229 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -32.708 flat angles C4'-P-C4' energy: -38.157 flat angles P-C4'-P energy: -8.696 tors. eta vs tors. theta energy: -3.553 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 22 Temperature: 0.900000 Total energy: -730.527124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.527124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.527124 (E_RNA) where: Base-Base interactions energy: -497.297 where: short stacking energy: -225.212 Base-Backbone interact. energy: -1.329 local terms energy: -231.900967 where: bonds (distance) C4'-P energy: -39.785 bonds (distance) P-C4' energy: -42.598 flat angles C4'-P-C4' energy: -51.858 flat angles P-C4'-P energy: -31.833 tors. eta vs tors. theta energy: -65.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 22 Temperature: 0.950000 Total energy: -731.972071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.972071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.972071 (E_RNA) where: Base-Base interactions energy: -490.323 where: short stacking energy: -222.737 Base-Backbone interact. energy: -1.424 local terms energy: -240.224700 where: bonds (distance) C4'-P energy: -41.879 bonds (distance) P-C4' energy: -48.175 flat angles C4'-P-C4' energy: -50.126 flat angles P-C4'-P energy: -32.165 tors. eta vs tors. theta energy: -67.880 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 22 Temperature: 1.000000 Total energy: -693.670444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.670444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.670444 (E_RNA) where: Base-Base interactions energy: -471.790 where: short stacking energy: -203.504 Base-Backbone interact. energy: 0.548 local terms energy: -222.428454 where: bonds (distance) C4'-P energy: -40.861 bonds (distance) P-C4' energy: -47.497 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -32.719 tors. eta vs tors. theta energy: -56.198 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: 3 ===================================== Write number: 22 Temperature: 1.050000 Total energy: -555.526537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.526537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.526537 (E_RNA) where: Base-Base interactions energy: -358.421 where: short stacking energy: -169.848 Base-Backbone interact. energy: -1.905 local terms energy: -195.200113 where: bonds (distance) C4'-P energy: -41.623 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -44.309 flat angles P-C4'-P energy: -19.167 tors. eta vs tors. theta energy: -49.525 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: 1 ===================================== Write number: 22 Temperature: 1.100000 Total energy: -563.213821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.213821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.213821 (E_RNA) where: Base-Base interactions energy: -360.632 where: short stacking energy: -167.613 Base-Backbone interact. energy: -2.437 local terms energy: -200.144940 where: bonds (distance) C4'-P energy: -39.827 bonds (distance) P-C4' energy: -48.425 flat angles C4'-P-C4' energy: -45.425 flat angles P-C4'-P energy: -27.682 tors. eta vs tors. theta energy: -38.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 22 Temperature: 1.150000 Total energy: -484.973713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.973713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.973713 (E_RNA) where: Base-Base interactions energy: -311.265 where: short stacking energy: -141.026 Base-Backbone interact. energy: -4.557 local terms energy: -169.151393 where: bonds (distance) C4'-P energy: -37.120 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -48.156 flat angles P-C4'-P energy: -26.863 tors. eta vs tors. theta energy: -24.295 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: 9 ===================================== Write number: 22 Temperature: 1.200000 Total energy: -484.147076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.147076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.147076 (E_RNA) where: Base-Base interactions energy: -294.980 where: short stacking energy: -147.993 Base-Backbone interact. energy: -3.196 local terms energy: -185.971304 where: bonds (distance) C4'-P energy: -40.989 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -40.605 flat angles P-C4'-P energy: -23.255 tors. eta vs tors. theta energy: -34.094 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: 6 ===================================== Write number: 22 Temperature: 1.250000 Total energy: -358.452146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.452146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.452146 (E_RNA) where: Base-Base interactions energy: -192.346 where: short stacking energy: -104.332 Base-Backbone interact. energy: -1.094 local terms energy: -165.012083 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -39.967 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -13.424 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: 2 ===================================== Write number: 22 Temperature: 1.300000 Total energy: -275.467559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.467559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.467559 (E_RNA) where: Base-Base interactions energy: -140.392 where: short stacking energy: -100.105 Base-Backbone interact. energy: -0.394 local terms energy: -134.680995 where: bonds (distance) C4'-P energy: -30.041 bonds (distance) P-C4' energy: -37.207 flat angles C4'-P-C4' energy: -31.392 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: -17.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 8 ===================================== Write number: 22 Temperature: 1.350000 Total energy: -193.543575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.543575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.543575 (E_RNA) where: Base-Base interactions energy: -80.570 where: short stacking energy: -51.500 Base-Backbone interact. energy: 1.027 local terms energy: -114.000014 where: bonds (distance) C4'-P energy: -38.200 bonds (distance) P-C4' energy: -35.362 flat angles C4'-P-C4' energy: -43.485 flat angles P-C4'-P energy: 0.624 tors. eta vs tors. theta energy: 2.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 4 ===================================== Write number: 23 Temperature: 0.900000 Total energy: -733.167250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.167250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.167250 (E_RNA) where: Base-Base interactions energy: -477.272 where: short stacking energy: -215.364 Base-Backbone interact. energy: -1.567 local terms energy: -254.329046 where: bonds (distance) C4'-P energy: -51.191 bonds (distance) P-C4' energy: -50.794 flat angles C4'-P-C4' energy: -51.765 flat angles P-C4'-P energy: -32.891 tors. eta vs tors. theta energy: -67.688 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: 7 ===================================== Write number: 23 Temperature: 0.950000 Total energy: -699.546320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.546320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.546320 (E_RNA) where: Base-Base interactions energy: -478.815 where: short stacking energy: -203.171 Base-Backbone interact. energy: -0.265 local terms energy: -220.466829 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -37.546 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -35.750 tors. eta vs tors. theta energy: -60.662 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: 3, replica: 10 ===================================== Write number: 23 Temperature: 1.000000 Total energy: -675.221523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.221523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.221523 (E_RNA) where: Base-Base interactions energy: -449.193 where: short stacking energy: -190.707 Base-Backbone interact. energy: -2.665 local terms energy: -223.363397 where: bonds (distance) C4'-P energy: -42.207 bonds (distance) P-C4' energy: -41.460 flat angles C4'-P-C4' energy: -50.166 flat angles P-C4'-P energy: -32.758 tors. eta vs tors. theta energy: -56.772 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: 4, replica: 1 ===================================== Write number: 23 Temperature: 1.050000 Total energy: -605.549615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.549615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.549615 (E_RNA) where: Base-Base interactions energy: -396.268 where: short stacking energy: -195.617 Base-Backbone interact. energy: -0.243 local terms energy: -209.038870 where: bonds (distance) C4'-P energy: -37.152 bonds (distance) P-C4' energy: -42.271 flat angles C4'-P-C4' energy: -48.346 flat angles P-C4'-P energy: -26.017 tors. eta vs tors. theta energy: -55.253 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: 5, replica: 3 ===================================== Write number: 23 Temperature: 1.100000 Total energy: -536.957558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.957558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.957558 (E_RNA) where: Base-Base interactions energy: -335.027 where: short stacking energy: -156.962 Base-Backbone interact. energy: -0.739 local terms energy: -201.192102 where: bonds (distance) C4'-P energy: -40.276 bonds (distance) P-C4' energy: -42.864 flat angles C4'-P-C4' energy: -43.364 flat angles P-C4'-P energy: -35.198 tors. eta vs tors. theta energy: -39.490 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 23 Temperature: 1.150000 Total energy: -533.984911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.984911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.984911 (E_RNA) where: Base-Base interactions energy: -354.362 where: short stacking energy: -156.795 Base-Backbone interact. energy: -0.146 local terms energy: -179.477603 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -31.380 flat angles C4'-P-C4' energy: -41.516 flat angles P-C4'-P energy: -27.496 tors. eta vs tors. theta energy: -38.614 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: 7, replica: 9 ===================================== Write number: 23 Temperature: 1.200000 Total energy: -459.407962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.407962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.407962 (E_RNA) where: Base-Base interactions energy: -296.024 where: short stacking energy: -134.519 Base-Backbone interact. energy: 0.448 local terms energy: -163.831597 where: bonds (distance) C4'-P energy: -45.052 bonds (distance) P-C4' energy: -32.259 flat angles C4'-P-C4' energy: -36.694 flat angles P-C4'-P energy: -16.787 tors. eta vs tors. theta energy: -33.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 23 Temperature: 1.250000 Total energy: -382.170991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.170991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.170991 (E_RNA) where: Base-Base interactions energy: -204.376 where: short stacking energy: -112.612 Base-Backbone interact. energy: 0.377 local terms energy: -178.172343 where: bonds (distance) C4'-P energy: -38.879 bonds (distance) P-C4' energy: -43.042 flat angles C4'-P-C4' energy: -45.138 flat angles P-C4'-P energy: -30.416 tors. eta vs tors. theta energy: -20.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 23 Temperature: 1.300000 Total energy: -273.718457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.718457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.718457 (E_RNA) where: Base-Base interactions energy: -131.555 where: short stacking energy: -80.947 Base-Backbone interact. energy: 0.945 local terms energy: -143.108973 where: bonds (distance) C4'-P energy: -35.389 bonds (distance) P-C4' energy: -42.557 flat angles C4'-P-C4' energy: -40.314 flat angles P-C4'-P energy: -19.259 tors. eta vs tors. theta energy: -5.590 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: 10, replica: 8 ===================================== Write number: 23 Temperature: 1.350000 Total energy: -194.991640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.991640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.991640 (E_RNA) where: Base-Base interactions energy: -70.015 where: short stacking energy: -50.444 Base-Backbone interact. energy: -0.453 local terms energy: -124.524086 where: bonds (distance) C4'-P energy: -33.492 bonds (distance) P-C4' energy: -43.667 flat angles C4'-P-C4' energy: -35.612 flat angles P-C4'-P energy: -18.749 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: 1, replica: 4 ===================================== Write number: 24 Temperature: 0.900000 Total energy: -750.956658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.956658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.956658 (E_RNA) where: Base-Base interactions energy: -504.718 where: short stacking energy: -208.538 Base-Backbone interact. energy: -2.615 local terms energy: -243.623801 where: bonds (distance) C4'-P energy: -47.881 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -51.644 flat angles P-C4'-P energy: -29.266 tors. eta vs tors. theta energy: -67.456 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: 2, replica: 7 ===================================== Write number: 24 Temperature: 0.950000 Total energy: -688.498072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.498072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.498072 (E_RNA) where: Base-Base interactions energy: -463.998 where: short stacking energy: -193.058 Base-Backbone interact. energy: -0.460 local terms energy: -224.039641 where: bonds (distance) C4'-P energy: -44.797 bonds (distance) P-C4' energy: -44.110 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -52.511 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: 24 Temperature: 1.000000 Total energy: -677.121473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.121473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.121473 (E_RNA) where: Base-Base interactions energy: -445.794 where: short stacking energy: -194.733 Base-Backbone interact. energy: -0.431 local terms energy: -230.896559 where: bonds (distance) C4'-P energy: -48.102 bonds (distance) P-C4' energy: -40.700 flat angles C4'-P-C4' energy: -54.876 flat angles P-C4'-P energy: -28.395 tors. eta vs tors. theta energy: -58.823 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: 4, replica: 1 ===================================== Write number: 24 Temperature: 1.050000 Total energy: -591.898028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.898028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.898028 (E_RNA) where: Base-Base interactions energy: -376.109 where: short stacking energy: -185.821 Base-Backbone interact. energy: -1.094 local terms energy: -214.694721 where: bonds (distance) C4'-P energy: -41.549 bonds (distance) P-C4' energy: -44.615 flat angles C4'-P-C4' energy: -46.172 flat angles P-C4'-P energy: -36.155 tors. eta vs tors. theta energy: -46.203 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: 5, replica: 5 ===================================== Write number: 24 Temperature: 1.100000 Total energy: -570.226422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.226422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.226422 (E_RNA) where: Base-Base interactions energy: -369.476 where: short stacking energy: -160.736 Base-Backbone interact. energy: -0.955 local terms energy: -199.795905 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -39.400 flat angles P-C4'-P energy: -30.022 tors. eta vs tors. theta energy: -45.600 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 24 Temperature: 1.150000 Total energy: -492.663244 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.663244 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.663244 (E_RNA) where: Base-Base interactions energy: -305.410 where: short stacking energy: -164.818 Base-Backbone interact. energy: -1.580 local terms energy: -185.672615 where: bonds (distance) C4'-P energy: -36.918 bonds (distance) P-C4' energy: -34.487 flat angles C4'-P-C4' energy: -43.388 flat angles P-C4'-P energy: -25.804 tors. eta vs tors. theta energy: -45.076 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: 9 ===================================== Write number: 24 Temperature: 1.200000 Total energy: -474.234476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.234476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.234476 (E_RNA) where: Base-Base interactions energy: -291.709 where: short stacking energy: -135.456 Base-Backbone interact. energy: -0.846 local terms energy: -181.679500 where: bonds (distance) C4'-P energy: -36.385 bonds (distance) P-C4' energy: -48.559 flat angles C4'-P-C4' energy: -36.407 flat angles P-C4'-P energy: -22.677 tors. eta vs tors. theta energy: -37.651 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 24 Temperature: 1.250000 Total energy: -365.883005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.883005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.883005 (E_RNA) where: Base-Base interactions energy: -230.610 where: short stacking energy: -107.684 Base-Backbone interact. energy: -1.228 local terms energy: -134.045067 where: bonds (distance) C4'-P energy: -32.058 bonds (distance) P-C4' energy: -37.394 flat angles C4'-P-C4' energy: -22.873 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -15.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 24 Temperature: 1.300000 Total energy: -216.290585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.290585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.290585 (E_RNA) where: Base-Base interactions energy: -78.402 where: short stacking energy: -71.073 Base-Backbone interact. energy: -0.737 local terms energy: -137.151006 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -38.259 flat angles C4'-P-C4' energy: -37.906 flat angles P-C4'-P energy: -18.836 tors. eta vs tors. theta energy: -4.382 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: 2 ===================================== Write number: 24 Temperature: 1.350000 Total energy: -236.331765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.331765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.331765 (E_RNA) where: Base-Base interactions energy: -106.644 where: short stacking energy: -70.032 Base-Backbone interact. energy: -0.555 local terms energy: -129.133174 where: bonds (distance) C4'-P energy: -32.497 bonds (distance) P-C4' energy: -38.616 flat angles C4'-P-C4' energy: -37.818 flat angles P-C4'-P energy: -19.500 tors. eta vs tors. theta energy: -0.702 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: 1, replica: 4 ===================================== Write number: 25 Temperature: 0.900000 Total energy: -736.617216 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.617216 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.617216 (E_RNA) where: Base-Base interactions energy: -496.212 where: short stacking energy: -229.137 Base-Backbone interact. energy: -1.181 local terms energy: -239.223588 where: bonds (distance) C4'-P energy: -45.026 bonds (distance) P-C4' energy: -43.829 flat angles C4'-P-C4' energy: -48.442 flat angles P-C4'-P energy: -37.575 tors. eta vs tors. theta energy: -64.352 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: 2, replica: 7 ===================================== Write number: 25 Temperature: 0.950000 Total energy: -742.285695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.285695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.285695 (E_RNA) where: Base-Base interactions energy: -506.644 where: short stacking energy: -225.420 Base-Backbone interact. energy: -0.666 local terms energy: -234.975027 where: bonds (distance) C4'-P energy: -41.575 bonds (distance) P-C4' energy: -50.449 flat angles C4'-P-C4' energy: -51.005 flat angles P-C4'-P energy: -29.870 tors. eta vs tors. theta energy: -62.076 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: 10 ===================================== Write number: 25 Temperature: 1.000000 Total energy: -696.277773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.277773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.277773 (E_RNA) where: Base-Base interactions energy: -464.074 where: short stacking energy: -200.577 Base-Backbone interact. energy: -1.064 local terms energy: -231.139978 where: bonds (distance) C4'-P energy: -44.366 bonds (distance) P-C4' energy: -50.207 flat angles C4'-P-C4' energy: -50.073 flat angles P-C4'-P energy: -27.648 tors. eta vs tors. theta energy: -58.846 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: 1 ===================================== Write number: 25 Temperature: 1.050000 Total energy: -587.219846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.219846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.219846 (E_RNA) where: Base-Base interactions energy: -378.612 where: short stacking energy: -173.388 Base-Backbone interact. energy: -1.260 local terms energy: -207.347446 where: bonds (distance) C4'-P energy: -36.359 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -46.752 flat angles P-C4'-P energy: -27.855 tors. eta vs tors. theta energy: -51.476 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 25 Temperature: 1.100000 Total energy: -548.754785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.754785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.754785 (E_RNA) where: Base-Base interactions energy: -371.169 where: short stacking energy: -169.031 Base-Backbone interact. energy: 1.998 local terms energy: -179.583597 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -39.005 flat angles C4'-P-C4' energy: -42.133 flat angles P-C4'-P energy: -26.999 tors. eta vs tors. theta energy: -33.237 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: 6, replica: 9 ===================================== Write number: 25 Temperature: 1.150000 Total energy: -488.352986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.352986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.352986 (E_RNA) where: Base-Base interactions energy: -302.120 where: short stacking energy: -145.271 Base-Backbone interact. energy: -0.876 local terms energy: -185.357269 where: bonds (distance) C4'-P energy: -48.230 bonds (distance) P-C4' energy: -45.744 flat angles C4'-P-C4' energy: -33.516 flat angles P-C4'-P energy: -27.880 tors. eta vs tors. theta energy: -29.987 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: 7, replica: 3 ===================================== Write number: 25 Temperature: 1.200000 Total energy: -457.388189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.388189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.388189 (E_RNA) where: Base-Base interactions energy: -289.530 where: short stacking energy: -145.045 Base-Backbone interact. energy: -0.474 local terms energy: -167.383796 where: bonds (distance) C4'-P energy: -43.477 bonds (distance) P-C4' energy: -33.792 flat angles C4'-P-C4' energy: -35.394 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -29.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 25 Temperature: 1.250000 Total energy: -376.342631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.342631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.342631 (E_RNA) where: Base-Base interactions energy: -237.684 where: short stacking energy: -119.414 Base-Backbone interact. energy: 4.757 local terms energy: -143.415171 where: bonds (distance) C4'-P energy: -34.882 bonds (distance) P-C4' energy: -32.868 flat angles C4'-P-C4' energy: -29.132 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -19.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 25 Temperature: 1.300000 Total energy: -220.280243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.280243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.280243 (E_RNA) where: Base-Base interactions energy: -97.887 where: short stacking energy: -69.011 Base-Backbone interact. energy: 0.903 local terms energy: -123.296688 where: bonds (distance) C4'-P energy: -31.965 bonds (distance) P-C4' energy: -38.075 flat angles C4'-P-C4' energy: -41.700 flat angles P-C4'-P energy: -6.897 tors. eta vs tors. theta energy: -4.659 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: 2 ===================================== Write number: 25 Temperature: 1.350000 Total energy: -193.976618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.976618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.976618 (E_RNA) where: Base-Base interactions energy: -60.167 where: short stacking energy: -57.292 Base-Backbone interact. energy: -0.410 local terms energy: -133.399908 where: bonds (distance) C4'-P energy: -27.881 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -23.845 tors. eta vs tors. theta energy: -3.906 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: 7 ===================================== Write number: 26 Temperature: 0.900000 Total energy: -748.088271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.088271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.088271 (E_RNA) where: Base-Base interactions energy: -508.944 where: short stacking energy: -213.238 Base-Backbone interact. energy: -1.476 local terms energy: -237.668716 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -50.403 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -36.106 tors. eta vs tors. theta energy: -63.762 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 26 Temperature: 0.950000 Total energy: -719.588700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.588700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.588700 (E_RNA) where: Base-Base interactions energy: -474.213 where: short stacking energy: -219.576 Base-Backbone interact. energy: 0.860 local terms energy: -246.235285 where: bonds (distance) C4'-P energy: -46.095 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -52.685 flat angles P-C4'-P energy: -31.631 tors. eta vs tors. theta energy: -65.978 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: 3, replica: 10 ===================================== Write number: 26 Temperature: 1.000000 Total energy: -688.607255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.607255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.607255 (E_RNA) where: Base-Base interactions energy: -465.974 where: short stacking energy: -203.975 Base-Backbone interact. energy: -2.009 local terms energy: -220.624869 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -47.887 flat angles C4'-P-C4' energy: -48.863 flat angles P-C4'-P energy: -28.508 tors. eta vs tors. theta energy: -61.774 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: 1 ===================================== Write number: 26 Temperature: 1.050000 Total energy: -569.200592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.200592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.200592 (E_RNA) where: Base-Base interactions energy: -372.519 where: short stacking energy: -187.723 Base-Backbone interact. energy: -0.354 local terms energy: -196.327579 where: bonds (distance) C4'-P energy: -31.266 bonds (distance) P-C4' energy: -44.261 flat angles C4'-P-C4' energy: -44.910 flat angles P-C4'-P energy: -29.341 tors. eta vs tors. theta energy: -46.549 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: 5 ===================================== Write number: 26 Temperature: 1.100000 Total energy: -539.872806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.872806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.872806 (E_RNA) where: Base-Base interactions energy: -349.720 where: short stacking energy: -148.684 Base-Backbone interact. energy: 0.230 local terms energy: -190.383084 where: bonds (distance) C4'-P energy: -42.400 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -43.807 flat angles P-C4'-P energy: -25.773 tors. eta vs tors. theta energy: -32.400 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: 9 ===================================== Write number: 26 Temperature: 1.150000 Total energy: -522.256679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.256679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.256679 (E_RNA) where: Base-Base interactions energy: -336.643 where: short stacking energy: -162.406 Base-Backbone interact. energy: -0.498 local terms energy: -185.115928 where: bonds (distance) C4'-P energy: -45.014 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -38.772 flat angles P-C4'-P energy: -28.396 tors. eta vs tors. theta energy: -32.879 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: 7, replica: 3 ===================================== Write number: 26 Temperature: 1.200000 Total energy: -483.272037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.272037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.272037 (E_RNA) where: Base-Base interactions energy: -304.874 where: short stacking energy: -145.349 Base-Backbone interact. energy: -0.464 local terms energy: -177.933651 where: bonds (distance) C4'-P energy: -39.330 bonds (distance) P-C4' energy: -39.162 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -33.385 tors. eta vs tors. theta energy: -29.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 26 Temperature: 1.250000 Total energy: -350.853704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.853704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.853704 (E_RNA) where: Base-Base interactions energy: -191.760 where: short stacking energy: -85.044 Base-Backbone interact. energy: 1.273 local terms energy: -160.367481 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -43.080 flat angles C4'-P-C4' energy: -32.980 flat angles P-C4'-P energy: -28.573 tors. eta vs tors. theta energy: -12.877 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: 8 ===================================== Write number: 26 Temperature: 1.300000 Total energy: -197.681480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.681480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.681480 (E_RNA) where: Base-Base interactions energy: -71.827 where: short stacking energy: -62.663 Base-Backbone interact. energy: 0.480 local terms energy: -126.334458 where: bonds (distance) C4'-P energy: -32.435 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -38.234 flat angles P-C4'-P energy: -14.358 tors. eta vs tors. theta energy: 1.636 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: 2 ===================================== Write number: 26 Temperature: 1.350000 Total energy: -208.866982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.866982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.866982 (E_RNA) where: Base-Base interactions energy: -81.672 where: short stacking energy: -76.980 Base-Backbone interact. energy: 1.829 local terms energy: -129.023929 where: bonds (distance) C4'-P energy: -27.535 bonds (distance) P-C4' energy: -39.428 flat angles C4'-P-C4' energy: -34.879 flat angles P-C4'-P energy: -20.892 tors. eta vs tors. theta energy: -6.290 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: 7 ===================================== Write number: 27 Temperature: 0.900000 Total energy: -751.335527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.335527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.335527 (E_RNA) where: Base-Base interactions energy: -510.170 where: short stacking energy: -233.278 Base-Backbone interact. energy: -1.894 local terms energy: -239.271464 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -47.301 flat angles C4'-P-C4' energy: -48.316 flat angles P-C4'-P energy: -33.306 tors. eta vs tors. theta energy: -68.239 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: 2, replica: 10 ===================================== Write number: 27 Temperature: 0.950000 Total energy: -715.585418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.585418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.585418 (E_RNA) where: Base-Base interactions energy: -499.682 where: short stacking energy: -211.524 Base-Backbone interact. energy: -1.475 local terms energy: -214.428462 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -38.325 flat angles C4'-P-C4' energy: -47.698 flat angles P-C4'-P energy: -28.914 tors. eta vs tors. theta energy: -62.846 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 27 Temperature: 1.000000 Total energy: -690.426767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.426767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.426767 (E_RNA) where: Base-Base interactions energy: -458.275 where: short stacking energy: -199.076 Base-Backbone interact. energy: -1.422 local terms energy: -230.729318 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -51.111 flat angles C4'-P-C4' energy: -33.431 flat angles P-C4'-P energy: -40.016 tors. eta vs tors. theta energy: -63.023 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: 1 ===================================== Write number: 27 Temperature: 1.050000 Total energy: -574.560886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.560886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.560886 (E_RNA) where: Base-Base interactions energy: -369.350 where: short stacking energy: -193.967 Base-Backbone interact. energy: -0.558 local terms energy: -204.652848 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -45.555 flat angles P-C4'-P energy: -22.345 tors. eta vs tors. theta energy: -57.872 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: 5, replica: 5 ===================================== Write number: 27 Temperature: 1.100000 Total energy: -573.158243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.158243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.158243 (E_RNA) where: Base-Base interactions energy: -374.260 where: short stacking energy: -162.166 Base-Backbone interact. energy: -1.053 local terms energy: -197.845268 where: bonds (distance) C4'-P energy: -38.778 bonds (distance) P-C4' energy: -49.334 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -41.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 27 Temperature: 1.150000 Total energy: -536.473622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.473622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.473622 (E_RNA) where: Base-Base interactions energy: -337.903 where: short stacking energy: -170.715 Base-Backbone interact. energy: -0.558 local terms energy: -198.013362 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -39.009 flat angles C4'-P-C4' energy: -48.339 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -40.220 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: 3 ===================================== Write number: 27 Temperature: 1.200000 Total energy: -499.600230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.600230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.600230 (E_RNA) where: Base-Base interactions energy: -312.358 where: short stacking energy: -161.720 Base-Backbone interact. energy: -0.552 local terms energy: -186.690652 where: bonds (distance) C4'-P energy: -48.537 bonds (distance) P-C4' energy: -39.614 flat angles C4'-P-C4' energy: -39.675 flat angles P-C4'-P energy: -24.465 tors. eta vs tors. theta energy: -34.399 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: 8, replica: 6 ===================================== Write number: 27 Temperature: 1.250000 Total energy: -383.595562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.595562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.595562 (E_RNA) where: Base-Base interactions energy: -234.404 where: short stacking energy: -113.856 Base-Backbone interact. energy: -1.400 local terms energy: -147.792079 where: bonds (distance) C4'-P energy: -32.652 bonds (distance) P-C4' energy: -40.076 flat angles C4'-P-C4' energy: -35.351 flat angles P-C4'-P energy: -23.068 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 27 Temperature: 1.300000 Total energy: -215.401761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.401761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.401761 (E_RNA) where: Base-Base interactions energy: -73.314 where: short stacking energy: -70.315 Base-Backbone interact. energy: 1.277 local terms energy: -143.365215 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -44.218 flat angles C4'-P-C4' energy: -39.060 flat angles P-C4'-P energy: -20.177 tors. eta vs tors. theta energy: -0.220 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: 10, replica: 2 ===================================== Write number: 27 Temperature: 1.350000 Total energy: -192.938025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.938025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.938025 (E_RNA) where: Base-Base interactions energy: -66.434 where: short stacking energy: -60.433 Base-Backbone interact. energy: -0.988 local terms energy: -125.516002 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -46.134 flat angles C4'-P-C4' energy: -24.666 flat angles P-C4'-P energy: -17.541 tors. eta vs tors. theta energy: 5.667 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: 7 ===================================== Write number: 28 Temperature: 0.900000 Total energy: -750.689179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.689179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.689179 (E_RNA) where: Base-Base interactions energy: -524.558 where: short stacking energy: -219.719 Base-Backbone interact. energy: -0.087 local terms energy: -226.045035 where: bonds (distance) C4'-P energy: -41.326 bonds (distance) P-C4' energy: -43.527 flat angles C4'-P-C4' energy: -50.462 flat angles P-C4'-P energy: -31.781 tors. eta vs tors. theta energy: -58.950 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: 2, replica: 10 ===================================== Write number: 28 Temperature: 0.950000 Total energy: -704.721903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.721903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.721903 (E_RNA) where: Base-Base interactions energy: -479.052 where: short stacking energy: -195.464 Base-Backbone interact. energy: 2.648 local terms energy: -228.317767 where: bonds (distance) C4'-P energy: -46.236 bonds (distance) P-C4' energy: -43.885 flat angles C4'-P-C4' energy: -52.206 flat angles P-C4'-P energy: -29.652 tors. eta vs tors. theta energy: -56.339 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: 4 ===================================== Write number: 28 Temperature: 1.000000 Total energy: -698.030357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.030357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.030357 (E_RNA) where: Base-Base interactions energy: -493.458 where: short stacking energy: -214.803 Base-Backbone interact. energy: 0.795 local terms energy: -205.366537 where: bonds (distance) C4'-P energy: -30.670 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -52.332 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: -60.352 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: 4, replica: 1 ===================================== Write number: 28 Temperature: 1.050000 Total energy: -586.705576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.705576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.705576 (E_RNA) where: Base-Base interactions energy: -384.994 where: short stacking energy: -186.171 Base-Backbone interact. energy: -1.768 local terms energy: -199.944339 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -36.862 flat angles C4'-P-C4' energy: -46.115 flat angles P-C4'-P energy: -32.559 tors. eta vs tors. theta energy: -49.101 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 28 Temperature: 1.100000 Total energy: -570.879811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.879811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.879811 (E_RNA) where: Base-Base interactions energy: -373.289 where: short stacking energy: -153.839 Base-Backbone interact. energy: -1.757 local terms energy: -195.833679 where: bonds (distance) C4'-P energy: -35.169 bonds (distance) P-C4' energy: -43.978 flat angles C4'-P-C4' energy: -52.534 flat angles P-C4'-P energy: -34.476 tors. eta vs tors. theta energy: -29.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 28 Temperature: 1.150000 Total energy: -476.621998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.621998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.621998 (E_RNA) where: Base-Base interactions energy: -311.465 where: short stacking energy: -140.858 Base-Backbone interact. energy: 2.728 local terms energy: -167.885025 where: bonds (distance) C4'-P energy: -29.690 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -32.579 flat angles P-C4'-P energy: -37.692 tors. eta vs tors. theta energy: -26.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 28 Temperature: 1.200000 Total energy: -438.389019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.389019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.389019 (E_RNA) where: Base-Base interactions energy: -259.369 where: short stacking energy: -141.344 Base-Backbone interact. energy: -0.710 local terms energy: -178.310214 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -45.912 flat angles C4'-P-C4' energy: -31.827 flat angles P-C4'-P energy: -28.481 tors. eta vs tors. theta energy: -31.233 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: 8, replica: 6 ===================================== Write number: 28 Temperature: 1.250000 Total energy: -343.220898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.220898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.220898 (E_RNA) where: Base-Base interactions energy: -199.171 where: short stacking energy: -117.153 Base-Backbone interact. energy: -0.138 local terms energy: -143.911549 where: bonds (distance) C4'-P energy: -32.469 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -38.784 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: -14.501 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: 2 ===================================== Write number: 28 Temperature: 1.300000 Total energy: -231.591918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.591918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.591918 (E_RNA) where: Base-Base interactions energy: -94.108 where: short stacking energy: -75.765 Base-Backbone interact. energy: 0.915 local terms energy: -138.398891 where: bonds (distance) C4'-P energy: -45.527 bonds (distance) P-C4' energy: -44.627 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -16.211 tors. eta vs tors. theta energy: 7.449 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: 10, replica: 8 ===================================== Write number: 28 Temperature: 1.350000 Total energy: -215.280348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.280348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.280348 (E_RNA) where: Base-Base interactions energy: -85.613 where: short stacking energy: -85.613 Base-Backbone interact. energy: -1.685 local terms energy: -127.981601 where: bonds (distance) C4'-P energy: -38.713 bonds (distance) P-C4' energy: -31.458 flat angles C4'-P-C4' energy: -32.160 flat angles P-C4'-P energy: -19.927 tors. eta vs tors. theta energy: -5.724 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: 7 ===================================== Write number: 29 Temperature: 0.900000 Total energy: -750.891849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.891849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.891849 (E_RNA) where: Base-Base interactions energy: -508.026 where: short stacking energy: -218.400 Base-Backbone interact. energy: -1.305 local terms energy: -241.560422 where: bonds (distance) C4'-P energy: -47.915 bonds (distance) P-C4' energy: -48.108 flat angles C4'-P-C4' energy: -48.341 flat angles P-C4'-P energy: -32.782 tors. eta vs tors. theta energy: -64.415 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 29 Temperature: 0.950000 Total energy: -720.379621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.379621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.379621 (E_RNA) where: Base-Base interactions energy: -489.734 where: short stacking energy: -211.118 Base-Backbone interact. energy: 1.379 local terms energy: -232.024818 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -40.493 flat angles C4'-P-C4' energy: -49.328 flat angles P-C4'-P energy: -33.937 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: 10 ===================================== Write number: 29 Temperature: 1.000000 Total energy: -691.865777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.865777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.865777 (E_RNA) where: Base-Base interactions energy: -457.444 where: short stacking energy: -193.468 Base-Backbone interact. energy: -1.068 local terms energy: -233.354117 where: bonds (distance) C4'-P energy: -48.812 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -49.005 flat angles P-C4'-P energy: -35.861 tors. eta vs tors. theta energy: -57.438 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: 5 ===================================== Write number: 29 Temperature: 1.050000 Total energy: -577.656650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.656650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.656650 (E_RNA) where: Base-Base interactions energy: -376.346 where: short stacking energy: -168.736 Base-Backbone interact. energy: -0.541 local terms energy: -200.769963 where: bonds (distance) C4'-P energy: -46.151 bonds (distance) P-C4' energy: -40.351 flat angles C4'-P-C4' energy: -39.477 flat angles P-C4'-P energy: -32.982 tors. eta vs tors. theta energy: -41.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 29 Temperature: 1.100000 Total energy: -530.012488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.012488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.012488 (E_RNA) where: Base-Base interactions energy: -337.896 where: short stacking energy: -169.459 Base-Backbone interact. energy: -1.617 local terms energy: -190.499316 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -32.933 flat angles C4'-P-C4' energy: -44.549 flat angles P-C4'-P energy: -35.682 tors. eta vs tors. theta energy: -38.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 29 Temperature: 1.150000 Total energy: -508.066308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.066308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.066308 (E_RNA) where: Base-Base interactions energy: -318.719 where: short stacking energy: -144.941 Base-Backbone interact. energy: -1.999 local terms energy: -187.348407 where: bonds (distance) C4'-P energy: -46.725 bonds (distance) P-C4' energy: -33.850 flat angles C4'-P-C4' energy: -33.086 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -40.425 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 29 Temperature: 1.200000 Total energy: -396.680991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.680991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.680991 (E_RNA) where: Base-Base interactions energy: -231.296 where: short stacking energy: -121.610 Base-Backbone interact. energy: -1.641 local terms energy: -163.743801 where: bonds (distance) C4'-P energy: -39.331 bonds (distance) P-C4' energy: -42.399 flat angles C4'-P-C4' energy: -39.378 flat angles P-C4'-P energy: -21.499 tors. eta vs tors. theta energy: -21.138 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: 8, replica: 2 ===================================== Write number: 29 Temperature: 1.250000 Total energy: -250.124333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.124333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.124333 (E_RNA) where: Base-Base interactions energy: -102.271 where: short stacking energy: -97.531 Base-Backbone interact. energy: -0.057 local terms energy: -147.795924 where: bonds (distance) C4'-P energy: -45.071 bonds (distance) P-C4' energy: -37.880 flat angles C4'-P-C4' energy: -25.765 flat angles P-C4'-P energy: -25.098 tors. eta vs tors. theta energy: -13.981 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: 6 ===================================== Write number: 29 Temperature: 1.300000 Total energy: -318.698688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.698688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.698688 (E_RNA) where: Base-Base interactions energy: -172.929 where: short stacking energy: -96.471 Base-Backbone interact. energy: -0.840 local terms energy: -144.929359 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -43.552 flat angles C4'-P-C4' energy: -38.474 flat angles P-C4'-P energy: -18.518 tors. eta vs tors. theta energy: -13.765 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: 10, replica: 8 ===================================== Write number: 29 Temperature: 1.350000 Total energy: -223.375683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.375683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.375683 (E_RNA) where: Base-Base interactions energy: -85.915 where: short stacking energy: -60.328 Base-Backbone interact. energy: -0.331 local terms energy: -137.129609 where: bonds (distance) C4'-P energy: -41.645 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -37.033 flat angles P-C4'-P energy: -22.411 tors. eta vs tors. theta energy: 1.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 30 Temperature: 0.900000 Total energy: -735.910688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.910688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.910688 (E_RNA) where: Base-Base interactions energy: -500.937 where: short stacking energy: -209.543 Base-Backbone interact. energy: -0.549 local terms energy: -234.424787 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -46.830 flat angles P-C4'-P energy: -36.970 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: 2, replica: 4 ===================================== Write number: 30 Temperature: 0.950000 Total energy: -705.014800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.014800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.014800 (E_RNA) where: Base-Base interactions energy: -469.440 where: short stacking energy: -217.837 Base-Backbone interact. energy: -0.347 local terms energy: -235.227753 where: bonds (distance) C4'-P energy: -48.859 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -52.370 flat angles P-C4'-P energy: -28.977 tors. eta vs tors. theta energy: -63.057 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: 3, replica: 10 ===================================== Write number: 30 Temperature: 1.000000 Total energy: -687.298848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.298848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.298848 (E_RNA) where: Base-Base interactions energy: -475.969 where: short stacking energy: -198.412 Base-Backbone interact. energy: -2.263 local terms energy: -209.066885 where: bonds (distance) C4'-P energy: -43.395 bonds (distance) P-C4' energy: -38.894 flat angles C4'-P-C4' energy: -42.436 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -51.676 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: 5 ===================================== Write number: 30 Temperature: 1.050000 Total energy: -563.957437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.957437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.957437 (E_RNA) where: Base-Base interactions energy: -384.765 where: short stacking energy: -151.975 Base-Backbone interact. energy: 0.193 local terms energy: -179.385949 where: bonds (distance) C4'-P energy: -40.572 bonds (distance) P-C4' energy: -35.066 flat angles C4'-P-C4' energy: -40.857 flat angles P-C4'-P energy: -29.765 tors. eta vs tors. theta energy: -33.125 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 30 Temperature: 1.100000 Total energy: -531.055661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.055661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.055661 (E_RNA) where: Base-Base interactions energy: -326.966 where: short stacking energy: -156.196 Base-Backbone interact. energy: -0.350 local terms energy: -203.739142 where: bonds (distance) C4'-P energy: -48.921 bonds (distance) P-C4' energy: -39.982 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -28.769 tors. eta vs tors. theta energy: -38.704 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: 6, replica: 1 ===================================== Write number: 30 Temperature: 1.150000 Total energy: -533.745573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.745573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.745573 (E_RNA) where: Base-Base interactions energy: -344.513 where: short stacking energy: -166.419 Base-Backbone interact. energy: -1.881 local terms energy: -187.352349 where: bonds (distance) C4'-P energy: -39.913 bonds (distance) P-C4' energy: -37.918 flat angles C4'-P-C4' energy: -40.994 flat angles P-C4'-P energy: -28.243 tors. eta vs tors. theta energy: -40.285 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: 7, replica: 3 ===================================== Write number: 30 Temperature: 1.200000 Total energy: -442.230492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.230492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.230492 (E_RNA) where: Base-Base interactions energy: -255.181 where: short stacking energy: -126.986 Base-Backbone interact. energy: -0.244 local terms energy: -186.805941 where: bonds (distance) C4'-P energy: -41.579 bonds (distance) P-C4' energy: -44.716 flat angles C4'-P-C4' energy: -45.430 flat angles P-C4'-P energy: -19.797 tors. eta vs tors. theta energy: -35.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 30 Temperature: 1.250000 Total energy: -237.400553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.400553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.400553 (E_RNA) where: Base-Base interactions energy: -80.578 where: short stacking energy: -78.834 Base-Backbone interact. energy: -0.476 local terms energy: -156.347058 where: bonds (distance) C4'-P energy: -33.936 bonds (distance) P-C4' energy: -41.180 flat angles C4'-P-C4' energy: -39.337 flat angles P-C4'-P energy: -31.089 tors. eta vs tors. theta energy: -10.805 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: 6 ===================================== Write number: 30 Temperature: 1.300000 Total energy: -269.728372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.728372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.728372 (E_RNA) where: Base-Base interactions energy: -128.141 where: short stacking energy: -81.725 Base-Backbone interact. energy: 2.435 local terms energy: -144.022230 where: bonds (distance) C4'-P energy: -33.997 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -16.034 tors. eta vs tors. theta energy: -14.271 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: 8 ===================================== Write number: 30 Temperature: 1.350000 Total energy: -282.114916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.114916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.114916 (E_RNA) where: Base-Base interactions energy: -140.495 where: short stacking energy: -76.751 Base-Backbone interact. energy: 1.731 local terms energy: -143.351334 where: bonds (distance) C4'-P energy: -41.951 bonds (distance) P-C4' energy: -43.731 flat angles C4'-P-C4' energy: -30.844 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -2.195 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: 7 ===================================== Write number: 31 Temperature: 0.900000 Total energy: -734.711281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.711281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.711281 (E_RNA) where: Base-Base interactions energy: -496.569 where: short stacking energy: -219.496 Base-Backbone interact. energy: -1.306 local terms energy: -236.836141 where: bonds (distance) C4'-P energy: -37.887 bonds (distance) P-C4' energy: -45.821 flat angles C4'-P-C4' energy: -51.319 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -66.755 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: 10 ===================================== Write number: 31 Temperature: 0.950000 Total energy: -730.101932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.101932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.101932 (E_RNA) where: Base-Base interactions energy: -486.086 where: short stacking energy: -201.234 Base-Backbone interact. energy: -2.061 local terms energy: -241.954412 where: bonds (distance) C4'-P energy: -43.207 bonds (distance) P-C4' energy: -46.123 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -68.447 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: 3, replica: 4 ===================================== Write number: 31 Temperature: 1.000000 Total energy: -692.727395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.727395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.727395 (E_RNA) where: Base-Base interactions energy: -459.303 where: short stacking energy: -210.049 Base-Backbone interact. energy: -2.375 local terms energy: -231.049520 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -39.929 flat angles C4'-P-C4' energy: -47.669 flat angles P-C4'-P energy: -37.091 tors. eta vs tors. theta energy: -64.748 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: 4, replica: 5 ===================================== Write number: 31 Temperature: 1.050000 Total energy: -568.022643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.022643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.022643 (E_RNA) where: Base-Base interactions energy: -375.516 where: short stacking energy: -151.000 Base-Backbone interact. energy: -1.338 local terms energy: -191.169403 where: bonds (distance) C4'-P energy: -40.893 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -41.544 flat angles P-C4'-P energy: -33.440 tors. eta vs tors. theta energy: -27.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 31 Temperature: 1.100000 Total energy: -538.661019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.661019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.661019 (E_RNA) where: Base-Base interactions energy: -341.212 where: short stacking energy: -156.056 Base-Backbone interact. energy: 1.325 local terms energy: -198.774669 where: bonds (distance) C4'-P energy: -35.794 bonds (distance) P-C4' energy: -42.674 flat angles C4'-P-C4' energy: -48.059 flat angles P-C4'-P energy: -33.260 tors. eta vs tors. theta energy: -38.987 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: 1 ===================================== Write number: 31 Temperature: 1.150000 Total energy: -507.007693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.007693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.007693 (E_RNA) where: Base-Base interactions energy: -325.528 where: short stacking energy: -147.825 Base-Backbone interact. energy: -1.087 local terms energy: -180.392733 where: bonds (distance) C4'-P energy: -37.467 bonds (distance) P-C4' energy: -32.842 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -35.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 31 Temperature: 1.200000 Total energy: -408.445957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.445957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.445957 (E_RNA) where: Base-Base interactions energy: -234.222 where: short stacking energy: -133.729 Base-Backbone interact. energy: -0.856 local terms energy: -173.367879 where: bonds (distance) C4'-P energy: -35.800 bonds (distance) P-C4' energy: -50.218 flat angles C4'-P-C4' energy: -37.785 flat angles P-C4'-P energy: -23.805 tors. eta vs tors. theta energy: -25.760 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: 6 ===================================== Write number: 31 Temperature: 1.250000 Total energy: -293.073614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.073614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.073614 (E_RNA) where: Base-Base interactions energy: -146.069 where: short stacking energy: -90.979 Base-Backbone interact. energy: 1.148 local terms energy: -148.152778 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -41.110 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: -7.925 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: 9, replica: 2 ===================================== Write number: 31 Temperature: 1.300000 Total energy: -211.461487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.461487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.461487 (E_RNA) where: Base-Base interactions energy: -66.814 where: short stacking energy: -57.694 Base-Backbone interact. energy: -0.748 local terms energy: -143.899747 where: bonds (distance) C4'-P energy: -41.794 bonds (distance) P-C4' energy: -44.765 flat angles C4'-P-C4' energy: -32.830 flat angles P-C4'-P energy: -30.988 tors. eta vs tors. theta energy: 6.476 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: 8 ===================================== Write number: 31 Temperature: 1.350000 Total energy: -302.326807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.326807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.326807 (E_RNA) where: Base-Base interactions energy: -150.814 where: short stacking energy: -84.802 Base-Backbone interact. energy: 1.104 local terms energy: -152.616663 where: bonds (distance) C4'-P energy: -41.218 bonds (distance) P-C4' energy: -47.295 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -20.979 tors. eta vs tors. theta energy: -8.528 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: 10 ===================================== Write number: 32 Temperature: 0.900000 Total energy: -738.969965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.969965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.969965 (E_RNA) where: Base-Base interactions energy: -501.835 where: short stacking energy: -222.188 Base-Backbone interact. energy: -0.984 local terms energy: -236.151223 where: bonds (distance) C4'-P energy: -50.675 bonds (distance) P-C4' energy: -44.881 flat angles C4'-P-C4' energy: -47.193 flat angles P-C4'-P energy: -32.495 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: 2, replica: 7 ===================================== Write number: 32 Temperature: 0.950000 Total energy: -730.700684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.700684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.700684 (E_RNA) where: Base-Base interactions energy: -497.800 where: short stacking energy: -228.965 Base-Backbone interact. energy: -0.895 local terms energy: -232.005363 where: bonds (distance) C4'-P energy: -41.477 bonds (distance) P-C4' energy: -48.721 flat angles C4'-P-C4' energy: -41.946 flat angles P-C4'-P energy: -33.602 tors. eta vs tors. theta energy: -66.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 32 Temperature: 1.000000 Total energy: -667.746824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.746824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.746824 (E_RNA) where: Base-Base interactions energy: -445.809 where: short stacking energy: -203.661 Base-Backbone interact. energy: 0.720 local terms energy: -222.658594 where: bonds (distance) C4'-P energy: -40.481 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -37.611 tors. eta vs tors. theta energy: -56.369 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: 5 ===================================== Write number: 32 Temperature: 1.050000 Total energy: -587.707536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.707536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.707536 (E_RNA) where: Base-Base interactions energy: -391.465 where: short stacking energy: -192.256 Base-Backbone interact. energy: 0.455 local terms energy: -196.696570 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -37.259 flat angles C4'-P-C4' energy: -39.455 flat angles P-C4'-P energy: -31.272 tors. eta vs tors. theta energy: -46.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 32 Temperature: 1.100000 Total energy: -535.370209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.370209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.370209 (E_RNA) where: Base-Base interactions energy: -330.175 where: short stacking energy: -142.075 Base-Backbone interact. energy: -1.072 local terms energy: -204.122939 where: bonds (distance) C4'-P energy: -48.909 bonds (distance) P-C4' energy: -35.501 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -36.757 tors. eta vs tors. theta energy: -39.823 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: 9 ===================================== Write number: 32 Temperature: 1.150000 Total energy: -570.206289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.206289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.206289 (E_RNA) where: Base-Base interactions energy: -382.963 where: short stacking energy: -157.131 Base-Backbone interact. energy: 0.337 local terms energy: -187.579620 where: bonds (distance) C4'-P energy: -33.687 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -46.291 flat angles P-C4'-P energy: -31.911 tors. eta vs tors. theta energy: -36.198 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: 3 ===================================== Write number: 32 Temperature: 1.200000 Total energy: -389.230358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.230358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.230358 (E_RNA) where: Base-Base interactions energy: -213.375 where: short stacking energy: -121.430 Base-Backbone interact. energy: -0.515 local terms energy: -175.339579 where: bonds (distance) C4'-P energy: -33.748 bonds (distance) P-C4' energy: -41.503 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -27.467 tors. eta vs tors. theta energy: -27.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 32 Temperature: 1.250000 Total energy: -289.735862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.735862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.735862 (E_RNA) where: Base-Base interactions energy: -135.395 where: short stacking energy: -93.045 Base-Backbone interact. energy: -0.604 local terms energy: -153.736209 where: bonds (distance) C4'-P energy: -39.885 bonds (distance) P-C4' energy: -41.593 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -31.638 tors. eta vs tors. theta energy: -8.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 8 ===================================== Write number: 32 Temperature: 1.300000 Total energy: -275.585392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.585392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.585392 (E_RNA) where: Base-Base interactions energy: -138.295 where: short stacking energy: -71.588 Base-Backbone interact. energy: -2.152 local terms energy: -135.138397 where: bonds (distance) C4'-P energy: -30.320 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -29.245 flat angles P-C4'-P energy: -24.598 tors. eta vs tors. theta energy: -4.318 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: 10, replica: 2 ===================================== Write number: 32 Temperature: 1.350000 Total energy: -208.487661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.487661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.487661 (E_RNA) where: Base-Base interactions energy: -76.829 where: short stacking energy: -56.969 Base-Backbone interact. energy: -0.097 local terms energy: -131.562037 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -38.032 flat angles C4'-P-C4' energy: -39.196 flat angles P-C4'-P energy: -22.209 tors. eta vs tors. theta energy: 7.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 33 Temperature: 0.900000 Total energy: -744.806318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.806318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.806318 (E_RNA) where: Base-Base interactions energy: -503.370 where: short stacking energy: -229.933 Base-Backbone interact. energy: -1.853 local terms energy: -239.583575 where: bonds (distance) C4'-P energy: -47.399 bonds (distance) P-C4' energy: -46.596 flat angles C4'-P-C4' energy: -45.475 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -67.808 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: 2, replica: 7 ===================================== Write number: 33 Temperature: 0.950000 Total energy: -719.030470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.030470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.030470 (E_RNA) where: Base-Base interactions energy: -497.336 where: short stacking energy: -195.906 Base-Backbone interact. energy: -1.189 local terms energy: -220.504934 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -43.162 flat angles C4'-P-C4' energy: -46.392 flat angles P-C4'-P energy: -27.985 tors. eta vs tors. theta energy: -61.346 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: 33 Temperature: 1.000000 Total energy: -673.971507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.971507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.971507 (E_RNA) where: Base-Base interactions energy: -451.596 where: short stacking energy: -204.021 Base-Backbone interact. energy: 0.034 local terms energy: -222.409566 where: bonds (distance) C4'-P energy: -37.047 bonds (distance) P-C4' energy: -47.273 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -24.512 tors. eta vs tors. theta energy: -61.840 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: 5 ===================================== Write number: 33 Temperature: 1.050000 Total energy: -583.802735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.802735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.802735 (E_RNA) where: Base-Base interactions energy: -371.747 where: short stacking energy: -164.939 Base-Backbone interact. energy: -0.596 local terms energy: -211.459862 where: bonds (distance) C4'-P energy: -48.088 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -46.468 flat angles P-C4'-P energy: -25.848 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: 5, replica: 1 ===================================== Write number: 33 Temperature: 1.100000 Total energy: -545.957139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.957139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.957139 (E_RNA) where: Base-Base interactions energy: -362.123 where: short stacking energy: -161.593 Base-Backbone interact. energy: -1.581 local terms energy: -182.253199 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -37.871 flat angles C4'-P-C4' energy: -39.597 flat angles P-C4'-P energy: -21.047 tors. eta vs tors. theta energy: -46.935 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: 33 Temperature: 1.150000 Total energy: -611.767012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.767012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.767012 (E_RNA) where: Base-Base interactions energy: -394.442 where: short stacking energy: -179.945 Base-Backbone interact. energy: -0.538 local terms energy: -216.786965 where: bonds (distance) C4'-P energy: -47.543 bonds (distance) P-C4' energy: -47.831 flat angles C4'-P-C4' energy: -45.998 flat angles P-C4'-P energy: -26.888 tors. eta vs tors. theta energy: -48.526 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: 7, replica: 3 ===================================== Write number: 33 Temperature: 1.200000 Total energy: -394.619893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.619893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.619893 (E_RNA) where: Base-Base interactions energy: -217.617 where: short stacking energy: -129.098 Base-Backbone interact. energy: -0.145 local terms energy: -176.857887 where: bonds (distance) C4'-P energy: -45.752 bonds (distance) P-C4' energy: -25.668 flat angles C4'-P-C4' energy: -42.667 flat angles P-C4'-P energy: -27.651 tors. eta vs tors. theta energy: -35.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 33 Temperature: 1.250000 Total energy: -316.672773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.672773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.672773 (E_RNA) where: Base-Base interactions energy: -165.304 where: short stacking energy: -86.591 Base-Backbone interact. energy: -0.346 local terms energy: -151.022549 where: bonds (distance) C4'-P energy: -41.286 bonds (distance) P-C4' energy: -39.332 flat angles C4'-P-C4' energy: -34.433 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -12.540 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: 6 ===================================== Write number: 33 Temperature: 1.300000 Total energy: -320.227245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.227245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.227245 (E_RNA) where: Base-Base interactions energy: -173.560 where: short stacking energy: -96.700 Base-Backbone interact. energy: 2.191 local terms energy: -148.858523 where: bonds (distance) C4'-P energy: -42.699 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -38.493 flat angles P-C4'-P energy: -11.237 tors. eta vs tors. theta energy: -11.098 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: 10, replica: 2 ===================================== Write number: 33 Temperature: 1.350000 Total energy: -199.511896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.511896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.511896 (E_RNA) where: Base-Base interactions energy: -69.302 where: short stacking energy: -66.462 Base-Backbone interact. energy: 1.639 local terms energy: -131.848977 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -29.119 flat angles P-C4'-P energy: -18.920 tors. eta vs tors. theta energy: -6.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 34 Temperature: 0.900000 Total energy: -743.388511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.388511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.388511 (E_RNA) where: Base-Base interactions energy: -506.656 where: short stacking energy: -202.523 Base-Backbone interact. energy: -2.234 local terms energy: -234.498209 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -49.426 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -37.109 tors. eta vs tors. theta energy: -58.599 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: 10 ===================================== Write number: 34 Temperature: 0.950000 Total energy: -713.685305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.685305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.685305 (E_RNA) where: Base-Base interactions energy: -476.642 where: short stacking energy: -212.858 Base-Backbone interact. energy: -2.176 local terms energy: -234.866918 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -44.816 flat angles C4'-P-C4' energy: -50.910 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -69.382 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: 3, replica: 4 ===================================== Write number: 34 Temperature: 1.000000 Total energy: -681.554020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.554020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.554020 (E_RNA) where: Base-Base interactions energy: -447.806 where: short stacking energy: -207.746 Base-Backbone interact. energy: -0.356 local terms energy: -233.392176 where: bonds (distance) C4'-P energy: -43.075 bonds (distance) P-C4' energy: -46.531 flat angles C4'-P-C4' energy: -48.527 flat angles P-C4'-P energy: -30.802 tors. eta vs tors. theta energy: -64.457 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: 4, replica: 5 ===================================== Write number: 34 Temperature: 1.050000 Total energy: -569.934439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.934439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.934439 (E_RNA) where: Base-Base interactions energy: -375.411 where: short stacking energy: -172.616 Base-Backbone interact. energy: -1.678 local terms energy: -192.845412 where: bonds (distance) C4'-P energy: -45.369 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -41.451 flat angles P-C4'-P energy: -32.187 tors. eta vs tors. theta energy: -33.979 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: 9 ===================================== Write number: 34 Temperature: 1.100000 Total energy: -635.727363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.727363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.727363 (E_RNA) where: Base-Base interactions energy: -422.666 where: short stacking energy: -193.571 Base-Backbone interact. energy: -1.668 local terms energy: -211.393156 where: bonds (distance) C4'-P energy: -40.992 bonds (distance) P-C4' energy: -45.617 flat angles C4'-P-C4' energy: -43.543 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -48.754 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: 6, replica: 1 ===================================== Write number: 34 Temperature: 1.150000 Total energy: -500.519496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.519496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.519496 (E_RNA) where: Base-Base interactions energy: -294.785 where: short stacking energy: -131.559 Base-Backbone interact. energy: -1.217 local terms energy: -204.517090 where: bonds (distance) C4'-P energy: -48.261 bonds (distance) P-C4' energy: -43.377 flat angles C4'-P-C4' energy: -50.982 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -32.657 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: 3 ===================================== Write number: 34 Temperature: 1.200000 Total energy: -397.769937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.769937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.769937 (E_RNA) where: Base-Base interactions energy: -229.551 where: short stacking energy: -123.931 Base-Backbone interact. energy: 0.424 local terms energy: -168.642803 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -41.982 flat angles C4'-P-C4' energy: -40.101 flat angles P-C4'-P energy: -23.866 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: 8 ===================================== Write number: 34 Temperature: 1.250000 Total energy: -280.686621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.686621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.686621 (E_RNA) where: Base-Base interactions energy: -138.934 where: short stacking energy: -65.714 Base-Backbone interact. energy: -1.014 local terms energy: -140.738629 where: bonds (distance) C4'-P energy: -40.100 bonds (distance) P-C4' energy: -37.521 flat angles C4'-P-C4' energy: -45.460 flat angles P-C4'-P energy: -17.802 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: 9, replica: 6 ===================================== Write number: 34 Temperature: 1.300000 Total energy: -312.491756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.491756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.491756 (E_RNA) where: Base-Base interactions energy: -160.322 where: short stacking energy: -74.998 Base-Backbone interact. energy: 0.354 local terms energy: -152.524127 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -50.829 flat angles C4'-P-C4' energy: -35.783 flat angles P-C4'-P energy: -23.185 tors. eta vs tors. theta energy: -5.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 34 Temperature: 1.350000 Total energy: -196.305464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.305464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.305464 (E_RNA) where: Base-Base interactions energy: -72.257 where: short stacking energy: -49.215 Base-Backbone interact. energy: -0.438 local terms energy: -123.610634 where: bonds (distance) C4'-P energy: -39.356 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -33.603 flat angles P-C4'-P energy: -10.951 tors. eta vs tors. theta energy: 1.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 7 ===================================== Write number: 35 Temperature: 0.900000 Total energy: -747.521678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.521678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.521678 (E_RNA) where: Base-Base interactions energy: -519.545 where: short stacking energy: -204.919 Base-Backbone interact. energy: -0.453 local terms energy: -227.523840 where: bonds (distance) C4'-P energy: -47.274 bonds (distance) P-C4' energy: -45.695 flat angles C4'-P-C4' energy: -51.706 flat angles P-C4'-P energy: -29.516 tors. eta vs tors. theta energy: -53.333 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: 2, replica: 10 ===================================== Write number: 35 Temperature: 0.950000 Total energy: -719.222034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.222034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.222034 (E_RNA) where: Base-Base interactions energy: -486.353 where: short stacking energy: -208.266 Base-Backbone interact. energy: -4.666 local terms energy: -228.202247 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -47.521 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -36.070 tors. eta vs tors. theta energy: -57.279 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: 3, replica: 4 ===================================== Write number: 35 Temperature: 1.000000 Total energy: -684.851957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.851957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.851957 (E_RNA) where: Base-Base interactions energy: -454.074 where: short stacking energy: -202.975 Base-Backbone interact. energy: 0.332 local terms energy: -231.110147 where: bonds (distance) C4'-P energy: -45.377 bonds (distance) P-C4' energy: -42.861 flat angles C4'-P-C4' energy: -48.678 flat angles P-C4'-P energy: -32.063 tors. eta vs tors. theta energy: -62.132 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: 9 ===================================== Write number: 35 Temperature: 1.050000 Total energy: -655.717140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.717140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.717140 (E_RNA) where: Base-Base interactions energy: -458.166 where: short stacking energy: -188.506 Base-Backbone interact. energy: -0.475 local terms energy: -197.075951 where: bonds (distance) C4'-P energy: -35.117 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -52.573 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: 5 ===================================== Write number: 35 Temperature: 1.100000 Total energy: -557.650357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.650357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.650357 (E_RNA) where: Base-Base interactions energy: -370.089 where: short stacking energy: -140.545 Base-Backbone interact. energy: 1.801 local terms energy: -189.361890 where: bonds (distance) C4'-P energy: -38.689 bonds (distance) P-C4' energy: -43.008 flat angles C4'-P-C4' energy: -46.388 flat angles P-C4'-P energy: -31.691 tors. eta vs tors. theta energy: -29.587 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: 6, replica: 1 ===================================== Write number: 35 Temperature: 1.150000 Total energy: -532.378351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.378351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.378351 (E_RNA) where: Base-Base interactions energy: -328.419 where: short stacking energy: -156.355 Base-Backbone interact. energy: -0.378 local terms energy: -203.581274 where: bonds (distance) C4'-P energy: -39.181 bonds (distance) P-C4' energy: -40.170 flat angles C4'-P-C4' energy: -45.561 flat angles P-C4'-P energy: -33.728 tors. eta vs tors. theta energy: -44.941 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: 7, replica: 3 ===================================== Write number: 35 Temperature: 1.200000 Total energy: -410.656741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.656741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.656741 (E_RNA) where: Base-Base interactions energy: -234.877 where: short stacking energy: -134.012 Base-Backbone interact. energy: -1.304 local terms energy: -174.475659 where: bonds (distance) C4'-P energy: -30.233 bonds (distance) P-C4' energy: -42.681 flat angles C4'-P-C4' energy: -46.096 flat angles P-C4'-P energy: -21.324 tors. eta vs tors. theta energy: -34.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 35 Temperature: 1.250000 Total energy: -326.052649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.052649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.052649 (E_RNA) where: Base-Base interactions energy: -167.684 where: short stacking energy: -96.009 Base-Backbone interact. energy: 0.213 local terms energy: -158.581648 where: bonds (distance) C4'-P energy: -43.150 bonds (distance) P-C4' energy: -42.435 flat angles C4'-P-C4' energy: -43.835 flat angles P-C4'-P energy: -21.276 tors. eta vs tors. theta energy: -7.885 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: 6 ===================================== Write number: 35 Temperature: 1.300000 Total energy: -281.573066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.573066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.573066 (E_RNA) where: Base-Base interactions energy: -145.527 where: short stacking energy: -76.384 Base-Backbone interact. energy: -0.980 local terms energy: -135.065916 where: bonds (distance) C4'-P energy: -36.356 bonds (distance) P-C4' energy: -36.542 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -25.717 tors. eta vs tors. theta energy: 1.864 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: 10, replica: 2 ===================================== Write number: 35 Temperature: 1.350000 Total energy: -212.303753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.303753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.303753 (E_RNA) where: Base-Base interactions energy: -83.269 where: short stacking energy: -68.169 Base-Backbone interact. energy: 1.357 local terms energy: -130.391682 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -36.813 flat angles C4'-P-C4' energy: -29.477 flat angles P-C4'-P energy: -17.708 tors. eta vs tors. theta energy: -8.280 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: 10 ===================================== Write number: 36 Temperature: 0.900000 Total energy: -752.281367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.281367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.281367 (E_RNA) where: Base-Base interactions energy: -514.076 where: short stacking energy: -212.807 Base-Backbone interact. energy: -2.249 local terms energy: -235.956526 where: bonds (distance) C4'-P energy: -43.866 bonds (distance) P-C4' energy: -47.611 flat angles C4'-P-C4' energy: -52.304 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -62.146 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: 2, replica: 7 ===================================== Write number: 36 Temperature: 0.950000 Total energy: -714.824954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.824954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.824954 (E_RNA) where: Base-Base interactions energy: -481.112 where: short stacking energy: -220.270 Base-Backbone interact. energy: -0.966 local terms energy: -232.747534 where: bonds (distance) C4'-P energy: -40.958 bonds (distance) P-C4' energy: -42.343 flat angles C4'-P-C4' energy: -44.459 flat angles P-C4'-P energy: -38.721 tors. eta vs tors. theta energy: -66.266 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: 9 ===================================== Write number: 36 Temperature: 1.000000 Total energy: -647.874921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.874921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.874921 (E_RNA) where: Base-Base interactions energy: -431.645 where: short stacking energy: -188.244 Base-Backbone interact. energy: -3.288 local terms energy: -212.941515 where: bonds (distance) C4'-P energy: -41.728 bonds (distance) P-C4' energy: -39.594 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -37.235 tors. eta vs tors. theta energy: -48.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 36 Temperature: 1.050000 Total energy: -673.773597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.773597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.773597 (E_RNA) where: Base-Base interactions energy: -446.317 where: short stacking energy: -174.664 Base-Backbone interact. energy: -1.789 local terms energy: -225.668267 where: bonds (distance) C4'-P energy: -46.249 bonds (distance) P-C4' energy: -42.646 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -36.069 tors. eta vs tors. theta energy: -54.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 36 Temperature: 1.100000 Total energy: -551.582598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.582598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.582598 (E_RNA) where: Base-Base interactions energy: -345.905 where: short stacking energy: -177.210 Base-Backbone interact. energy: -0.331 local terms energy: -205.346391 where: bonds (distance) C4'-P energy: -40.115 bonds (distance) P-C4' energy: -38.946 flat angles C4'-P-C4' energy: -43.153 flat angles P-C4'-P energy: -26.941 tors. eta vs tors. theta energy: -56.191 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: 5 ===================================== Write number: 36 Temperature: 1.150000 Total energy: -537.279396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.279396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.279396 (E_RNA) where: Base-Base interactions energy: -340.106 where: short stacking energy: -137.357 Base-Backbone interact. energy: -1.884 local terms energy: -195.289051 where: bonds (distance) C4'-P energy: -37.384 bonds (distance) P-C4' energy: -45.844 flat angles C4'-P-C4' energy: -48.258 flat angles P-C4'-P energy: -26.893 tors. eta vs tors. theta energy: -36.910 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: 7, replica: 3 ===================================== Write number: 36 Temperature: 1.200000 Total energy: -410.358987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.358987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.358987 (E_RNA) where: Base-Base interactions energy: -238.776 where: short stacking energy: -139.205 Base-Backbone interact. energy: 1.042 local terms energy: -172.625276 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -37.032 flat angles C4'-P-C4' energy: -40.162 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -35.662 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: 36 Temperature: 1.250000 Total energy: -303.766670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.766670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.766670 (E_RNA) where: Base-Base interactions energy: -145.202 where: short stacking energy: -82.034 Base-Backbone interact. energy: -1.717 local terms energy: -156.847726 where: bonds (distance) C4'-P energy: -42.058 bonds (distance) P-C4' energy: -40.554 flat angles C4'-P-C4' energy: -37.508 flat angles P-C4'-P energy: -27.839 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: 9, replica: 6 ===================================== Write number: 36 Temperature: 1.300000 Total energy: -301.452332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.452332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.452332 (E_RNA) where: Base-Base interactions energy: -152.480 where: short stacking energy: -89.686 Base-Backbone interact. energy: -0.375 local terms energy: -148.597711 where: bonds (distance) C4'-P energy: -36.041 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -28.413 tors. eta vs tors. theta energy: -1.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 36 Temperature: 1.350000 Total energy: -211.141027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.141027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.141027 (E_RNA) where: Base-Base interactions energy: -77.870 where: short stacking energy: -74.283 Base-Backbone interact. energy: -0.458 local terms energy: -132.813703 where: bonds (distance) C4'-P energy: -38.852 bonds (distance) P-C4' energy: -33.612 flat angles C4'-P-C4' energy: -32.187 flat angles P-C4'-P energy: -25.243 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: 1, replica: 10 ===================================== Write number: 37 Temperature: 0.900000 Total energy: -755.272522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.272522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.272522 (E_RNA) where: Base-Base interactions energy: -502.877 where: short stacking energy: -207.445 Base-Backbone interact. energy: -1.814 local terms energy: -250.581639 where: bonds (distance) C4'-P energy: -47.275 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -47.805 flat angles P-C4'-P energy: -37.359 tors. eta vs tors. theta energy: -66.893 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 37 Temperature: 0.950000 Total energy: -731.524093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.524093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.524093 (E_RNA) where: Base-Base interactions energy: -500.975 where: short stacking energy: -222.551 Base-Backbone interact. energy: -1.498 local terms energy: -229.051194 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -49.516 flat angles C4'-P-C4' energy: -48.978 flat angles P-C4'-P energy: -31.081 tors. eta vs tors. theta energy: -54.762 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: 9 ===================================== Write number: 37 Temperature: 1.000000 Total energy: -676.722515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.722515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.722515 (E_RNA) where: Base-Base interactions energy: -457.121 where: short stacking energy: -203.043 Base-Backbone interact. energy: -0.580 local terms energy: -219.021500 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -41.627 flat angles P-C4'-P energy: -29.302 tors. eta vs tors. theta energy: -54.955 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: 4, replica: 4 ===================================== Write number: 37 Temperature: 1.050000 Total energy: -672.499663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.499663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.499663 (E_RNA) where: Base-Base interactions energy: -456.569 where: short stacking energy: -199.682 Base-Backbone interact. energy: -0.657 local terms energy: -215.273981 where: bonds (distance) C4'-P energy: -44.124 bonds (distance) P-C4' energy: -50.036 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -25.439 tors. eta vs tors. theta energy: -52.896 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: 5, replica: 1 ===================================== Write number: 37 Temperature: 1.100000 Total energy: -565.634529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.634529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.634529 (E_RNA) where: Base-Base interactions energy: -362.875 where: short stacking energy: -176.665 Base-Backbone interact. energy: -0.589 local terms energy: -202.170403 where: bonds (distance) C4'-P energy: -43.925 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -47.333 flat angles P-C4'-P energy: -26.672 tors. eta vs tors. theta energy: -46.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 37 Temperature: 1.150000 Total energy: -536.213351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.213351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.213351 (E_RNA) where: Base-Base interactions energy: -358.262 where: short stacking energy: -153.746 Base-Backbone interact. energy: -0.536 local terms energy: -177.415109 where: bonds (distance) C4'-P energy: -30.908 bonds (distance) P-C4' energy: -39.740 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -27.029 tors. eta vs tors. theta energy: -34.675 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: 7, replica: 3 ===================================== Write number: 37 Temperature: 1.200000 Total energy: -387.555693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.555693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.555693 (E_RNA) where: Base-Base interactions energy: -224.525 where: short stacking energy: -113.593 Base-Backbone interact. energy: -0.319 local terms energy: -162.711533 where: bonds (distance) C4'-P energy: -39.129 bonds (distance) P-C4' energy: -46.446 flat angles C4'-P-C4' energy: -42.772 flat angles P-C4'-P energy: -21.349 tors. eta vs tors. theta energy: -13.016 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: 8, replica: 8 ===================================== Write number: 37 Temperature: 1.250000 Total energy: -338.734938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.734938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.734938 (E_RNA) where: Base-Base interactions energy: -174.088 where: short stacking energy: -94.704 Base-Backbone interact. energy: -1.678 local terms energy: -162.968935 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -37.583 flat angles C4'-P-C4' energy: -41.079 flat angles P-C4'-P energy: -22.755 tors. eta vs tors. theta energy: -15.403 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: 6 ===================================== Write number: 37 Temperature: 1.300000 Total energy: -280.994728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.994728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.994728 (E_RNA) where: Base-Base interactions energy: -141.814 where: short stacking energy: -74.797 Base-Backbone interact. energy: 0.182 local terms energy: -139.362776 where: bonds (distance) C4'-P energy: -41.026 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -19.671 flat angles P-C4'-P energy: -28.272 tors. eta vs tors. theta energy: -10.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 37 Temperature: 1.350000 Total energy: -217.377821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.377821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.377821 (E_RNA) where: Base-Base interactions energy: -79.783 where: short stacking energy: -63.550 Base-Backbone interact. energy: -0.865 local terms energy: -136.729775 where: bonds (distance) C4'-P energy: -40.466 bonds (distance) P-C4' energy: -48.651 flat angles C4'-P-C4' energy: -33.947 flat angles P-C4'-P energy: -18.054 tors. eta vs tors. theta energy: 4.388 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: 1, replica: 10 ===================================== Write number: 38 Temperature: 0.900000 Total energy: -740.658403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.658403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.658403 (E_RNA) where: Base-Base interactions energy: -526.758 where: short stacking energy: -226.564 Base-Backbone interact. energy: 0.557 local terms energy: -214.457870 where: bonds (distance) C4'-P energy: -40.418 bonds (distance) P-C4' energy: -35.219 flat angles C4'-P-C4' energy: -50.737 flat angles P-C4'-P energy: -24.042 tors. eta vs tors. theta energy: -64.042 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: 2, replica: 7 ===================================== Write number: 38 Temperature: 0.950000 Total energy: -730.236116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.236116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.236116 (E_RNA) where: Base-Base interactions energy: -493.818 where: short stacking energy: -213.867 Base-Backbone interact. energy: -0.518 local terms energy: -235.900103 where: bonds (distance) C4'-P energy: -47.379 bonds (distance) P-C4' energy: -42.192 flat angles C4'-P-C4' energy: -50.824 flat angles P-C4'-P energy: -33.620 tors. eta vs tors. theta energy: -61.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 38 Temperature: 1.000000 Total energy: -695.339298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.339298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.339298 (E_RNA) where: Base-Base interactions energy: -472.009 where: short stacking energy: -208.431 Base-Backbone interact. energy: -0.444 local terms energy: -222.886309 where: bonds (distance) C4'-P energy: -42.177 bonds (distance) P-C4' energy: -44.857 flat angles C4'-P-C4' energy: -44.417 flat angles P-C4'-P energy: -32.200 tors. eta vs tors. theta energy: -59.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 38 Temperature: 1.050000 Total energy: -672.906667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.906667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.906667 (E_RNA) where: Base-Base interactions energy: -466.602 where: short stacking energy: -194.179 Base-Backbone interact. energy: -0.266 local terms energy: -206.038370 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -36.353 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -34.481 tors. eta vs tors. theta energy: -47.930 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: 1 ===================================== Write number: 38 Temperature: 1.100000 Total energy: -565.771758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.771758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.771758 (E_RNA) where: Base-Base interactions energy: -349.870 where: short stacking energy: -178.208 Base-Backbone interact. energy: -0.183 local terms energy: -215.718391 where: bonds (distance) C4'-P energy: -36.099 bonds (distance) P-C4' energy: -45.579 flat angles C4'-P-C4' energy: -52.416 flat angles P-C4'-P energy: -33.111 tors. eta vs tors. theta energy: -48.515 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: 5 ===================================== Write number: 38 Temperature: 1.150000 Total energy: -512.791519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.791519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.791519 (E_RNA) where: Base-Base interactions energy: -336.249 where: short stacking energy: -146.043 Base-Backbone interact. energy: -2.204 local terms energy: -174.337555 where: bonds (distance) C4'-P energy: -32.440 bonds (distance) P-C4' energy: -40.186 flat angles C4'-P-C4' energy: -46.612 flat angles P-C4'-P energy: -22.738 tors. eta vs tors. theta energy: -32.362 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: 8 ===================================== Write number: 38 Temperature: 1.200000 Total energy: -350.228973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.228973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.228973 (E_RNA) where: Base-Base interactions energy: -186.552 where: short stacking energy: -105.801 Base-Backbone interact. energy: -0.317 local terms energy: -163.359841 where: bonds (distance) C4'-P energy: -39.646 bonds (distance) P-C4' energy: -46.650 flat angles C4'-P-C4' energy: -42.049 flat angles P-C4'-P energy: -18.829 tors. eta vs tors. theta energy: -16.187 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: 8, replica: 3 ===================================== Write number: 38 Temperature: 1.250000 Total energy: -371.086397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.086397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.086397 (E_RNA) where: Base-Base interactions energy: -205.546 where: short stacking energy: -103.780 Base-Backbone interact. energy: -0.845 local terms energy: -164.695544 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -40.972 flat angles C4'-P-C4' energy: -38.220 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -19.777 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: 9, replica: 6 ===================================== Write number: 38 Temperature: 1.300000 Total energy: -311.260680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.260680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.260680 (E_RNA) where: Base-Base interactions energy: -178.501 where: short stacking energy: -97.218 Base-Backbone interact. energy: -1.139 local terms energy: -131.620636 where: bonds (distance) C4'-P energy: -42.893 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -29.900 flat angles P-C4'-P energy: -14.772 tors. eta vs tors. theta energy: -4.851 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: 10, replica: 2 ===================================== Write number: 38 Temperature: 1.350000 Total energy: -198.898822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.898822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.898822 (E_RNA) where: Base-Base interactions energy: -75.520 where: short stacking energy: -66.611 Base-Backbone interact. energy: -0.138 local terms energy: -123.240645 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -45.672 flat angles C4'-P-C4' energy: -36.486 flat angles P-C4'-P energy: -10.249 tors. eta vs tors. theta energy: -2.422 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: 1, replica: 10 ===================================== Write number: 39 Temperature: 0.900000 Total energy: -747.490376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.490376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.490376 (E_RNA) where: Base-Base interactions energy: -514.781 where: short stacking energy: -205.287 Base-Backbone interact. energy: -0.378 local terms energy: -232.331925 where: bonds (distance) C4'-P energy: -51.634 bonds (distance) P-C4' energy: -35.618 flat angles C4'-P-C4' energy: -51.805 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -63.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 39 Temperature: 0.950000 Total energy: -731.203803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.203803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.203803 (E_RNA) where: Base-Base interactions energy: -501.485 where: short stacking energy: -216.733 Base-Backbone interact. energy: -0.607 local terms energy: -229.111811 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -44.890 flat angles C4'-P-C4' energy: -49.401 flat angles P-C4'-P energy: -28.690 tors. eta vs tors. theta energy: -62.169 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: 39 Temperature: 1.000000 Total energy: -671.768989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.768989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.768989 (E_RNA) where: Base-Base interactions energy: -441.363 where: short stacking energy: -197.843 Base-Backbone interact. energy: -1.185 local terms energy: -229.221136 where: bonds (distance) C4'-P energy: -44.117 bonds (distance) P-C4' energy: -48.914 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -36.556 tors. eta vs tors. theta energy: -52.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 39 Temperature: 1.050000 Total energy: -664.489648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.489648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.489648 (E_RNA) where: Base-Base interactions energy: -441.673 where: short stacking energy: -178.477 Base-Backbone interact. energy: -0.923 local terms energy: -221.894401 where: bonds (distance) C4'-P energy: -50.798 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -33.100 tors. eta vs tors. theta energy: -52.941 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: 1 ===================================== Write number: 39 Temperature: 1.100000 Total energy: -546.357997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.357997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.357997 (E_RNA) where: Base-Base interactions energy: -362.210 where: short stacking energy: -178.512 Base-Backbone interact. energy: 0.775 local terms energy: -184.922960 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -31.081 flat angles C4'-P-C4' energy: -38.649 flat angles P-C4'-P energy: -27.673 tors. eta vs tors. theta energy: -49.884 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: 6, replica: 5 ===================================== Write number: 39 Temperature: 1.150000 Total energy: -485.255447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.255447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.255447 (E_RNA) where: Base-Base interactions energy: -305.159 where: short stacking energy: -127.104 Base-Backbone interact. energy: -0.583 local terms energy: -179.513464 where: bonds (distance) C4'-P energy: -37.997 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -32.569 flat angles P-C4'-P energy: -31.274 tors. eta vs tors. theta energy: -29.332 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: 7, replica: 8 ===================================== Write number: 39 Temperature: 1.200000 Total energy: -365.789383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.789383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.789383 (E_RNA) where: Base-Base interactions energy: -208.567 where: short stacking energy: -112.821 Base-Backbone interact. energy: -0.785 local terms energy: -156.436650 where: bonds (distance) C4'-P energy: -35.962 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -37.019 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -21.655 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 39 Temperature: 1.250000 Total energy: -359.149127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.149127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.149127 (E_RNA) where: Base-Base interactions energy: -193.964 where: short stacking energy: -105.786 Base-Backbone interact. energy: -0.172 local terms energy: -165.013342 where: bonds (distance) C4'-P energy: -35.990 bonds (distance) P-C4' energy: -35.166 flat angles C4'-P-C4' energy: -41.474 flat angles P-C4'-P energy: -32.768 tors. eta vs tors. theta energy: -19.615 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: 6 ===================================== Write number: 39 Temperature: 1.300000 Total energy: -276.485680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.485680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.485680 (E_RNA) where: Base-Base interactions energy: -132.947 where: short stacking energy: -81.847 Base-Backbone interact. energy: -1.330 local terms energy: -142.208210 where: bonds (distance) C4'-P energy: -40.367 bonds (distance) P-C4' energy: -32.934 flat angles C4'-P-C4' energy: -33.759 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -4.202 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: 2 ===================================== Write number: 39 Temperature: 1.350000 Total energy: -204.558703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.558703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.558703 (E_RNA) where: Base-Base interactions energy: -63.783 where: short stacking energy: -64.181 Base-Backbone interact. energy: -0.748 local terms energy: -140.027959 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -32.676 flat angles C4'-P-C4' energy: -38.610 flat angles P-C4'-P energy: -23.945 tors. eta vs tors. theta energy: -12.892 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: 1, replica: 10 ===================================== Write number: 40 Temperature: 0.900000 Total energy: -738.282626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.282626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.282626 (E_RNA) where: Base-Base interactions energy: -503.908 where: short stacking energy: -217.984 Base-Backbone interact. energy: -2.926 local terms energy: -231.448276 where: bonds (distance) C4'-P energy: -35.387 bonds (distance) P-C4' energy: -48.327 flat angles C4'-P-C4' energy: -49.404 flat angles P-C4'-P energy: -35.309 tors. eta vs tors. theta energy: -63.022 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: 7 ===================================== Write number: 40 Temperature: 0.950000 Total energy: -725.314476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.314476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.314476 (E_RNA) where: Base-Base interactions energy: -484.086 where: short stacking energy: -208.410 Base-Backbone interact. energy: -1.805 local terms energy: -239.423341 where: bonds (distance) C4'-P energy: -45.159 bonds (distance) P-C4' energy: -49.710 flat angles C4'-P-C4' energy: -47.293 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -65.442 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: 3, replica: 9 ===================================== Write number: 40 Temperature: 1.000000 Total energy: -711.120223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.120223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.120223 (E_RNA) where: Base-Base interactions energy: -485.935 where: short stacking energy: -203.989 Base-Backbone interact. energy: -0.527 local terms energy: -224.658662 where: bonds (distance) C4'-P energy: -47.954 bonds (distance) P-C4' energy: -37.069 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -56.901 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: 4 ===================================== Write number: 40 Temperature: 1.050000 Total energy: -661.037871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.037871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.037871 (E_RNA) where: Base-Base interactions energy: -438.926 where: short stacking energy: -187.117 Base-Backbone interact. energy: -1.121 local terms energy: -220.990607 where: bonds (distance) C4'-P energy: -44.764 bonds (distance) P-C4' energy: -48.475 flat angles C4'-P-C4' energy: -38.806 flat angles P-C4'-P energy: -33.700 tors. eta vs tors. theta energy: -55.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 40 Temperature: 1.100000 Total energy: -540.896534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.896534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.896534 (E_RNA) where: Base-Base interactions energy: -342.171 where: short stacking energy: -165.375 Base-Backbone interact. energy: -0.302 local terms energy: -198.423093 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -36.696 flat angles C4'-P-C4' energy: -48.557 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -47.214 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: 6, replica: 5 ===================================== Write number: 40 Temperature: 1.150000 Total energy: -500.545111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.545111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.545111 (E_RNA) where: Base-Base interactions energy: -311.440 where: short stacking energy: -145.044 Base-Backbone interact. energy: -0.295 local terms energy: -188.810143 where: bonds (distance) C4'-P energy: -40.596 bonds (distance) P-C4' energy: -39.496 flat angles C4'-P-C4' energy: -36.510 flat angles P-C4'-P energy: -38.260 tors. eta vs tors. theta energy: -33.948 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 40 Temperature: 1.200000 Total energy: -394.028767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.028767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.028767 (E_RNA) where: Base-Base interactions energy: -217.465 where: short stacking energy: -114.717 Base-Backbone interact. energy: -0.566 local terms energy: -175.997445 where: bonds (distance) C4'-P energy: -37.468 bonds (distance) P-C4' energy: -41.379 flat angles C4'-P-C4' energy: -46.626 flat angles P-C4'-P energy: -33.829 tors. eta vs tors. theta energy: -16.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 8 ===================================== Write number: 40 Temperature: 1.250000 Total energy: -339.422205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.422205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.422205 (E_RNA) where: Base-Base interactions energy: -198.185 where: short stacking energy: -99.515 Base-Backbone interact. energy: 0.662 local terms energy: -141.898846 where: bonds (distance) C4'-P energy: -32.585 bonds (distance) P-C4' energy: -40.867 flat angles C4'-P-C4' energy: -38.103 flat angles P-C4'-P energy: -31.552 tors. eta vs tors. theta energy: 1.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 40 Temperature: 1.300000 Total energy: -277.340450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.340450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.340450 (E_RNA) where: Base-Base interactions energy: -134.894 where: short stacking energy: -78.856 Base-Backbone interact. energy: 1.959 local terms energy: -144.405582 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -30.750 flat angles C4'-P-C4' energy: -43.110 flat angles P-C4'-P energy: -27.622 tors. eta vs tors. theta energy: -8.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 40 Temperature: 1.350000 Total energy: -201.643704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.643704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.643704 (E_RNA) where: Base-Base interactions energy: -79.076 where: short stacking energy: -56.337 Base-Backbone interact. energy: -0.985 local terms energy: -121.582417 where: bonds (distance) C4'-P energy: -33.468 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -31.661 flat angles P-C4'-P energy: -13.563 tors. eta vs tors. theta energy: 0.270 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: 1, replica: 10 ===================================== Write number: 41 Temperature: 0.900000 Total energy: -744.853654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.853654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.853654 (E_RNA) where: Base-Base interactions energy: -506.674 where: short stacking energy: -211.342 Base-Backbone interact. energy: -1.729 local terms energy: -236.451462 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -46.147 flat angles C4'-P-C4' energy: -47.930 flat angles P-C4'-P energy: -33.970 tors. eta vs tors. theta energy: -63.227 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: 2, replica: 9 ===================================== Write number: 41 Temperature: 0.950000 Total energy: -724.789311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.789311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.789311 (E_RNA) where: Base-Base interactions energy: -497.016 where: short stacking energy: -208.861 Base-Backbone interact. energy: -0.427 local terms energy: -227.345911 where: bonds (distance) C4'-P energy: -46.528 bonds (distance) P-C4' energy: -46.449 flat angles C4'-P-C4' energy: -49.375 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -57.650 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: 3, replica: 7 ===================================== Write number: 41 Temperature: 1.000000 Total energy: -698.162150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.162150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.162150 (E_RNA) where: Base-Base interactions energy: -475.262 where: short stacking energy: -202.947 Base-Backbone interact. energy: -1.462 local terms energy: -221.438658 where: bonds (distance) C4'-P energy: -41.396 bonds (distance) P-C4' energy: -42.980 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -30.924 tors. eta vs tors. theta energy: -58.383 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: 4 ===================================== Write number: 41 Temperature: 1.050000 Total energy: -626.319851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.319851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.319851 (E_RNA) where: Base-Base interactions energy: -420.546 where: short stacking energy: -200.757 Base-Backbone interact. energy: -0.323 local terms energy: -205.451067 where: bonds (distance) C4'-P energy: -41.355 bonds (distance) P-C4' energy: -43.617 flat angles C4'-P-C4' energy: -51.526 flat angles P-C4'-P energy: -14.318 tors. eta vs tors. theta energy: -54.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 41 Temperature: 1.100000 Total energy: -606.988349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.988349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.988349 (E_RNA) where: Base-Base interactions energy: -387.732 where: short stacking energy: -191.860 Base-Backbone interact. energy: 1.152 local terms energy: -220.408741 where: bonds (distance) C4'-P energy: -40.821 bonds (distance) P-C4' energy: -34.134 flat angles C4'-P-C4' energy: -51.413 flat angles P-C4'-P energy: -35.131 tors. eta vs tors. theta energy: -58.909 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: 6, replica: 5 ===================================== Write number: 41 Temperature: 1.150000 Total energy: -490.636263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.636263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.636263 (E_RNA) where: Base-Base interactions energy: -308.819 where: short stacking energy: -136.699 Base-Backbone interact. energy: 0.230 local terms energy: -182.047751 where: bonds (distance) C4'-P energy: -40.458 bonds (distance) P-C4' energy: -38.811 flat angles C4'-P-C4' energy: -39.647 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -37.865 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: 3 ===================================== Write number: 41 Temperature: 1.200000 Total energy: -406.759892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.759892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.759892 (E_RNA) where: Base-Base interactions energy: -225.569 where: short stacking energy: -130.916 Base-Backbone interact. energy: -0.392 local terms energy: -180.799540 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -45.048 flat angles C4'-P-C4' energy: -36.091 flat angles P-C4'-P energy: -25.498 tors. eta vs tors. theta energy: -33.385 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: 8 ===================================== Write number: 41 Temperature: 1.250000 Total energy: -367.543899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.543899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.543899 (E_RNA) where: Base-Base interactions energy: -225.968 where: short stacking energy: -123.254 Base-Backbone interact. energy: 0.074 local terms energy: -141.649584 where: bonds (distance) C4'-P energy: -24.998 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -14.393 tors. eta vs tors. theta energy: -21.557 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: 9, replica: 6 ===================================== Write number: 41 Temperature: 1.300000 Total energy: -288.700775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.700775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.700775 (E_RNA) where: Base-Base interactions energy: -143.843 where: short stacking energy: -69.416 Base-Backbone interact. energy: 0.894 local terms energy: -145.751814 where: bonds (distance) C4'-P energy: -38.421 bonds (distance) P-C4' energy: -41.353 flat angles C4'-P-C4' energy: -35.083 flat angles P-C4'-P energy: -29.221 tors. eta vs tors. theta energy: -1.675 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: 10, replica: 2 ===================================== Write number: 41 Temperature: 1.350000 Total energy: -203.449372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.449372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.449372 (E_RNA) where: Base-Base interactions energy: -74.718 where: short stacking energy: -50.462 Base-Backbone interact. energy: -0.207 local terms energy: -128.524084 where: bonds (distance) C4'-P energy: -43.721 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -32.728 flat angles P-C4'-P energy: -19.310 tors. eta vs tors. theta energy: 8.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 42 Temperature: 0.900000 Total energy: -740.209729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.209729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.209729 (E_RNA) where: Base-Base interactions energy: -495.647 where: short stacking energy: -205.824 Base-Backbone interact. energy: -1.446 local terms energy: -243.116022 where: bonds (distance) C4'-P energy: -48.508 bonds (distance) P-C4' energy: -46.682 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -36.532 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: 2, replica: 9 ===================================== Write number: 42 Temperature: 0.950000 Total energy: -695.549282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.549282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.549282 (E_RNA) where: Base-Base interactions energy: -477.475 where: short stacking energy: -202.799 Base-Backbone interact. energy: 0.623 local terms energy: -218.696732 where: bonds (distance) C4'-P energy: -41.841 bonds (distance) P-C4' energy: -42.136 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -52.281 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: 7 ===================================== Write number: 42 Temperature: 1.000000 Total energy: -701.705152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.705152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.705152 (E_RNA) where: Base-Base interactions energy: -463.771 where: short stacking energy: -197.908 Base-Backbone interact. energy: -0.458 local terms energy: -237.476533 where: bonds (distance) C4'-P energy: -44.833 bonds (distance) P-C4' energy: -52.068 flat angles C4'-P-C4' energy: -48.199 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: -58.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 42 Temperature: 1.050000 Total energy: -649.114510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.114510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.114510 (E_RNA) where: Base-Base interactions energy: -434.883 where: short stacking energy: -191.730 Base-Backbone interact. energy: -1.851 local terms energy: -212.380229 where: bonds (distance) C4'-P energy: -39.730 bonds (distance) P-C4' energy: -42.960 flat angles C4'-P-C4' energy: -43.460 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -51.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 42 Temperature: 1.100000 Total energy: -588.407438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.407438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.407438 (E_RNA) where: Base-Base interactions energy: -382.572 where: short stacking energy: -190.715 Base-Backbone interact. energy: -0.891 local terms energy: -204.944448 where: bonds (distance) C4'-P energy: -48.141 bonds (distance) P-C4' energy: -32.258 flat angles C4'-P-C4' energy: -44.658 flat angles P-C4'-P energy: -28.028 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: 6, replica: 5 ===================================== Write number: 42 Temperature: 1.150000 Total energy: -498.458826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.458826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.458826 (E_RNA) where: Base-Base interactions energy: -318.726 where: short stacking energy: -145.260 Base-Backbone interact. energy: -1.227 local terms energy: -178.506454 where: bonds (distance) C4'-P energy: -45.902 bonds (distance) P-C4' energy: -33.411 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -28.369 tors. eta vs tors. theta energy: -24.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 42 Temperature: 1.200000 Total energy: -385.090515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.090515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.090515 (E_RNA) where: Base-Base interactions energy: -228.708 where: short stacking energy: -109.690 Base-Backbone interact. energy: 0.067 local terms energy: -156.449434 where: bonds (distance) C4'-P energy: -30.488 bonds (distance) P-C4' energy: -48.525 flat angles C4'-P-C4' energy: -41.195 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -11.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 42 Temperature: 1.250000 Total energy: -358.437641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.437641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.437641 (E_RNA) where: Base-Base interactions energy: -187.905 where: short stacking energy: -109.522 Base-Backbone interact. energy: 0.174 local terms energy: -170.706068 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -33.831 flat angles C4'-P-C4' energy: -30.655 flat angles P-C4'-P energy: -35.389 tors. eta vs tors. theta energy: -25.140 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: 6 ===================================== Write number: 42 Temperature: 1.300000 Total energy: -285.059613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.059613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.059613 (E_RNA) where: Base-Base interactions energy: -136.067 where: short stacking energy: -79.575 Base-Backbone interact. energy: 0.000 local terms energy: -148.993091 where: bonds (distance) C4'-P energy: -38.088 bonds (distance) P-C4' energy: -51.189 flat angles C4'-P-C4' energy: -34.534 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -2.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 42 Temperature: 1.350000 Total energy: -243.875040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.875040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.875040 (E_RNA) where: Base-Base interactions energy: -99.379 where: short stacking energy: -52.689 Base-Backbone interact. energy: -0.894 local terms energy: -143.602580 where: bonds (distance) C4'-P energy: -38.366 bonds (distance) P-C4' energy: -45.918 flat angles C4'-P-C4' energy: -36.756 flat angles P-C4'-P energy: -20.604 tors. eta vs tors. theta energy: -1.959 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: 10 ===================================== Write number: 43 Temperature: 0.900000 Total energy: -728.601974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.601974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.601974 (E_RNA) where: Base-Base interactions energy: -496.616 where: short stacking energy: -212.882 Base-Backbone interact. energy: -0.895 local terms energy: -231.091691 where: bonds (distance) C4'-P energy: -42.943 bonds (distance) P-C4' energy: -51.157 flat angles C4'-P-C4' energy: -48.134 flat angles P-C4'-P energy: -29.718 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: 2, replica: 9 ===================================== Write number: 43 Temperature: 0.950000 Total energy: -714.143479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.143479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.143479 (E_RNA) where: Base-Base interactions energy: -490.431 where: short stacking energy: -213.624 Base-Backbone interact. energy: -1.616 local terms energy: -222.096860 where: bonds (distance) C4'-P energy: -48.873 bonds (distance) P-C4' energy: -32.243 flat angles C4'-P-C4' energy: -50.249 flat angles P-C4'-P energy: -31.741 tors. eta vs tors. theta energy: -58.991 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: 3, replica: 7 ===================================== Write number: 43 Temperature: 1.000000 Total energy: -718.000891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.000891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.000891 (E_RNA) where: Base-Base interactions energy: -497.568 where: short stacking energy: -230.725 Base-Backbone interact. energy: -1.556 local terms energy: -218.876513 where: bonds (distance) C4'-P energy: -43.784 bonds (distance) P-C4' energy: -36.854 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -32.922 tors. eta vs tors. theta energy: -64.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 43 Temperature: 1.050000 Total energy: -661.210544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.210544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.210544 (E_RNA) where: Base-Base interactions energy: -440.735 where: short stacking energy: -205.168 Base-Backbone interact. energy: -1.274 local terms energy: -219.201699 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -42.228 flat angles C4'-P-C4' energy: -49.190 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -53.574 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: 1 ===================================== Write number: 43 Temperature: 1.100000 Total energy: -576.434430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.434430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.434430 (E_RNA) where: Base-Base interactions energy: -362.251 where: short stacking energy: -165.997 Base-Backbone interact. energy: 1.754 local terms energy: -215.936935 where: bonds (distance) C4'-P energy: -39.045 bonds (distance) P-C4' energy: -45.203 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -33.154 tors. eta vs tors. theta energy: -49.342 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: 5 ===================================== Write number: 43 Temperature: 1.150000 Total energy: -490.881773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.881773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.881773 (E_RNA) where: Base-Base interactions energy: -314.076 where: short stacking energy: -157.724 Base-Backbone interact. energy: -0.357 local terms energy: -176.449129 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -33.969 flat angles C4'-P-C4' energy: -41.336 flat angles P-C4'-P energy: -27.714 tors. eta vs tors. theta energy: -34.283 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 43 Temperature: 1.200000 Total energy: -432.795645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.795645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.795645 (E_RNA) where: Base-Base interactions energy: -255.407 where: short stacking energy: -128.023 Base-Backbone interact. energy: -1.109 local terms energy: -176.279596 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -43.616 flat angles C4'-P-C4' energy: -41.395 flat angles P-C4'-P energy: -16.533 tors. eta vs tors. theta energy: -31.051 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 43 Temperature: 1.250000 Total energy: -350.174574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.174574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.174574 (E_RNA) where: Base-Base interactions energy: -184.295 where: short stacking energy: -97.372 Base-Backbone interact. energy: 2.034 local terms energy: -167.913708 where: bonds (distance) C4'-P energy: -45.938 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -31.360 flat angles P-C4'-P energy: -26.294 tors. eta vs tors. theta energy: -20.146 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: 9, replica: 6 ===================================== Write number: 43 Temperature: 1.300000 Total energy: -280.365666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.365666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.365666 (E_RNA) where: Base-Base interactions energy: -139.669 where: short stacking energy: -75.986 Base-Backbone interact. energy: 1.352 local terms energy: -142.049484 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -50.586 flat angles C4'-P-C4' energy: -31.791 flat angles P-C4'-P energy: -19.394 tors. eta vs tors. theta energy: -1.275 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: 10, replica: 2 ===================================== Write number: 43 Temperature: 1.350000 Total energy: -243.918520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.918520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.918520 (E_RNA) where: Base-Base interactions energy: -120.091 where: short stacking energy: -83.450 Base-Backbone interact. energy: -0.667 local terms energy: -123.160379 where: bonds (distance) C4'-P energy: -26.177 bonds (distance) P-C4' energy: -42.365 flat angles C4'-P-C4' energy: -22.876 flat angles P-C4'-P energy: -26.644 tors. eta vs tors. theta energy: -5.099 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: 1, replica: 10 ===================================== Write number: 44 Temperature: 0.900000 Total energy: -749.554703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.554703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.554703 (E_RNA) where: Base-Base interactions energy: -511.108 where: short stacking energy: -222.582 Base-Backbone interact. energy: -2.956 local terms energy: -235.490942 where: bonds (distance) C4'-P energy: -45.484 bonds (distance) P-C4' energy: -45.675 flat angles C4'-P-C4' energy: -51.266 flat angles P-C4'-P energy: -35.606 tors. eta vs tors. theta energy: -57.461 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: 9 ===================================== Write number: 44 Temperature: 0.950000 Total energy: -738.444387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.444387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.444387 (E_RNA) where: Base-Base interactions energy: -507.693 where: short stacking energy: -212.845 Base-Backbone interact. energy: -0.692 local terms energy: -230.058877 where: bonds (distance) C4'-P energy: -35.177 bonds (distance) P-C4' energy: -47.679 flat angles C4'-P-C4' energy: -51.761 flat angles P-C4'-P energy: -34.672 tors. eta vs tors. theta energy: -60.770 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: 3, replica: 7 ===================================== Write number: 44 Temperature: 1.000000 Total energy: -703.615268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.615268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.615268 (E_RNA) where: Base-Base interactions energy: -460.747 where: short stacking energy: -217.885 Base-Backbone interact. energy: -0.212 local terms energy: -242.656675 where: bonds (distance) C4'-P energy: -44.089 bonds (distance) P-C4' energy: -48.407 flat angles C4'-P-C4' energy: -50.597 flat angles P-C4'-P energy: -34.949 tors. eta vs tors. theta energy: -64.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 44 Temperature: 1.050000 Total energy: -626.125898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.125898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.125898 (E_RNA) where: Base-Base interactions energy: -417.532 where: short stacking energy: -185.074 Base-Backbone interact. energy: -2.044 local terms energy: -206.549884 where: bonds (distance) C4'-P energy: -34.711 bonds (distance) P-C4' energy: -40.451 flat angles C4'-P-C4' energy: -46.771 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -53.259 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: 1 ===================================== Write number: 44 Temperature: 1.100000 Total energy: -580.275666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.275666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.275666 (E_RNA) where: Base-Base interactions energy: -363.547 where: short stacking energy: -196.649 Base-Backbone interact. energy: -0.187 local terms energy: -216.541502 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -48.916 flat angles C4'-P-C4' energy: -39.769 flat angles P-C4'-P energy: -25.746 tors. eta vs tors. theta energy: -60.147 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: 6, replica: 5 ===================================== Write number: 44 Temperature: 1.150000 Total energy: -485.155815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.155815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.155815 (E_RNA) where: Base-Base interactions energy: -320.202 where: short stacking energy: -141.617 Base-Backbone interact. energy: -1.246 local terms energy: -163.708396 where: bonds (distance) C4'-P energy: -33.075 bonds (distance) P-C4' energy: -35.889 flat angles C4'-P-C4' energy: -41.242 flat angles P-C4'-P energy: -25.058 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: 7, replica: 8 ===================================== Write number: 44 Temperature: 1.200000 Total energy: -454.928171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.928171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.928171 (E_RNA) where: Base-Base interactions energy: -277.215 where: short stacking energy: -140.975 Base-Backbone interact. energy: -0.791 local terms energy: -176.921884 where: bonds (distance) C4'-P energy: -32.230 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -44.405 flat angles P-C4'-P energy: -22.206 tors. eta vs tors. theta energy: -32.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 44 Temperature: 1.250000 Total energy: -377.326493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.326493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.326493 (E_RNA) where: Base-Base interactions energy: -204.383 where: short stacking energy: -103.001 Base-Backbone interact. energy: -1.479 local terms energy: -171.464395 where: bonds (distance) C4'-P energy: -37.134 bonds (distance) P-C4' energy: -39.702 flat angles C4'-P-C4' energy: -44.582 flat angles P-C4'-P energy: -26.115 tors. eta vs tors. theta energy: -23.931 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: 6 ===================================== Write number: 44 Temperature: 1.300000 Total energy: -334.991994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.991994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.991994 (E_RNA) where: Base-Base interactions energy: -187.116 where: short stacking energy: -102.436 Base-Backbone interact. energy: -0.653 local terms energy: -147.222459 where: bonds (distance) C4'-P energy: -29.823 bonds (distance) P-C4' energy: -42.992 flat angles C4'-P-C4' energy: -32.204 flat angles P-C4'-P energy: -27.955 tors. eta vs tors. theta energy: -14.249 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: 2 ===================================== Write number: 44 Temperature: 1.350000 Total energy: -287.073254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.073254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.073254 (E_RNA) where: Base-Base interactions energy: -150.018 where: short stacking energy: -76.655 Base-Backbone interact. energy: -0.794 local terms energy: -136.261545 where: bonds (distance) C4'-P energy: -33.879 bonds (distance) P-C4' energy: -45.414 flat angles C4'-P-C4' energy: -39.031 flat angles P-C4'-P energy: -16.077 tors. eta vs tors. theta energy: -1.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 45 Temperature: 0.900000 Total energy: -748.210206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.210206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.210206 (E_RNA) where: Base-Base interactions energy: -505.055 where: short stacking energy: -212.924 Base-Backbone interact. energy: -2.069 local terms energy: -241.086346 where: bonds (distance) C4'-P energy: -48.411 bonds (distance) P-C4' energy: -47.548 flat angles C4'-P-C4' energy: -48.884 flat angles P-C4'-P energy: -28.850 tors. eta vs tors. theta energy: -67.393 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: 2, replica: 9 ===================================== Write number: 45 Temperature: 0.950000 Total energy: -725.693362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.693362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.693362 (E_RNA) where: Base-Base interactions energy: -504.115 where: short stacking energy: -218.758 Base-Backbone interact. energy: -0.500 local terms energy: -221.077757 where: bonds (distance) C4'-P energy: -45.586 bonds (distance) P-C4' energy: -42.477 flat angles C4'-P-C4' energy: -47.075 flat angles P-C4'-P energy: -29.612 tors. eta vs tors. theta energy: -56.328 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: 7 ===================================== Write number: 45 Temperature: 1.000000 Total energy: -694.285882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.285882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.285882 (E_RNA) where: Base-Base interactions energy: -468.492 where: short stacking energy: -205.332 Base-Backbone interact. energy: -0.321 local terms energy: -225.473106 where: bonds (distance) C4'-P energy: -41.207 bonds (distance) P-C4' energy: -45.970 flat angles C4'-P-C4' energy: -45.408 flat angles P-C4'-P energy: -35.804 tors. eta vs tors. theta energy: -57.084 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: 4, replica: 4 ===================================== Write number: 45 Temperature: 1.050000 Total energy: -620.729795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.729795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.729795 (E_RNA) where: Base-Base interactions energy: -399.490 where: short stacking energy: -182.250 Base-Backbone interact. energy: -0.110 local terms energy: -221.130243 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -48.859 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -44.807 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: 5, replica: 1 ===================================== Write number: 45 Temperature: 1.100000 Total energy: -564.511722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.511722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.511722 (E_RNA) where: Base-Base interactions energy: -366.621 where: short stacking energy: -182.153 Base-Backbone interact. energy: -0.649 local terms energy: -197.241902 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -42.438 flat angles P-C4'-P energy: -24.633 tors. eta vs tors. theta energy: -50.221 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: 5 ===================================== Write number: 45 Temperature: 1.150000 Total energy: -489.668023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.668023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.668023 (E_RNA) where: Base-Base interactions energy: -316.095 where: short stacking energy: -146.384 Base-Backbone interact. energy: -1.361 local terms energy: -172.211515 where: bonds (distance) C4'-P energy: -39.312 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -38.694 flat angles P-C4'-P energy: -31.422 tors. eta vs tors. theta energy: -25.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 45 Temperature: 1.200000 Total energy: -449.431434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.431434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.431434 (E_RNA) where: Base-Base interactions energy: -277.576 where: short stacking energy: -124.468 Base-Backbone interact. energy: 0.865 local terms energy: -172.719862 where: bonds (distance) C4'-P energy: -41.586 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -47.565 flat angles P-C4'-P energy: -16.705 tors. eta vs tors. theta energy: -27.707 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: 6 ===================================== Write number: 45 Temperature: 1.250000 Total energy: -348.440074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.440074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.440074 (E_RNA) where: Base-Base interactions energy: -182.317 where: short stacking energy: -108.526 Base-Backbone interact. energy: 1.694 local terms energy: -167.816929 where: bonds (distance) C4'-P energy: -51.737 bonds (distance) P-C4' energy: -37.075 flat angles C4'-P-C4' energy: -36.221 flat angles P-C4'-P energy: -19.382 tors. eta vs tors. theta energy: -23.401 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: 3 ===================================== Write number: 45 Temperature: 1.300000 Total energy: -352.244662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.244662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.244662 (E_RNA) where: Base-Base interactions energy: -198.611 where: short stacking energy: -104.940 Base-Backbone interact. energy: 3.980 local terms energy: -157.614026 where: bonds (distance) C4'-P energy: -37.626 bonds (distance) P-C4' energy: -39.725 flat angles C4'-P-C4' energy: -37.618 flat angles P-C4'-P energy: -17.172 tors. eta vs tors. theta energy: -25.473 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: 2 ===================================== Write number: 45 Temperature: 1.350000 Total energy: -245.275212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.275212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.275212 (E_RNA) where: Base-Base interactions energy: -113.778 where: short stacking energy: -64.641 Base-Backbone interact. energy: -0.148 local terms energy: -131.349326 where: bonds (distance) C4'-P energy: -33.387 bonds (distance) P-C4' energy: -42.721 flat angles C4'-P-C4' energy: -25.304 flat angles P-C4'-P energy: -25.079 tors. eta vs tors. theta energy: -4.858 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: 1, replica: 9 ===================================== Write number: 46 Temperature: 0.900000 Total energy: -755.668036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.668036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.668036 (E_RNA) where: Base-Base interactions energy: -521.966 where: short stacking energy: -224.401 Base-Backbone interact. energy: -1.821 local terms energy: -231.880613 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -48.192 flat angles C4'-P-C4' energy: -48.416 flat angles P-C4'-P energy: -31.677 tors. eta vs tors. theta energy: -60.321 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: 10 ===================================== Write number: 46 Temperature: 0.950000 Total energy: -723.230279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.230279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.230279 (E_RNA) where: Base-Base interactions energy: -492.830 where: short stacking energy: -199.989 Base-Backbone interact. energy: -1.081 local terms energy: -229.320088 where: bonds (distance) C4'-P energy: -39.452 bonds (distance) P-C4' energy: -43.439 flat angles C4'-P-C4' energy: -46.746 flat angles P-C4'-P energy: -35.755 tors. eta vs tors. theta energy: -63.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 46 Temperature: 1.000000 Total energy: -666.472151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.472151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.472151 (E_RNA) where: Base-Base interactions energy: -455.041 where: short stacking energy: -195.877 Base-Backbone interact. energy: -0.635 local terms energy: -210.796194 where: bonds (distance) C4'-P energy: -40.229 bonds (distance) P-C4' energy: -40.636 flat angles C4'-P-C4' energy: -48.946 flat angles P-C4'-P energy: -33.519 tors. eta vs tors. theta energy: -47.467 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: 4 ===================================== Write number: 46 Temperature: 1.050000 Total energy: -614.386329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.386329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.386329 (E_RNA) where: Base-Base interactions energy: -398.807 where: short stacking energy: -184.727 Base-Backbone interact. energy: -0.692 local terms energy: -214.887555 where: bonds (distance) C4'-P energy: -42.995 bonds (distance) P-C4' energy: -44.864 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -23.961 tors. eta vs tors. theta energy: -51.434 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 46 Temperature: 1.100000 Total energy: -595.027381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027381 (E_RNA) where: Base-Base interactions energy: -374.280 where: short stacking energy: -185.470 Base-Backbone interact. energy: -0.659 local terms energy: -220.088153 where: bonds (distance) C4'-P energy: -43.086 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -49.307 flat angles P-C4'-P energy: -23.861 tors. eta vs tors. theta energy: -58.716 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: 6, replica: 5 ===================================== Write number: 46 Temperature: 1.150000 Total energy: -471.125720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.125720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.125720 (E_RNA) where: Base-Base interactions energy: -276.781 where: short stacking energy: -139.515 Base-Backbone interact. energy: -0.095 local terms energy: -194.249604 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -50.583 flat angles C4'-P-C4' energy: -39.976 flat angles P-C4'-P energy: -32.389 tors. eta vs tors. theta energy: -33.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 8 ===================================== Write number: 46 Temperature: 1.200000 Total energy: -468.134697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.134697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.134697 (E_RNA) where: Base-Base interactions energy: -279.995 where: short stacking energy: -136.645 Base-Backbone interact. energy: -0.399 local terms energy: -187.740536 where: bonds (distance) C4'-P energy: -40.415 bonds (distance) P-C4' energy: -38.295 flat angles C4'-P-C4' energy: -43.850 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -37.759 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: 8, replica: 6 ===================================== Write number: 46 Temperature: 1.250000 Total energy: -329.157645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.157645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.157645 (E_RNA) where: Base-Base interactions energy: -158.441 where: short stacking energy: -93.718 Base-Backbone interact. energy: 0.469 local terms energy: -171.185236 where: bonds (distance) C4'-P energy: -36.389 bonds (distance) P-C4' energy: -48.953 flat angles C4'-P-C4' energy: -46.911 flat angles P-C4'-P energy: -21.268 tors. eta vs tors. theta energy: -17.665 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: 9, replica: 3 ===================================== Write number: 46 Temperature: 1.300000 Total energy: -336.453365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.453365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.453365 (E_RNA) where: Base-Base interactions energy: -182.412 where: short stacking energy: -102.461 Base-Backbone interact. energy: -1.064 local terms energy: -152.976642 where: bonds (distance) C4'-P energy: -32.655 bonds (distance) P-C4' energy: -39.180 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -17.986 tors. eta vs tors. theta energy: -18.890 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: 10, replica: 2 ===================================== Write number: 46 Temperature: 1.350000 Total energy: -230.652729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.652729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.652729 (E_RNA) where: Base-Base interactions energy: -101.496 where: short stacking energy: -78.924 Base-Backbone interact. energy: -0.506 local terms energy: -128.650858 where: bonds (distance) C4'-P energy: -29.139 bonds (distance) P-C4' energy: -40.662 flat angles C4'-P-C4' energy: -32.454 flat angles P-C4'-P energy: -22.945 tors. eta vs tors. theta energy: -3.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 47 Temperature: 0.900000 Total energy: -748.235568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.235568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.235568 (E_RNA) where: Base-Base interactions energy: -513.428 where: short stacking energy: -231.520 Base-Backbone interact. energy: 1.527 local terms energy: -236.334395 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -37.439 flat angles C4'-P-C4' energy: -55.790 flat angles P-C4'-P energy: -36.145 tors. eta vs tors. theta energy: -62.950 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: 2, replica: 10 ===================================== Write number: 47 Temperature: 0.950000 Total energy: -739.544343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.544343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.544343 (E_RNA) where: Base-Base interactions energy: -507.102 where: short stacking energy: -202.374 Base-Backbone interact. energy: 1.722 local terms energy: -234.164719 where: bonds (distance) C4'-P energy: -46.207 bonds (distance) P-C4' energy: -50.140 flat angles C4'-P-C4' energy: -46.037 flat angles P-C4'-P energy: -26.244 tors. eta vs tors. theta energy: -65.537 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: 7 ===================================== Write number: 47 Temperature: 1.000000 Total energy: -677.374401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.374401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.374401 (E_RNA) where: Base-Base interactions energy: -462.987 where: short stacking energy: -200.058 Base-Backbone interact. energy: 1.247 local terms energy: -215.635219 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -37.561 flat angles C4'-P-C4' energy: -52.320 flat angles P-C4'-P energy: -33.129 tors. eta vs tors. theta energy: -52.690 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: 4, replica: 4 ===================================== Write number: 47 Temperature: 1.050000 Total energy: -629.787121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.787121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.787121 (E_RNA) where: Base-Base interactions energy: -418.214 where: short stacking energy: -184.984 Base-Backbone interact. energy: 0.844 local terms energy: -212.416622 where: bonds (distance) C4'-P energy: -46.509 bonds (distance) P-C4' energy: -47.947 flat angles C4'-P-C4' energy: -39.141 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -53.535 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: 1 ===================================== Write number: 47 Temperature: 1.100000 Total energy: -581.784703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.784703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.784703 (E_RNA) where: Base-Base interactions energy: -379.555 where: short stacking energy: -193.558 Base-Backbone interact. energy: 2.588 local terms energy: -204.818079 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -37.331 flat angles C4'-P-C4' energy: -45.472 flat angles P-C4'-P energy: -27.565 tors. eta vs tors. theta energy: -55.538 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: 6, replica: 8 ===================================== Write number: 47 Temperature: 1.150000 Total energy: -552.779198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.779198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.779198 (E_RNA) where: Base-Base interactions energy: -336.443 where: short stacking energy: -176.142 Base-Backbone interact. energy: -0.934 local terms energy: -215.402368 where: bonds (distance) C4'-P energy: -41.939 bonds (distance) P-C4' energy: -40.059 flat angles C4'-P-C4' energy: -49.293 flat angles P-C4'-P energy: -32.826 tors. eta vs tors. theta energy: -51.285 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: 7, replica: 5 ===================================== Write number: 47 Temperature: 1.200000 Total energy: -471.810332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.810332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.810332 (E_RNA) where: Base-Base interactions energy: -318.661 where: short stacking energy: -141.107 Base-Backbone interact. energy: -0.603 local terms energy: -152.546532 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -37.664 flat angles C4'-P-C4' energy: -28.023 flat angles P-C4'-P energy: -23.148 tors. eta vs tors. theta energy: -27.931 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: 3 ===================================== Write number: 47 Temperature: 1.250000 Total energy: -352.468922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.468922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.468922 (E_RNA) where: Base-Base interactions energy: -189.024 where: short stacking energy: -103.197 Base-Backbone interact. energy: -0.873 local terms energy: -162.571826 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -39.447 flat angles C4'-P-C4' energy: -41.617 flat angles P-C4'-P energy: -27.020 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: 9, replica: 6 ===================================== Write number: 47 Temperature: 1.300000 Total energy: -300.372289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.372289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.372289 (E_RNA) where: Base-Base interactions energy: -160.567 where: short stacking energy: -108.885 Base-Backbone interact. energy: 0.302 local terms energy: -140.106678 where: bonds (distance) C4'-P energy: -35.694 bonds (distance) P-C4' energy: -29.814 flat angles C4'-P-C4' energy: -37.296 flat angles P-C4'-P energy: -12.863 tors. eta vs tors. theta energy: -24.440 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: 10, replica: 2 ===================================== Write number: 47 Temperature: 1.350000 Total energy: -192.906843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.906843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.906843 (E_RNA) where: Base-Base interactions energy: -75.473 where: short stacking energy: -68.771 Base-Backbone interact. energy: 0.432 local terms energy: -117.866093 where: bonds (distance) C4'-P energy: -35.020 bonds (distance) P-C4' energy: -35.292 flat angles C4'-P-C4' energy: -34.261 flat angles P-C4'-P energy: -12.702 tors. eta vs tors. theta energy: -0.592 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: 1, replica: 10 ===================================== Write number: 48 Temperature: 0.900000 Total energy: -726.878347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.878347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.878347 (E_RNA) where: Base-Base interactions energy: -499.569 where: short stacking energy: -211.272 Base-Backbone interact. energy: -2.282 local terms energy: -225.026739 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -41.683 flat angles C4'-P-C4' energy: -48.672 flat angles P-C4'-P energy: -27.159 tors. eta vs tors. theta energy: -64.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 48 Temperature: 0.950000 Total energy: -735.017814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.017814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.017814 (E_RNA) where: Base-Base interactions energy: -518.140 where: short stacking energy: -211.283 Base-Backbone interact. energy: -1.050 local terms energy: -215.827456 where: bonds (distance) C4'-P energy: -33.215 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -33.381 tors. eta vs tors. theta energy: -52.824 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: 3, replica: 7 ===================================== Write number: 48 Temperature: 1.000000 Total energy: -677.669094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.669094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.669094 (E_RNA) where: Base-Base interactions energy: -472.860 where: short stacking energy: -205.286 Base-Backbone interact. energy: -0.463 local terms energy: -204.345847 where: bonds (distance) C4'-P energy: -27.768 bonds (distance) P-C4' energy: -41.202 flat angles C4'-P-C4' energy: -54.231 flat angles P-C4'-P energy: -27.121 tors. eta vs tors. theta energy: -54.023 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: 4 ===================================== Write number: 48 Temperature: 1.050000 Total energy: -659.861093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.861093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.861093 (E_RNA) where: Base-Base interactions energy: -467.483 where: short stacking energy: -198.828 Base-Backbone interact. energy: -0.474 local terms energy: -191.903920 where: bonds (distance) C4'-P energy: -27.543 bonds (distance) P-C4' energy: -44.339 flat angles C4'-P-C4' energy: -45.727 flat angles P-C4'-P energy: -26.214 tors. eta vs tors. theta energy: -48.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 48 Temperature: 1.100000 Total energy: -577.187817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.187817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.187817 (E_RNA) where: Base-Base interactions energy: -380.879 where: short stacking energy: -194.885 Base-Backbone interact. energy: 0.177 local terms energy: -196.485283 where: bonds (distance) C4'-P energy: -29.877 bonds (distance) P-C4' energy: -43.297 flat angles C4'-P-C4' energy: -40.697 flat angles P-C4'-P energy: -28.931 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: 6, replica: 8 ===================================== Write number: 48 Temperature: 1.150000 Total energy: -574.315702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.315702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.315702 (E_RNA) where: Base-Base interactions energy: -389.822 where: short stacking energy: -189.855 Base-Backbone interact. energy: -0.328 local terms energy: -184.165666 where: bonds (distance) C4'-P energy: -30.424 bonds (distance) P-C4' energy: -40.925 flat angles C4'-P-C4' energy: -42.780 flat angles P-C4'-P energy: -23.209 tors. eta vs tors. theta energy: -46.828 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: 7, replica: 5 ===================================== Write number: 48 Temperature: 1.200000 Total energy: -482.462576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.462576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.462576 (E_RNA) where: Base-Base interactions energy: -311.707 where: short stacking energy: -133.941 Base-Backbone interact. energy: -1.961 local terms energy: -168.795129 where: bonds (distance) C4'-P energy: -35.221 bonds (distance) P-C4' energy: -39.153 flat angles C4'-P-C4' energy: -35.744 flat angles P-C4'-P energy: -25.978 tors. eta vs tors. theta energy: -32.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 48 Temperature: 1.250000 Total energy: -342.515188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.515188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.515188 (E_RNA) where: Base-Base interactions energy: -181.081 where: short stacking energy: -103.819 Base-Backbone interact. energy: -1.201 local terms energy: -160.233107 where: bonds (distance) C4'-P energy: -39.411 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -25.372 tors. eta vs tors. theta energy: -17.820 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: 6 ===================================== Write number: 48 Temperature: 1.300000 Total energy: -327.258929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.258929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.258929 (E_RNA) where: Base-Base interactions energy: -179.259 where: short stacking energy: -97.729 Base-Backbone interact. energy: -0.203 local terms energy: -147.797711 where: bonds (distance) C4'-P energy: -43.279 bonds (distance) P-C4' energy: -41.423 flat angles C4'-P-C4' energy: -31.081 flat angles P-C4'-P energy: -14.782 tors. eta vs tors. theta energy: -17.233 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: 2 ===================================== Write number: 48 Temperature: 1.350000 Total energy: -194.459872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.459872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.459872 (E_RNA) where: Base-Base interactions energy: -89.512 where: short stacking energy: -72.554 Base-Backbone interact. energy: 5.896 local terms energy: -110.843699 where: bonds (distance) C4'-P energy: -35.207 bonds (distance) P-C4' energy: -37.310 flat angles C4'-P-C4' energy: -32.032 flat angles P-C4'-P energy: -11.504 tors. eta vs tors. theta energy: 5.209 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: 10 ===================================== Write number: 49 Temperature: 0.900000 Total energy: -745.653490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.653490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.653490 (E_RNA) where: Base-Base interactions energy: -508.112 where: short stacking energy: -219.885 Base-Backbone interact. energy: -1.335 local terms energy: -236.206854 where: bonds (distance) C4'-P energy: -44.229 bonds (distance) P-C4' energy: -47.766 flat angles C4'-P-C4' energy: -48.817 flat angles P-C4'-P energy: -26.623 tors. eta vs tors. theta energy: -68.772 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: 2, replica: 9 ===================================== Write number: 49 Temperature: 0.950000 Total energy: -729.054265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.054265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.054265 (E_RNA) where: Base-Base interactions energy: -487.576 where: short stacking energy: -215.272 Base-Backbone interact. energy: 0.670 local terms energy: -242.148978 where: bonds (distance) C4'-P energy: -45.408 bonds (distance) P-C4' energy: -44.259 flat angles C4'-P-C4' energy: -56.773 flat angles P-C4'-P energy: -33.220 tors. eta vs tors. theta energy: -62.490 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: 3, replica: 7 ===================================== Write number: 49 Temperature: 1.000000 Total energy: -685.854222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.854222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.854222 (E_RNA) where: Base-Base interactions energy: -450.407 where: short stacking energy: -203.474 Base-Backbone interact. energy: -0.303 local terms energy: -235.144261 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -48.416 flat angles C4'-P-C4' energy: -50.116 flat angles P-C4'-P energy: -33.368 tors. eta vs tors. theta energy: -59.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 49 Temperature: 1.050000 Total energy: -666.369287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.369287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.369287 (E_RNA) where: Base-Base interactions energy: -457.828 where: short stacking energy: -196.853 Base-Backbone interact. energy: -1.431 local terms energy: -207.109958 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -45.084 flat angles C4'-P-C4' energy: -41.540 flat angles P-C4'-P energy: -29.848 tors. eta vs tors. theta energy: -47.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 1 ===================================== Write number: 49 Temperature: 1.100000 Total energy: -565.725307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.725307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.725307 (E_RNA) where: Base-Base interactions energy: -348.070 where: short stacking energy: -176.126 Base-Backbone interact. energy: -0.935 local terms energy: -216.720124 where: bonds (distance) C4'-P energy: -48.119 bonds (distance) P-C4' energy: -48.063 flat angles C4'-P-C4' energy: -43.016 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -51.232 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: 8 ===================================== Write number: 49 Temperature: 1.150000 Total energy: -553.421189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.421189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.421189 (E_RNA) where: Base-Base interactions energy: -354.497 where: short stacking energy: -161.470 Base-Backbone interact. energy: -0.968 local terms energy: -197.955930 where: bonds (distance) C4'-P energy: -39.230 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -26.701 tors. eta vs tors. theta energy: -49.352 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: 7, replica: 5 ===================================== Write number: 49 Temperature: 1.200000 Total energy: -479.112957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.112957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.112957 (E_RNA) where: Base-Base interactions energy: -309.760 where: short stacking energy: -132.827 Base-Backbone interact. energy: -0.512 local terms energy: -168.841606 where: bonds (distance) C4'-P energy: -35.043 bonds (distance) P-C4' energy: -33.246 flat angles C4'-P-C4' energy: -42.263 flat angles P-C4'-P energy: -21.342 tors. eta vs tors. theta energy: -36.948 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: 8, replica: 3 ===================================== Write number: 49 Temperature: 1.250000 Total energy: -378.161494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.161494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.161494 (E_RNA) where: Base-Base interactions energy: -211.567 where: short stacking energy: -106.091 Base-Backbone interact. energy: 1.511 local terms energy: -168.104980 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -46.895 flat angles C4'-P-C4' energy: -44.893 flat angles P-C4'-P energy: -18.134 tors. eta vs tors. theta energy: -19.995 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 49 Temperature: 1.300000 Total energy: -297.125102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.125102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.125102 (E_RNA) where: Base-Base interactions energy: -160.449 where: short stacking energy: -96.711 Base-Backbone interact. energy: -1.033 local terms energy: -135.643275 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -36.013 flat angles C4'-P-C4' energy: -30.509 flat angles P-C4'-P energy: -16.915 tors. eta vs tors. theta energy: -10.196 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: 2 ===================================== Write number: 49 Temperature: 1.350000 Total energy: -197.558834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.558834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.558834 (E_RNA) where: Base-Base interactions energy: -75.069 where: short stacking energy: -59.262 Base-Backbone interact. energy: -0.758 local terms energy: -121.731829 where: bonds (distance) C4'-P energy: -36.244 bonds (distance) P-C4' energy: -35.401 flat angles C4'-P-C4' energy: -26.696 flat angles P-C4'-P energy: -13.949 tors. eta vs tors. theta energy: -9.442 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 50 Temperature: 0.900000 Total energy: -731.715920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.715920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.715920 (E_RNA) where: Base-Base interactions energy: -499.351 where: short stacking energy: -215.868 Base-Backbone interact. energy: -1.331 local terms energy: -231.034033 where: bonds (distance) C4'-P energy: -42.084 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -49.596 flat angles P-C4'-P energy: -33.184 tors. eta vs tors. theta energy: -64.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 50 Temperature: 0.950000 Total energy: -737.817097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.817097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.817097 (E_RNA) where: Base-Base interactions energy: -503.957 where: short stacking energy: -213.047 Base-Backbone interact. energy: 0.310 local terms energy: -234.170212 where: bonds (distance) C4'-P energy: -38.900 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -69.722 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: 3, replica: 4 ===================================== Write number: 50 Temperature: 1.000000 Total energy: -675.430586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.430586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.430586 (E_RNA) where: Base-Base interactions energy: -445.557 where: short stacking energy: -192.399 Base-Backbone interact. energy: -1.968 local terms energy: -227.905211 where: bonds (distance) C4'-P energy: -50.600 bonds (distance) P-C4' energy: -42.722 flat angles C4'-P-C4' energy: -47.033 flat angles P-C4'-P energy: -32.676 tors. eta vs tors. theta energy: -54.874 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 50 Temperature: 1.050000 Total energy: -648.771833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.771833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.771833 (E_RNA) where: Base-Base interactions energy: -451.784 where: short stacking energy: -212.424 Base-Backbone interact. energy: -0.594 local terms energy: -196.393888 where: bonds (distance) C4'-P energy: -42.414 bonds (distance) P-C4' energy: -41.881 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -22.526 tors. eta vs tors. theta energy: -52.397 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: 8 ===================================== Write number: 50 Temperature: 1.100000 Total energy: -609.810504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.810504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.810504 (E_RNA) where: Base-Base interactions energy: -374.961 where: short stacking energy: -175.906 Base-Backbone interact. energy: -0.877 local terms energy: -233.972391 where: bonds (distance) C4'-P energy: -45.715 bonds (distance) P-C4' energy: -51.209 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -36.378 tors. eta vs tors. theta energy: -56.457 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: 6, replica: 1 ===================================== Write number: 50 Temperature: 1.150000 Total energy: -562.467675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.467675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.467675 (E_RNA) where: Base-Base interactions energy: -358.101 where: short stacking energy: -174.281 Base-Backbone interact. energy: 0.593 local terms energy: -204.960056 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -43.789 flat angles C4'-P-C4' energy: -43.524 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -48.356 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: 7, replica: 3 ===================================== Write number: 50 Temperature: 1.200000 Total energy: -391.702249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.702249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.702249 (E_RNA) where: Base-Base interactions energy: -208.277 where: short stacking energy: -104.630 Base-Backbone interact. energy: -0.292 local terms energy: -183.133999 where: bonds (distance) C4'-P energy: -42.942 bonds (distance) P-C4' energy: -45.763 flat angles C4'-P-C4' energy: -40.921 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -27.424 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: 50 Temperature: 1.250000 Total energy: -462.183317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.183317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.183317 (E_RNA) where: Base-Base interactions energy: -310.525 where: short stacking energy: -135.573 Base-Backbone interact. energy: -0.812 local terms energy: -150.846184 where: bonds (distance) C4'-P energy: -32.088 bonds (distance) P-C4' energy: -35.289 flat angles C4'-P-C4' energy: -34.824 flat angles P-C4'-P energy: -25.126 tors. eta vs tors. theta energy: -23.519 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: 9, replica: 6 ===================================== Write number: 50 Temperature: 1.300000 Total energy: -326.163164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.163164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.163164 (E_RNA) where: Base-Base interactions energy: -182.043 where: short stacking energy: -94.421 Base-Backbone interact. energy: 0.759 local terms energy: -144.879101 where: bonds (distance) C4'-P energy: -40.252 bonds (distance) P-C4' energy: -45.344 flat angles C4'-P-C4' energy: -40.318 flat angles P-C4'-P energy: -8.261 tors. eta vs tors. theta energy: -10.703 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: 2 ===================================== Write number: 50 Temperature: 1.350000 Total energy: -195.265587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.265587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.265587 (E_RNA) where: Base-Base interactions energy: -60.942 where: short stacking energy: -57.474 Base-Backbone interact. energy: 0.472 local terms energy: -134.795910 where: bonds (distance) C4'-P energy: -34.807 bonds (distance) P-C4' energy: -43.968 flat angles C4'-P-C4' energy: -33.399 flat angles P-C4'-P energy: -21.001 tors. eta vs tors. theta energy: -1.620 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: 1, replica: 9 ===================================== Write number: 51 Temperature: 0.900000 Total energy: -734.631668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.631668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.631668 (E_RNA) where: Base-Base interactions energy: -502.171 where: short stacking energy: -235.248 Base-Backbone interact. energy: -0.338 local terms energy: -232.123007 where: bonds (distance) C4'-P energy: -48.335 bonds (distance) P-C4' energy: -36.295 flat angles C4'-P-C4' energy: -48.628 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -63.905 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: 10 ===================================== Write number: 51 Temperature: 0.950000 Total energy: -737.097491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.097491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.097491 (E_RNA) where: Base-Base interactions energy: -509.098 where: short stacking energy: -212.564 Base-Backbone interact. energy: 0.214 local terms energy: -228.213387 where: bonds (distance) C4'-P energy: -40.885 bonds (distance) P-C4' energy: -50.357 flat angles C4'-P-C4' energy: -46.173 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -62.260 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: 4 ===================================== Write number: 51 Temperature: 1.000000 Total energy: -678.276192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.276192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.276192 (E_RNA) where: Base-Base interactions energy: -454.594 where: short stacking energy: -187.640 Base-Backbone interact. energy: -0.695 local terms energy: -222.987048 where: bonds (distance) C4'-P energy: -42.704 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -48.510 flat angles P-C4'-P energy: -29.366 tors. eta vs tors. theta energy: -54.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 51 Temperature: 1.050000 Total energy: -647.475651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.475651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.475651 (E_RNA) where: Base-Base interactions energy: -428.910 where: short stacking energy: -180.905 Base-Backbone interact. energy: -2.194 local terms energy: -216.371690 where: bonds (distance) C4'-P energy: -42.589 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -50.911 flat angles P-C4'-P energy: -23.375 tors. eta vs tors. theta energy: -54.543 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: 5, replica: 8 ===================================== Write number: 51 Temperature: 1.100000 Total energy: -629.315480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.315480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.315480 (E_RNA) where: Base-Base interactions energy: -423.453 where: short stacking energy: -177.424 Base-Backbone interact. energy: -0.211 local terms energy: -205.651666 where: bonds (distance) C4'-P energy: -37.769 bonds (distance) P-C4' energy: -43.531 flat angles C4'-P-C4' energy: -35.587 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -55.840 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: 6, replica: 1 ===================================== Write number: 51 Temperature: 1.150000 Total energy: -546.299358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.299358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.299358 (E_RNA) where: Base-Base interactions energy: -361.570 where: short stacking energy: -156.723 Base-Backbone interact. energy: 2.059 local terms energy: -186.788978 where: bonds (distance) C4'-P energy: -34.453 bonds (distance) P-C4' energy: -37.269 flat angles C4'-P-C4' energy: -44.051 flat angles P-C4'-P energy: -28.790 tors. eta vs tors. theta energy: -42.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 51 Temperature: 1.200000 Total energy: -402.341518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.341518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.341518 (E_RNA) where: Base-Base interactions energy: -228.282 where: short stacking energy: -125.541 Base-Backbone interact. energy: 0.422 local terms energy: -174.481101 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -47.281 flat angles C4'-P-C4' energy: -28.412 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -28.417 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: 8, replica: 5 ===================================== Write number: 51 Temperature: 1.250000 Total energy: -468.994661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.994661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.994661 (E_RNA) where: Base-Base interactions energy: -298.947 where: short stacking energy: -122.818 Base-Backbone interact. energy: -0.787 local terms energy: -169.261184 where: bonds (distance) C4'-P energy: -35.365 bonds (distance) P-C4' energy: -45.834 flat angles C4'-P-C4' energy: -41.364 flat angles P-C4'-P energy: -19.723 tors. eta vs tors. theta energy: -26.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 51 Temperature: 1.300000 Total energy: -332.653648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.653648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.653648 (E_RNA) where: Base-Base interactions energy: -210.619 where: short stacking energy: -98.107 Base-Backbone interact. energy: 4.361 local terms energy: -126.395800 where: bonds (distance) C4'-P energy: -37.776 bonds (distance) P-C4' energy: -31.642 flat angles C4'-P-C4' energy: -32.340 flat angles P-C4'-P energy: -12.786 tors. eta vs tors. theta energy: -11.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 51 Temperature: 1.350000 Total energy: -212.238643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.238643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.238643 (E_RNA) where: Base-Base interactions energy: -70.948 where: short stacking energy: -68.237 Base-Backbone interact. energy: -0.240 local terms energy: -141.050398 where: bonds (distance) C4'-P energy: -42.646 bonds (distance) P-C4' energy: -47.393 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -20.524 tors. eta vs tors. theta energy: -8.041 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 52 Temperature: 0.900000 Total energy: -750.872689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.872689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.872689 (E_RNA) where: Base-Base interactions energy: -513.053 where: short stacking energy: -215.703 Base-Backbone interact. energy: -0.640 local terms energy: -237.180359 where: bonds (distance) C4'-P energy: -42.116 bonds (distance) P-C4' energy: -47.851 flat angles C4'-P-C4' energy: -47.017 flat angles P-C4'-P energy: -34.401 tors. eta vs tors. theta energy: -65.796 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: 9 ===================================== Write number: 52 Temperature: 0.950000 Total energy: -721.559039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.559039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.559039 (E_RNA) where: Base-Base interactions energy: -489.106 where: short stacking energy: -194.798 Base-Backbone interact. energy: -2.024 local terms energy: -230.429053 where: bonds (distance) C4'-P energy: -44.814 bonds (distance) P-C4' energy: -51.575 flat angles C4'-P-C4' energy: -47.028 flat angles P-C4'-P energy: -35.485 tors. eta vs tors. theta energy: -51.527 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 52 Temperature: 1.000000 Total energy: -656.851007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.851007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.851007 (E_RNA) where: Base-Base interactions energy: -438.244 where: short stacking energy: -192.043 Base-Backbone interact. energy: -0.900 local terms energy: -217.706531 where: bonds (distance) C4'-P energy: -41.885 bonds (distance) P-C4' energy: -40.110 flat angles C4'-P-C4' energy: -50.789 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -54.821 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: 4, replica: 7 ===================================== Write number: 52 Temperature: 1.050000 Total energy: -657.037589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.037589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.037589 (E_RNA) where: Base-Base interactions energy: -441.247 where: short stacking energy: -202.663 Base-Backbone interact. energy: -0.249 local terms energy: -215.541718 where: bonds (distance) C4'-P energy: -33.499 bonds (distance) P-C4' energy: -44.182 flat angles C4'-P-C4' energy: -51.486 flat angles P-C4'-P energy: -30.667 tors. eta vs tors. theta energy: -55.708 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: 5, replica: 8 ===================================== Write number: 52 Temperature: 1.100000 Total energy: -616.141372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.141372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.141372 (E_RNA) where: Base-Base interactions energy: -402.723 where: short stacking energy: -190.739 Base-Backbone interact. energy: 1.337 local terms energy: -214.754920 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -41.408 flat angles C4'-P-C4' energy: -48.812 flat angles P-C4'-P energy: -26.638 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: 6, replica: 1 ===================================== Write number: 52 Temperature: 1.150000 Total energy: -548.192265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.192265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.192265 (E_RNA) where: Base-Base interactions energy: -352.627 where: short stacking energy: -173.557 Base-Backbone interact. energy: -1.300 local terms energy: -194.265583 where: bonds (distance) C4'-P energy: -35.333 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -24.755 tors. eta vs tors. theta energy: -45.127 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: 7, replica: 5 ===================================== Write number: 52 Temperature: 1.200000 Total energy: -491.665375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.665375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.665375 (E_RNA) where: Base-Base interactions energy: -324.765 where: short stacking energy: -149.360 Base-Backbone interact. energy: 2.340 local terms energy: -169.239670 where: bonds (distance) C4'-P energy: -41.957 bonds (distance) P-C4' energy: -37.018 flat angles C4'-P-C4' energy: -39.704 flat angles P-C4'-P energy: -23.197 tors. eta vs tors. theta energy: -27.364 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: 3 ===================================== Write number: 52 Temperature: 1.250000 Total energy: -373.034227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.034227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.034227 (E_RNA) where: Base-Base interactions energy: -204.608 where: short stacking energy: -98.358 Base-Backbone interact. energy: -0.566 local terms energy: -167.860628 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -30.331 flat angles P-C4'-P energy: -27.254 tors. eta vs tors. theta energy: -21.420 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: 6 ===================================== Write number: 52 Temperature: 1.300000 Total energy: -310.469778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.469778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.469778 (E_RNA) where: Base-Base interactions energy: -170.755 where: short stacking energy: -85.209 Base-Backbone interact. energy: 0.273 local terms energy: -139.988398 where: bonds (distance) C4'-P energy: -33.593 bonds (distance) P-C4' energy: -42.914 flat angles C4'-P-C4' energy: -34.167 flat angles P-C4'-P energy: -13.754 tors. eta vs tors. theta energy: -15.560 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: 2 ===================================== Write number: 52 Temperature: 1.350000 Total energy: -193.658665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.658665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.658665 (E_RNA) where: Base-Base interactions energy: -70.214 where: short stacking energy: -62.607 Base-Backbone interact. energy: 2.535 local terms energy: -125.980123 where: bonds (distance) C4'-P energy: -44.512 bonds (distance) P-C4' energy: -36.743 flat angles C4'-P-C4' energy: -29.332 flat angles P-C4'-P energy: -15.704 tors. eta vs tors. theta energy: 0.311 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 53 Temperature: 0.900000 Total energy: -755.899338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.899338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.899338 (E_RNA) where: Base-Base interactions energy: -514.238 where: short stacking energy: -210.742 Base-Backbone interact. energy: -3.215 local terms energy: -238.446147 where: bonds (distance) C4'-P energy: -43.052 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -46.703 flat angles P-C4'-P energy: -31.604 tors. eta vs tors. theta energy: -71.350 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: 4 ===================================== Write number: 53 Temperature: 0.950000 Total energy: -688.659514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.659514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.659514 (E_RNA) where: Base-Base interactions energy: -467.877 where: short stacking energy: -205.260 Base-Backbone interact. energy: -0.407 local terms energy: -220.375790 where: bonds (distance) C4'-P energy: -37.210 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -53.949 flat angles P-C4'-P energy: -32.810 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: 3, replica: 9 ===================================== Write number: 53 Temperature: 1.000000 Total energy: -700.593184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.593184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.593184 (E_RNA) where: Base-Base interactions energy: -479.910 where: short stacking energy: -193.612 Base-Backbone interact. energy: -0.971 local terms energy: -219.712132 where: bonds (distance) C4'-P energy: -46.176 bonds (distance) P-C4' energy: -43.313 flat angles C4'-P-C4' energy: -45.866 flat angles P-C4'-P energy: -27.662 tors. eta vs tors. theta energy: -56.695 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: 7 ===================================== Write number: 53 Temperature: 1.050000 Total energy: -676.144889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.144889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.144889 (E_RNA) where: Base-Base interactions energy: -455.525 where: short stacking energy: -208.044 Base-Backbone interact. energy: -0.071 local terms energy: -220.549101 where: bonds (distance) C4'-P energy: -34.150 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -46.682 flat angles P-C4'-P energy: -34.842 tors. eta vs tors. theta energy: -61.769 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: 8 ===================================== Write number: 53 Temperature: 1.100000 Total energy: -608.359434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.359434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.359434 (E_RNA) where: Base-Base interactions energy: -402.117 where: short stacking energy: -195.859 Base-Backbone interact. energy: -0.637 local terms energy: -205.605154 where: bonds (distance) C4'-P energy: -36.957 bonds (distance) P-C4' energy: -38.056 flat angles C4'-P-C4' energy: -47.938 flat angles P-C4'-P energy: -27.187 tors. eta vs tors. theta energy: -55.466 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: 1 ===================================== Write number: 53 Temperature: 1.150000 Total energy: -538.874799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.874799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.874799 (E_RNA) where: Base-Base interactions energy: -355.403 where: short stacking energy: -158.783 Base-Backbone interact. energy: -1.325 local terms energy: -182.146505 where: bonds (distance) C4'-P energy: -44.160 bonds (distance) P-C4' energy: -26.684 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -31.456 tors. eta vs tors. theta energy: -35.944 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: 7, replica: 5 ===================================== Write number: 53 Temperature: 1.200000 Total energy: -479.071463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.071463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.071463 (E_RNA) where: Base-Base interactions energy: -313.135 where: short stacking energy: -142.346 Base-Backbone interact. energy: 0.823 local terms energy: -166.759205 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -36.273 flat angles C4'-P-C4' energy: -34.730 flat angles P-C4'-P energy: -25.594 tors. eta vs tors. theta energy: -29.223 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: 8, replica: 3 ===================================== Write number: 53 Temperature: 1.250000 Total energy: -373.840169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.840169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.840169 (E_RNA) where: Base-Base interactions energy: -208.639 where: short stacking energy: -118.219 Base-Backbone interact. energy: -0.600 local terms energy: -164.601457 where: bonds (distance) C4'-P energy: -39.304 bonds (distance) P-C4' energy: -31.744 flat angles C4'-P-C4' energy: -41.908 flat angles P-C4'-P energy: -25.630 tors. eta vs tors. theta energy: -26.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 53 Temperature: 1.300000 Total energy: -303.853034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.853034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.853034 (E_RNA) where: Base-Base interactions energy: -157.069 where: short stacking energy: -82.445 Base-Backbone interact. energy: -1.221 local terms energy: -145.563350 where: bonds (distance) C4'-P energy: -45.610 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -32.705 flat angles P-C4'-P energy: -24.176 tors. eta vs tors. theta energy: -2.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 53 Temperature: 1.350000 Total energy: -197.055806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.055806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.055806 (E_RNA) where: Base-Base interactions energy: -62.342 where: short stacking energy: -51.784 Base-Backbone interact. energy: -0.156 local terms energy: -134.557143 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -24.708 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -6.822 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: 10 ===================================== Write number: 54 Temperature: 0.900000 Total energy: -750.469812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.469812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.469812 (E_RNA) where: Base-Base interactions energy: -522.306 where: short stacking energy: -213.504 Base-Backbone interact. energy: -2.148 local terms energy: -226.016242 where: bonds (distance) C4'-P energy: -43.953 bonds (distance) P-C4' energy: -44.579 flat angles C4'-P-C4' energy: -41.198 flat angles P-C4'-P energy: -29.960 tors. eta vs tors. theta energy: -66.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 54 Temperature: 0.950000 Total energy: -692.107230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.107230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.107230 (E_RNA) where: Base-Base interactions energy: -464.090 where: short stacking energy: -201.192 Base-Backbone interact. energy: -0.803 local terms energy: -227.213997 where: bonds (distance) C4'-P energy: -44.776 bonds (distance) P-C4' energy: -49.759 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -31.108 tors. eta vs tors. theta energy: -56.580 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: 9 ===================================== Write number: 54 Temperature: 1.000000 Total energy: -698.717310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.717310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.717310 (E_RNA) where: Base-Base interactions energy: -482.894 where: short stacking energy: -217.461 Base-Backbone interact. energy: -0.159 local terms energy: -215.664104 where: bonds (distance) C4'-P energy: -46.508 bonds (distance) P-C4' energy: -39.487 flat angles C4'-P-C4' energy: -45.882 flat angles P-C4'-P energy: -28.961 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: 4, replica: 7 ===================================== Write number: 54 Temperature: 1.050000 Total energy: -676.034551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.034551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.034551 (E_RNA) where: Base-Base interactions energy: -458.592 where: short stacking energy: -211.053 Base-Backbone interact. energy: -0.325 local terms energy: -217.117272 where: bonds (distance) C4'-P energy: -43.119 bonds (distance) P-C4' energy: -42.926 flat angles C4'-P-C4' energy: -44.677 flat angles P-C4'-P energy: -25.324 tors. eta vs tors. theta energy: -61.072 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: 8 ===================================== Write number: 54 Temperature: 1.100000 Total energy: -603.828993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.828993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.828993 (E_RNA) where: Base-Base interactions energy: -390.765 where: short stacking energy: -172.139 Base-Backbone interact. energy: -0.922 local terms energy: -212.141617 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -45.291 flat angles C4'-P-C4' energy: -43.717 flat angles P-C4'-P energy: -35.780 tors. eta vs tors. theta energy: -44.196 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: 6, replica: 1 ===================================== Write number: 54 Temperature: 1.150000 Total energy: -555.569208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.569208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.569208 (E_RNA) where: Base-Base interactions energy: -359.076 where: short stacking energy: -179.819 Base-Backbone interact. energy: -0.764 local terms energy: -195.729221 where: bonds (distance) C4'-P energy: -32.784 bonds (distance) P-C4' energy: -44.622 flat angles C4'-P-C4' energy: -43.736 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -49.143 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: 7, replica: 5 ===================================== Write number: 54 Temperature: 1.200000 Total energy: -486.491033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.491033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.491033 (E_RNA) where: Base-Base interactions energy: -320.582 where: short stacking energy: -142.316 Base-Backbone interact. energy: -0.797 local terms energy: -165.112451 where: bonds (distance) C4'-P energy: -38.641 bonds (distance) P-C4' energy: -38.488 flat angles C4'-P-C4' energy: -43.383 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -18.098 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: 3 ===================================== Write number: 54 Temperature: 1.250000 Total energy: -399.927827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.927827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.927827 (E_RNA) where: Base-Base interactions energy: -228.556 where: short stacking energy: -125.172 Base-Backbone interact. energy: -0.457 local terms energy: -170.914185 where: bonds (distance) C4'-P energy: -37.526 bonds (distance) P-C4' energy: -34.694 flat angles C4'-P-C4' energy: -43.408 flat angles P-C4'-P energy: -23.855 tors. eta vs tors. theta energy: -31.431 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: 6 ===================================== Write number: 54 Temperature: 1.300000 Total energy: -316.465117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.465117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.465117 (E_RNA) where: Base-Base interactions energy: -162.570 where: short stacking energy: -82.540 Base-Backbone interact. energy: -1.233 local terms energy: -152.661910 where: bonds (distance) C4'-P energy: -39.943 bonds (distance) P-C4' energy: -45.542 flat angles C4'-P-C4' energy: -36.438 flat angles P-C4'-P energy: -26.132 tors. eta vs tors. theta energy: -4.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 54 Temperature: 1.350000 Total energy: -202.851233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.851233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.851233 (E_RNA) where: Base-Base interactions energy: -81.773 where: short stacking energy: -75.993 Base-Backbone interact. energy: 2.162 local terms energy: -123.240436 where: bonds (distance) C4'-P energy: -37.649 bonds (distance) P-C4' energy: -30.888 flat angles C4'-P-C4' energy: -30.578 flat angles P-C4'-P energy: -22.852 tors. eta vs tors. theta energy: -1.274 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: 1, replica: 10 ===================================== Write number: 55 Temperature: 0.900000 Total energy: -731.035364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.035364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.035364 (E_RNA) where: Base-Base interactions energy: -498.807 where: short stacking energy: -216.239 Base-Backbone interact. energy: -2.178 local terms energy: -230.049839 where: bonds (distance) C4'-P energy: -51.394 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -48.580 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -60.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 4 ===================================== Write number: 55 Temperature: 0.950000 Total energy: -680.893011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.893011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.893011 (E_RNA) where: Base-Base interactions energy: -454.289 where: short stacking energy: -207.528 Base-Backbone interact. energy: -0.660 local terms energy: -225.944136 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -44.636 flat angles C4'-P-C4' energy: -53.041 flat angles P-C4'-P energy: -29.864 tors. eta vs tors. theta energy: -60.077 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: 55 Temperature: 1.000000 Total energy: -684.861580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.861580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.861580 (E_RNA) where: Base-Base interactions energy: -450.695 where: short stacking energy: -188.615 Base-Backbone interact. energy: -0.720 local terms energy: -233.446213 where: bonds (distance) C4'-P energy: -52.749 bonds (distance) P-C4' energy: -42.367 flat angles C4'-P-C4' energy: -51.574 flat angles P-C4'-P energy: -31.116 tors. eta vs tors. theta energy: -55.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 55 Temperature: 1.050000 Total energy: -689.499688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.499688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.499688 (E_RNA) where: Base-Base interactions energy: -458.373 where: short stacking energy: -217.253 Base-Backbone interact. energy: -0.135 local terms energy: -230.991181 where: bonds (distance) C4'-P energy: -46.388 bonds (distance) P-C4' energy: -45.505 flat angles C4'-P-C4' energy: -50.107 flat angles P-C4'-P energy: -22.661 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: 5, replica: 8 ===================================== Write number: 55 Temperature: 1.100000 Total energy: -632.663936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.663936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.663936 (E_RNA) where: Base-Base interactions energy: -426.972 where: short stacking energy: -195.475 Base-Backbone interact. energy: -0.233 local terms energy: -205.458729 where: bonds (distance) C4'-P energy: -39.632 bonds (distance) P-C4' energy: -35.773 flat angles C4'-P-C4' energy: -40.474 flat angles P-C4'-P energy: -37.591 tors. eta vs tors. theta energy: -51.989 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: 6, replica: 5 ===================================== Write number: 55 Temperature: 1.150000 Total energy: -513.874204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.874204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.874204 (E_RNA) where: Base-Base interactions energy: -323.027 where: short stacking energy: -151.415 Base-Backbone interact. energy: -1.181 local terms energy: -189.665321 where: bonds (distance) C4'-P energy: -40.027 bonds (distance) P-C4' energy: -48.135 flat angles C4'-P-C4' energy: -40.834 flat angles P-C4'-P energy: -21.446 tors. eta vs tors. theta energy: -39.223 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: 1 ===================================== Write number: 55 Temperature: 1.200000 Total energy: -532.967802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.967802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.967802 (E_RNA) where: Base-Base interactions energy: -360.118 where: short stacking energy: -158.846 Base-Backbone interact. energy: -0.560 local terms energy: -172.289992 where: bonds (distance) C4'-P energy: -32.791 bonds (distance) P-C4' energy: -38.081 flat angles C4'-P-C4' energy: -35.666 flat angles P-C4'-P energy: -32.254 tors. eta vs tors. theta energy: -33.498 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: 8, replica: 3 ===================================== Write number: 55 Temperature: 1.250000 Total energy: -376.699770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.699770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.699770 (E_RNA) where: Base-Base interactions energy: -205.772 where: short stacking energy: -116.750 Base-Backbone interact. energy: -0.621 local terms energy: -170.307353 where: bonds (distance) C4'-P energy: -38.051 bonds (distance) P-C4' energy: -35.376 flat angles C4'-P-C4' energy: -44.201 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -24.002 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: 6 ===================================== Write number: 55 Temperature: 1.300000 Total energy: -276.988390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.988390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.988390 (E_RNA) where: Base-Base interactions energy: -131.859 where: short stacking energy: -74.308 Base-Backbone interact. energy: -0.635 local terms energy: -144.494587 where: bonds (distance) C4'-P energy: -37.782 bonds (distance) P-C4' energy: -41.141 flat angles C4'-P-C4' energy: -37.281 flat angles P-C4'-P energy: -17.818 tors. eta vs tors. theta energy: -10.472 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: 10, replica: 2 ===================================== Write number: 55 Temperature: 1.350000 Total energy: -204.176960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.176960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.176960 (E_RNA) where: Base-Base interactions energy: -56.990 where: short stacking energy: -56.764 Base-Backbone interact. energy: -0.631 local terms energy: -146.555667 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -40.100 flat angles C4'-P-C4' energy: -40.195 flat angles P-C4'-P energy: -20.229 tors. eta vs tors. theta energy: -7.519 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: 10 ===================================== Write number: 56 Temperature: 0.900000 Total energy: -728.150737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.150737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.150737 (E_RNA) where: Base-Base interactions energy: -491.765 where: short stacking energy: -200.883 Base-Backbone interact. energy: -4.499 local terms energy: -231.886756 where: bonds (distance) C4'-P energy: -41.871 bonds (distance) P-C4' energy: -45.817 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -31.965 tors. eta vs tors. theta energy: -57.550 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: 56 Temperature: 0.950000 Total energy: -687.023902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.023902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.023902 (E_RNA) where: Base-Base interactions energy: -450.437 where: short stacking energy: -216.120 Base-Backbone interact. energy: -0.758 local terms energy: -235.828639 where: bonds (distance) C4'-P energy: -51.208 bonds (distance) P-C4' energy: -48.688 flat angles C4'-P-C4' energy: -43.111 flat angles P-C4'-P energy: -32.136 tors. eta vs tors. theta energy: -60.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 56 Temperature: 1.000000 Total energy: -701.876545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.876545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.876545 (E_RNA) where: Base-Base interactions energy: -469.837 where: short stacking energy: -234.756 Base-Backbone interact. energy: 0.225 local terms energy: -232.265223 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -38.337 flat angles C4'-P-C4' energy: -50.192 flat angles P-C4'-P energy: -31.213 tors. eta vs tors. theta energy: -66.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 56 Temperature: 1.050000 Total energy: -664.455579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.455579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.455579 (E_RNA) where: Base-Base interactions energy: -434.296 where: short stacking energy: -187.674 Base-Backbone interact. energy: 4.252 local terms energy: -234.411960 where: bonds (distance) C4'-P energy: -48.615 bonds (distance) P-C4' energy: -43.366 flat angles C4'-P-C4' energy: -51.298 flat angles P-C4'-P energy: -34.457 tors. eta vs tors. theta energy: -56.676 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: 5, replica: 8 ===================================== Write number: 56 Temperature: 1.100000 Total energy: -631.207863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.207863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.207863 (E_RNA) where: Base-Base interactions energy: -417.442 where: short stacking energy: -182.542 Base-Backbone interact. energy: -0.291 local terms energy: -213.474962 where: bonds (distance) C4'-P energy: -33.620 bonds (distance) P-C4' energy: -41.915 flat angles C4'-P-C4' energy: -49.545 flat angles P-C4'-P energy: -34.387 tors. eta vs tors. theta energy: -54.007 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: 5 ===================================== Write number: 56 Temperature: 1.150000 Total energy: -497.101197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.101197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.101197 (E_RNA) where: Base-Base interactions energy: -311.582 where: short stacking energy: -139.305 Base-Backbone interact. energy: -1.102 local terms energy: -184.417202 where: bonds (distance) C4'-P energy: -44.530 bonds (distance) P-C4' energy: -45.228 flat angles C4'-P-C4' energy: -32.765 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -33.889 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: 7, replica: 1 ===================================== Write number: 56 Temperature: 1.200000 Total energy: -553.152841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.152841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.152841 (E_RNA) where: Base-Base interactions energy: -351.788 where: short stacking energy: -176.331 Base-Backbone interact. energy: -0.198 local terms energy: -201.167134 where: bonds (distance) C4'-P energy: -46.149 bonds (distance) P-C4' energy: -35.406 flat angles C4'-P-C4' energy: -39.497 flat angles P-C4'-P energy: -27.468 tors. eta vs tors. theta energy: -52.647 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: 3 ===================================== Write number: 56 Temperature: 1.250000 Total energy: -392.516658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.516658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.516658 (E_RNA) where: Base-Base interactions energy: -240.582 where: short stacking energy: -139.607 Base-Backbone interact. energy: -0.411 local terms energy: -151.524063 where: bonds (distance) C4'-P energy: -30.842 bonds (distance) P-C4' energy: -33.941 flat angles C4'-P-C4' energy: -32.385 flat angles P-C4'-P energy: -26.822 tors. eta vs tors. theta energy: -27.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 56 Temperature: 1.300000 Total energy: -301.236156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.236156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.236156 (E_RNA) where: Base-Base interactions energy: -159.548 where: short stacking energy: -75.277 Base-Backbone interact. energy: -2.392 local terms energy: -139.295941 where: bonds (distance) C4'-P energy: -44.176 bonds (distance) P-C4' energy: -47.084 flat angles C4'-P-C4' energy: -30.341 flat angles P-C4'-P energy: -14.724 tors. eta vs tors. theta energy: -2.970 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: 2 ===================================== Write number: 56 Temperature: 1.350000 Total energy: -201.297933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.297933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.297933 (E_RNA) where: Base-Base interactions energy: -73.338 where: short stacking energy: -54.314 Base-Backbone interact. energy: -1.418 local terms energy: -126.542785 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -34.701 flat angles C4'-P-C4' energy: -37.329 flat angles P-C4'-P energy: -16.050 tors. eta vs tors. theta energy: -0.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 57 Temperature: 0.900000 Total energy: -756.046863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.046863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.046863 (E_RNA) where: Base-Base interactions energy: -509.153 where: short stacking energy: -229.402 Base-Backbone interact. energy: -2.212 local terms energy: -244.681861 where: bonds (distance) C4'-P energy: -47.684 bonds (distance) P-C4' energy: -48.535 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -30.709 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: 2, replica: 7 ===================================== Write number: 57 Temperature: 0.950000 Total energy: -721.916712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.916712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.916712 (E_RNA) where: Base-Base interactions energy: -495.451 where: short stacking energy: -230.074 Base-Backbone interact. energy: -0.463 local terms energy: -226.002288 where: bonds (distance) C4'-P energy: -41.922 bonds (distance) P-C4' energy: -42.699 flat angles C4'-P-C4' energy: -47.199 flat angles P-C4'-P energy: -28.862 tors. eta vs tors. theta energy: -65.320 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: 4 ===================================== Write number: 57 Temperature: 1.000000 Total energy: -664.561964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.561964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.561964 (E_RNA) where: Base-Base interactions energy: -432.585 where: short stacking energy: -190.966 Base-Backbone interact. energy: -0.962 local terms energy: -231.014001 where: bonds (distance) C4'-P energy: -44.692 bonds (distance) P-C4' energy: -47.826 flat angles C4'-P-C4' energy: -47.793 flat angles P-C4'-P energy: -39.494 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: 4, replica: 9 ===================================== Write number: 57 Temperature: 1.050000 Total energy: -691.141969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.141969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.141969 (E_RNA) where: Base-Base interactions energy: -459.609 where: short stacking energy: -188.459 Base-Backbone interact. energy: -1.834 local terms energy: -229.699646 where: bonds (distance) C4'-P energy: -45.438 bonds (distance) P-C4' energy: -44.319 flat angles C4'-P-C4' energy: -49.837 flat angles P-C4'-P energy: -35.704 tors. eta vs tors. theta energy: -54.402 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: 8 ===================================== Write number: 57 Temperature: 1.100000 Total energy: -656.958602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.958602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.958602 (E_RNA) where: Base-Base interactions energy: -441.908 where: short stacking energy: -201.260 Base-Backbone interact. energy: -0.667 local terms energy: -214.383560 where: bonds (distance) C4'-P energy: -47.714 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -45.751 flat angles P-C4'-P energy: -30.141 tors. eta vs tors. theta energy: -61.932 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: 1 ===================================== Write number: 57 Temperature: 1.150000 Total energy: -541.297367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.297367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.297367 (E_RNA) where: Base-Base interactions energy: -341.416 where: short stacking energy: -173.985 Base-Backbone interact. energy: -0.260 local terms energy: -199.621453 where: bonds (distance) C4'-P energy: -44.993 bonds (distance) P-C4' energy: -43.148 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -24.485 tors. eta vs tors. theta energy: -44.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 57 Temperature: 1.200000 Total energy: -479.569394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.569394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.569394 (E_RNA) where: Base-Base interactions energy: -303.565 where: short stacking energy: -142.610 Base-Backbone interact. energy: 6.965 local terms energy: -182.969706 where: bonds (distance) C4'-P energy: -47.840 bonds (distance) P-C4' energy: -43.168 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -26.228 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: 8, replica: 3 ===================================== Write number: 57 Temperature: 1.250000 Total energy: -406.351626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.351626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.351626 (E_RNA) where: Base-Base interactions energy: -229.552 where: short stacking energy: -109.230 Base-Backbone interact. energy: -0.326 local terms energy: -176.473479 where: bonds (distance) C4'-P energy: -31.274 bonds (distance) P-C4' energy: -48.708 flat angles C4'-P-C4' energy: -38.903 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -26.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 57 Temperature: 1.300000 Total energy: -312.659044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.659044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.659044 (E_RNA) where: Base-Base interactions energy: -171.801 where: short stacking energy: -90.870 Base-Backbone interact. energy: 0.762 local terms energy: -141.619931 where: bonds (distance) C4'-P energy: -41.983 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -33.690 flat angles P-C4'-P energy: -21.100 tors. eta vs tors. theta energy: -5.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 57 Temperature: 1.350000 Total energy: -193.268742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.268742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.268742 (E_RNA) where: Base-Base interactions energy: -78.660 where: short stacking energy: -61.916 Base-Backbone interact. energy: 2.605 local terms energy: -117.213944 where: bonds (distance) C4'-P energy: -36.130 bonds (distance) P-C4' energy: -34.427 flat angles C4'-P-C4' energy: -27.757 flat angles P-C4'-P energy: -17.701 tors. eta vs tors. theta energy: -1.199 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: 10 ===================================== Write number: 58 Temperature: 0.900000 Total energy: -761.692072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.692072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.692072 (E_RNA) where: Base-Base interactions energy: -512.437 where: short stacking energy: -217.477 Base-Backbone interact. energy: -0.318 local terms energy: -248.937217 where: bonds (distance) C4'-P energy: -45.757 bonds (distance) P-C4' energy: -52.419 flat angles C4'-P-C4' energy: -54.524 flat angles P-C4'-P energy: -33.168 tors. eta vs tors. theta energy: -63.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 58 Temperature: 0.950000 Total energy: -708.454110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.454110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.454110 (E_RNA) where: Base-Base interactions energy: -469.897 where: short stacking energy: -214.395 Base-Backbone interact. energy: -0.313 local terms energy: -238.243961 where: bonds (distance) C4'-P energy: -42.677 bonds (distance) P-C4' energy: -47.775 flat angles C4'-P-C4' energy: -48.338 flat angles P-C4'-P energy: -37.155 tors. eta vs tors. theta energy: -62.298 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: 9 ===================================== Write number: 58 Temperature: 1.000000 Total energy: -685.963370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.963370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.963370 (E_RNA) where: Base-Base interactions energy: -453.558 where: short stacking energy: -210.140 Base-Backbone interact. energy: 0.519 local terms energy: -232.924210 where: bonds (distance) C4'-P energy: -45.710 bonds (distance) P-C4' energy: -42.159 flat angles C4'-P-C4' energy: -50.775 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -65.423 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 58 Temperature: 1.050000 Total energy: -670.451786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.451786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.451786 (E_RNA) where: Base-Base interactions energy: -459.192 where: short stacking energy: -210.378 Base-Backbone interact. energy: -0.956 local terms energy: -210.303577 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -42.050 flat angles C4'-P-C4' energy: -47.164 flat angles P-C4'-P energy: -29.368 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 58 Temperature: 1.100000 Total energy: -698.871941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.871941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.871941 (E_RNA) where: Base-Base interactions energy: -478.341 where: short stacking energy: -213.844 Base-Backbone interact. energy: -1.324 local terms energy: -219.207083 where: bonds (distance) C4'-P energy: -36.941 bonds (distance) P-C4' energy: -40.010 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -33.969 tors. eta vs tors. theta energy: -61.407 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: 1 ===================================== Write number: 58 Temperature: 1.150000 Total energy: -560.724290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.724290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.724290 (E_RNA) where: Base-Base interactions energy: -354.038 where: short stacking energy: -173.265 Base-Backbone interact. energy: -0.273 local terms energy: -206.413775 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -42.644 flat angles C4'-P-C4' energy: -45.920 flat angles P-C4'-P energy: -23.531 tors. eta vs tors. theta energy: -51.796 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: 58 Temperature: 1.200000 Total energy: -480.364049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.364049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.364049 (E_RNA) where: Base-Base interactions energy: -311.565 where: short stacking energy: -143.008 Base-Backbone interact. energy: -1.162 local terms energy: -167.637085 where: bonds (distance) C4'-P energy: -27.727 bonds (distance) P-C4' energy: -35.611 flat angles C4'-P-C4' energy: -42.385 flat angles P-C4'-P energy: -29.362 tors. eta vs tors. theta energy: -32.552 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 58 Temperature: 1.250000 Total energy: -359.758867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.758867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.758867 (E_RNA) where: Base-Base interactions energy: -197.463 where: short stacking energy: -101.235 Base-Backbone interact. energy: -0.358 local terms energy: -161.937784 where: bonds (distance) C4'-P energy: -46.841 bonds (distance) P-C4' energy: -38.900 flat angles C4'-P-C4' energy: -35.119 flat angles P-C4'-P energy: -28.836 tors. eta vs tors. theta energy: -12.242 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: 6 ===================================== Write number: 58 Temperature: 1.300000 Total energy: -329.026917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.026917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.026917 (E_RNA) where: Base-Base interactions energy: -203.888 where: short stacking energy: -96.567 Base-Backbone interact. energy: -0.877 local terms energy: -124.261718 where: bonds (distance) C4'-P energy: -27.358 bonds (distance) P-C4' energy: -33.053 flat angles C4'-P-C4' energy: -40.919 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -6.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 58 Temperature: 1.350000 Total energy: -203.915102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.915102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.915102 (E_RNA) where: Base-Base interactions energy: -83.568 where: short stacking energy: -71.884 Base-Backbone interact. energy: -1.355 local terms energy: -118.992318 where: bonds (distance) C4'-P energy: -36.207 bonds (distance) P-C4' energy: -31.259 flat angles C4'-P-C4' energy: -31.668 flat angles P-C4'-P energy: -13.721 tors. eta vs tors. theta energy: -6.138 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: 10 ===================================== Write number: 59 Temperature: 0.900000 Total energy: -757.275099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.275099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.275099 (E_RNA) where: Base-Base interactions energy: -516.390 where: short stacking energy: -214.223 Base-Backbone interact. energy: -1.604 local terms energy: -239.281406 where: bonds (distance) C4'-P energy: -43.370 bonds (distance) P-C4' energy: -41.453 flat angles C4'-P-C4' energy: -54.314 flat angles P-C4'-P energy: -36.388 tors. eta vs tors. theta energy: -63.757 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: 7 ===================================== Write number: 59 Temperature: 0.950000 Total energy: -723.425990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.425990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.425990 (E_RNA) where: Base-Base interactions energy: -480.091 where: short stacking energy: -226.788 Base-Backbone interact. energy: -0.510 local terms energy: -242.825493 where: bonds (distance) C4'-P energy: -42.112 bonds (distance) P-C4' energy: -48.924 flat angles C4'-P-C4' energy: -48.514 flat angles P-C4'-P energy: -35.150 tors. eta vs tors. theta energy: -68.125 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: 9 ===================================== Write number: 59 Temperature: 1.000000 Total energy: -690.634329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.634329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.634329 (E_RNA) where: Base-Base interactions energy: -467.716 where: short stacking energy: -204.559 Base-Backbone interact. energy: -1.215 local terms energy: -221.703543 where: bonds (distance) C4'-P energy: -42.327 bonds (distance) P-C4' energy: -42.210 flat angles C4'-P-C4' energy: -43.616 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -60.771 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: 4, replica: 8 ===================================== Write number: 59 Temperature: 1.050000 Total energy: -684.072070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.072070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.072070 (E_RNA) where: Base-Base interactions energy: -465.478 where: short stacking energy: -201.747 Base-Backbone interact. energy: -1.749 local terms energy: -216.845274 where: bonds (distance) C4'-P energy: -46.856 bonds (distance) P-C4' energy: -46.547 flat angles C4'-P-C4' energy: -45.103 flat angles P-C4'-P energy: -25.343 tors. eta vs tors. theta energy: -52.997 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: 4 ===================================== Write number: 59 Temperature: 1.100000 Total energy: -625.417294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.417294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.417294 (E_RNA) where: Base-Base interactions energy: -427.919 where: short stacking energy: -174.935 Base-Backbone interact. energy: -0.125 local terms energy: -197.373434 where: bonds (distance) C4'-P energy: -44.821 bonds (distance) P-C4' energy: -38.723 flat angles C4'-P-C4' energy: -40.142 flat angles P-C4'-P energy: -27.596 tors. eta vs tors. theta energy: -46.091 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: 5 ===================================== Write number: 59 Temperature: 1.150000 Total energy: -488.916926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.916926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.916926 (E_RNA) where: Base-Base interactions energy: -307.906 where: short stacking energy: -133.510 Base-Backbone interact. energy: 0.137 local terms energy: -181.147188 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -45.528 flat angles C4'-P-C4' energy: -40.631 flat angles P-C4'-P energy: -24.350 tors. eta vs tors. theta energy: -25.069 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: 1 ===================================== Write number: 59 Temperature: 1.200000 Total energy: -548.380477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.380477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.380477 (E_RNA) where: Base-Base interactions energy: -357.627 where: short stacking energy: -184.206 Base-Backbone interact. energy: -0.650 local terms energy: -190.103843 where: bonds (distance) C4'-P energy: -36.629 bonds (distance) P-C4' energy: -38.028 flat angles C4'-P-C4' energy: -43.295 flat angles P-C4'-P energy: -19.936 tors. eta vs tors. theta energy: -52.216 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: 8, replica: 3 ===================================== Write number: 59 Temperature: 1.250000 Total energy: -418.250523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.250523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.250523 (E_RNA) where: Base-Base interactions energy: -250.042 where: short stacking energy: -127.283 Base-Backbone interact. energy: -0.496 local terms energy: -167.712829 where: bonds (distance) C4'-P energy: -31.042 bonds (distance) P-C4' energy: -46.356 flat angles C4'-P-C4' energy: -39.283 flat angles P-C4'-P energy: -20.329 tors. eta vs tors. theta energy: -30.703 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: 6 ===================================== Write number: 59 Temperature: 1.300000 Total energy: -352.156305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.156305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.156305 (E_RNA) where: Base-Base interactions energy: -200.367 where: short stacking energy: -95.770 Base-Backbone interact. energy: -0.220 local terms energy: -151.569314 where: bonds (distance) C4'-P energy: -27.604 bonds (distance) P-C4' energy: -44.231 flat angles C4'-P-C4' energy: -44.994 flat angles P-C4'-P energy: -15.927 tors. eta vs tors. theta energy: -18.812 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: 10, replica: 2 ===================================== Write number: 59 Temperature: 1.350000 Total energy: -205.144072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.144072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.144072 (E_RNA) where: Base-Base interactions energy: -62.015 where: short stacking energy: -57.856 Base-Backbone interact. energy: 2.276 local terms energy: -145.405747 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -40.754 flat angles C4'-P-C4' energy: -36.795 flat angles P-C4'-P energy: -21.636 tors. eta vs tors. theta energy: -0.836 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 60 Temperature: 0.900000 Total energy: -742.510971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.510971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.510971 (E_RNA) where: Base-Base interactions energy: -507.801 where: short stacking energy: -213.763 Base-Backbone interact. energy: 1.116 local terms energy: -235.825167 where: bonds (distance) C4'-P energy: -50.459 bonds (distance) P-C4' energy: -48.563 flat angles C4'-P-C4' energy: -45.782 flat angles P-C4'-P energy: -29.349 tors. eta vs tors. theta energy: -61.672 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: 7 ===================================== Write number: 60 Temperature: 0.950000 Total energy: -716.475298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.475298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.475298 (E_RNA) where: Base-Base interactions energy: -485.056 where: short stacking energy: -226.472 Base-Backbone interact. energy: 0.373 local terms energy: -231.792443 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -35.839 flat angles C4'-P-C4' energy: -50.930 flat angles P-C4'-P energy: -30.848 tors. eta vs tors. theta energy: -66.588 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: 8 ===================================== Write number: 60 Temperature: 1.000000 Total energy: -711.986807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.986807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.986807 (E_RNA) where: Base-Base interactions energy: -489.558 where: short stacking energy: -206.013 Base-Backbone interact. energy: 0.330 local terms energy: -222.759000 where: bonds (distance) C4'-P energy: -43.893 bonds (distance) P-C4' energy: -39.791 flat angles C4'-P-C4' energy: -53.133 flat angles P-C4'-P energy: -26.508 tors. eta vs tors. theta energy: -59.433 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: 4, replica: 9 ===================================== Write number: 60 Temperature: 1.050000 Total energy: -689.695020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.695020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.695020 (E_RNA) where: Base-Base interactions energy: -466.661 where: short stacking energy: -179.174 Base-Backbone interact. energy: -1.866 local terms energy: -221.168139 where: bonds (distance) C4'-P energy: -45.648 bonds (distance) P-C4' energy: -43.754 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -29.609 tors. eta vs tors. theta energy: -49.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 60 Temperature: 1.100000 Total energy: -612.293660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.293660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.293660 (E_RNA) where: Base-Base interactions energy: -418.569 where: short stacking energy: -181.629 Base-Backbone interact. energy: -0.771 local terms energy: -192.953813 where: bonds (distance) C4'-P energy: -37.109 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -40.039 flat angles P-C4'-P energy: -29.521 tors. eta vs tors. theta energy: -47.142 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: 5 ===================================== Write number: 60 Temperature: 1.150000 Total energy: -509.322532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.322532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.322532 (E_RNA) where: Base-Base interactions energy: -315.718 where: short stacking energy: -133.979 Base-Backbone interact. energy: -1.511 local terms energy: -192.094175 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -43.309 flat angles C4'-P-C4' energy: -43.984 flat angles P-C4'-P energy: -33.920 tors. eta vs tors. theta energy: -28.562 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: 1 ===================================== Write number: 60 Temperature: 1.200000 Total energy: -560.047391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -560.047391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -560.047391 (E_RNA) where: Base-Base interactions energy: -351.348 where: short stacking energy: -174.049 Base-Backbone interact. energy: -0.707 local terms energy: -207.992823 where: bonds (distance) C4'-P energy: -46.601 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -39.490 flat angles P-C4'-P energy: -31.231 tors. eta vs tors. theta energy: -47.318 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 60 Temperature: 1.250000 Total energy: -423.636163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.636163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.636163 (E_RNA) where: Base-Base interactions energy: -277.613 where: short stacking energy: -123.514 Base-Backbone interact. energy: 1.331 local terms energy: -147.354187 where: bonds (distance) C4'-P energy: -29.961 bonds (distance) P-C4' energy: -38.280 flat angles C4'-P-C4' energy: -38.904 flat angles P-C4'-P energy: -18.821 tors. eta vs tors. theta energy: -21.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 60 Temperature: 1.300000 Total energy: -227.860153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.860153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.860153 (E_RNA) where: Base-Base interactions energy: -77.748 where: short stacking energy: -75.142 Base-Backbone interact. energy: 0.132 local terms energy: -150.244688 where: bonds (distance) C4'-P energy: -37.998 bonds (distance) P-C4' energy: -41.059 flat angles C4'-P-C4' energy: -37.554 flat angles P-C4'-P energy: -20.666 tors. eta vs tors. theta energy: -12.966 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: 2 ===================================== Write number: 60 Temperature: 1.350000 Total energy: -196.301678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.301678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.301678 (E_RNA) where: Base-Base interactions energy: -79.687 where: short stacking energy: -59.930 Base-Backbone interact. energy: 1.952 local terms energy: -118.566259 where: bonds (distance) C4'-P energy: -34.272 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -39.009 flat angles P-C4'-P energy: -15.199 tors. eta vs tors. theta energy: 0.355 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 61 Temperature: 0.900000 Total energy: -747.613758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.613758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.613758 (E_RNA) where: Base-Base interactions energy: -508.298 where: short stacking energy: -218.427 Base-Backbone interact. energy: -1.893 local terms energy: -237.421894 where: bonds (distance) C4'-P energy: -42.602 bonds (distance) P-C4' energy: -49.355 flat angles C4'-P-C4' energy: -55.081 flat angles P-C4'-P energy: -29.641 tors. eta vs tors. theta energy: -60.743 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: 7 ===================================== Write number: 61 Temperature: 0.950000 Total energy: -715.818450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.818450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.818450 (E_RNA) where: Base-Base interactions energy: -478.970 where: short stacking energy: -219.355 Base-Backbone interact. energy: -1.517 local terms energy: -235.331385 where: bonds (distance) C4'-P energy: -42.970 bonds (distance) P-C4' energy: -44.626 flat angles C4'-P-C4' energy: -43.953 flat angles P-C4'-P energy: -38.151 tors. eta vs tors. theta energy: -65.632 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 61 Temperature: 1.000000 Total energy: -725.767257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.767257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.767257 (E_RNA) where: Base-Base interactions energy: -492.697 where: short stacking energy: -198.808 Base-Backbone interact. energy: -0.028 local terms energy: -233.041606 where: bonds (distance) C4'-P energy: -46.441 bonds (distance) P-C4' energy: -46.407 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -42.029 tors. eta vs tors. theta energy: -56.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 61 Temperature: 1.050000 Total energy: -685.896856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.896856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.896856 (E_RNA) where: Base-Base interactions energy: -476.532 where: short stacking energy: -202.562 Base-Backbone interact. energy: -0.352 local terms energy: -209.012467 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -35.721 flat angles C4'-P-C4' energy: -54.700 flat angles P-C4'-P energy: -34.480 tors. eta vs tors. theta energy: -46.849 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: 5, replica: 4 ===================================== Write number: 61 Temperature: 1.100000 Total energy: -618.098870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.098870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.098870 (E_RNA) where: Base-Base interactions energy: -408.932 where: short stacking energy: -185.411 Base-Backbone interact. energy: -1.506 local terms energy: -207.660670 where: bonds (distance) C4'-P energy: -40.153 bonds (distance) P-C4' energy: -36.377 flat angles C4'-P-C4' energy: -45.216 flat angles P-C4'-P energy: -29.067 tors. eta vs tors. theta energy: -56.848 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: 1 ===================================== Write number: 61 Temperature: 1.150000 Total energy: -564.268930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.268930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.268930 (E_RNA) where: Base-Base interactions energy: -362.990 where: short stacking energy: -182.161 Base-Backbone interact. energy: 1.986 local terms energy: -203.264563 where: bonds (distance) C4'-P energy: -35.048 bonds (distance) P-C4' energy: -44.386 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -19.626 tors. eta vs tors. theta energy: -55.911 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: 7, replica: 5 ===================================== Write number: 61 Temperature: 1.200000 Total energy: -483.926522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.926522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.926522 (E_RNA) where: Base-Base interactions energy: -315.667 where: short stacking energy: -136.738 Base-Backbone interact. energy: 1.099 local terms energy: -169.359012 where: bonds (distance) C4'-P energy: -22.665 bonds (distance) P-C4' energy: -43.324 flat angles C4'-P-C4' energy: -40.901 flat angles P-C4'-P energy: -34.150 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: 8, replica: 3 ===================================== Write number: 61 Temperature: 1.250000 Total energy: -406.781654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.781654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.781654 (E_RNA) where: Base-Base interactions energy: -237.868 where: short stacking energy: -122.628 Base-Backbone interact. energy: -0.820 local terms energy: -168.093174 where: bonds (distance) C4'-P energy: -40.746 bonds (distance) P-C4' energy: -39.483 flat angles C4'-P-C4' energy: -37.027 flat angles P-C4'-P energy: -23.627 tors. eta vs tors. theta energy: -27.210 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: 9, replica: 6 ===================================== Write number: 61 Temperature: 1.300000 Total energy: -219.940567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.940567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.940567 (E_RNA) where: Base-Base interactions energy: -86.348 where: short stacking energy: -69.037 Base-Backbone interact. energy: -0.393 local terms energy: -133.200061 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -38.685 flat angles C4'-P-C4' energy: -33.820 flat angles P-C4'-P energy: -20.366 tors. eta vs tors. theta energy: 2.730 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: 2 ===================================== Write number: 61 Temperature: 1.350000 Total energy: -264.466662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.466662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.466662 (E_RNA) where: Base-Base interactions energy: -129.326 where: short stacking energy: -72.183 Base-Backbone interact. energy: -0.227 local terms energy: -134.914337 where: bonds (distance) C4'-P energy: -40.592 bonds (distance) P-C4' energy: -47.630 flat angles C4'-P-C4' energy: -34.798 flat angles P-C4'-P energy: -12.952 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: 10 ===================================== Write number: 62 Temperature: 0.900000 Total energy: -768.004001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.004001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.004001 (E_RNA) where: Base-Base interactions energy: -517.061 where: short stacking energy: -199.392 Base-Backbone interact. energy: -4.488 local terms energy: -246.455271 where: bonds (distance) C4'-P energy: -51.040 bonds (distance) P-C4' energy: -51.740 flat angles C4'-P-C4' energy: -51.206 flat angles P-C4'-P energy: -28.679 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: 2, replica: 7 ===================================== Write number: 62 Temperature: 0.950000 Total energy: -713.474892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.474892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.474892 (E_RNA) where: Base-Base interactions energy: -473.119 where: short stacking energy: -211.664 Base-Backbone interact. energy: -0.832 local terms energy: -239.523963 where: bonds (distance) C4'-P energy: -44.984 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -45.004 flat angles P-C4'-P energy: -38.390 tors. eta vs tors. theta energy: -65.033 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: 9 ===================================== Write number: 62 Temperature: 1.000000 Total energy: -732.075700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.075700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.075700 (E_RNA) where: Base-Base interactions energy: -490.777 where: short stacking energy: -204.736 Base-Backbone interact. energy: 0.012 local terms energy: -241.310541 where: bonds (distance) C4'-P energy: -47.561 bonds (distance) P-C4' energy: -46.079 flat angles C4'-P-C4' energy: -48.426 flat angles P-C4'-P energy: -38.273 tors. eta vs tors. theta energy: -60.972 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: 4, replica: 8 ===================================== Write number: 62 Temperature: 1.050000 Total energy: -694.819808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.819808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.819808 (E_RNA) where: Base-Base interactions energy: -465.163 where: short stacking energy: -194.068 Base-Backbone interact. energy: -0.822 local terms energy: -228.834801 where: bonds (distance) C4'-P energy: -48.086 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -39.336 flat angles P-C4'-P energy: -35.114 tors. eta vs tors. theta energy: -59.201 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 62 Temperature: 1.100000 Total energy: -622.665773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.665773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.665773 (E_RNA) where: Base-Base interactions energy: -409.392 where: short stacking energy: -181.407 Base-Backbone interact. energy: -0.115 local terms energy: -213.159038 where: bonds (distance) C4'-P energy: -41.557 bonds (distance) P-C4' energy: -43.311 flat angles C4'-P-C4' energy: -44.092 flat angles P-C4'-P energy: -29.058 tors. eta vs tors. theta energy: -55.141 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: 1 ===================================== Write number: 62 Temperature: 1.150000 Total energy: -558.271777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.271777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.271777 (E_RNA) where: Base-Base interactions energy: -342.348 where: short stacking energy: -170.451 Base-Backbone interact. energy: -1.085 local terms energy: -214.838910 where: bonds (distance) C4'-P energy: -39.759 bonds (distance) P-C4' energy: -39.379 flat angles C4'-P-C4' energy: -46.461 flat angles P-C4'-P energy: -31.984 tors. eta vs tors. theta energy: -57.256 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: 5 ===================================== Write number: 62 Temperature: 1.200000 Total energy: -496.067282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.067282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.067282 (E_RNA) where: Base-Base interactions energy: -309.711 where: short stacking energy: -163.805 Base-Backbone interact. energy: -0.164 local terms energy: -186.192288 where: bonds (distance) C4'-P energy: -28.659 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -31.256 tors. eta vs tors. theta energy: -43.608 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: 3 ===================================== Write number: 62 Temperature: 1.250000 Total energy: -404.817787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.817787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.817787 (E_RNA) where: Base-Base interactions energy: -256.313 where: short stacking energy: -124.886 Base-Backbone interact. energy: 2.836 local terms energy: -151.340409 where: bonds (distance) C4'-P energy: -44.560 bonds (distance) P-C4' energy: -22.694 flat angles C4'-P-C4' energy: -33.590 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -25.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 62 Temperature: 1.300000 Total energy: -283.202284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.202284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.202284 (E_RNA) where: Base-Base interactions energy: -134.301 where: short stacking energy: -82.069 Base-Backbone interact. energy: -0.991 local terms energy: -147.910276 where: bonds (distance) C4'-P energy: -29.309 bonds (distance) P-C4' energy: -40.198 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -26.042 tors. eta vs tors. theta energy: -3.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 62 Temperature: 1.350000 Total energy: -199.826603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.826603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.826603 (E_RNA) where: Base-Base interactions energy: -78.691 where: short stacking energy: -46.840 Base-Backbone interact. energy: -0.451 local terms energy: -120.685206 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -43.233 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -19.844 tors. eta vs tors. theta energy: 13.838 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: 10 ===================================== Write number: 63 Temperature: 0.900000 Total energy: -733.030488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.030488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.030488 (E_RNA) where: Base-Base interactions energy: -492.629 where: short stacking energy: -201.189 Base-Backbone interact. energy: -3.515 local terms energy: -236.886584 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -49.368 flat angles P-C4'-P energy: -36.142 tors. eta vs tors. theta energy: -64.043 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: 9 ===================================== Write number: 63 Temperature: 0.950000 Total energy: -743.927442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.927442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.927442 (E_RNA) where: Base-Base interactions energy: -514.894 where: short stacking energy: -218.600 Base-Backbone interact. energy: -0.915 local terms energy: -228.118506 where: bonds (distance) C4'-P energy: -46.015 bonds (distance) P-C4' energy: -37.000 flat angles C4'-P-C4' energy: -53.226 flat angles P-C4'-P energy: -32.416 tors. eta vs tors. theta energy: -59.461 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 63 Temperature: 1.000000 Total energy: -703.744266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.744266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.744266 (E_RNA) where: Base-Base interactions energy: -478.685 where: short stacking energy: -215.893 Base-Backbone interact. energy: -0.903 local terms energy: -224.156593 where: bonds (distance) C4'-P energy: -39.990 bonds (distance) P-C4' energy: -32.928 flat angles C4'-P-C4' energy: -50.839 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -69.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 63 Temperature: 1.050000 Total energy: -649.510772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.510772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.510772 (E_RNA) where: Base-Base interactions energy: -427.207 where: short stacking energy: -175.813 Base-Backbone interact. energy: -0.942 local terms energy: -221.361924 where: bonds (distance) C4'-P energy: -43.471 bonds (distance) P-C4' energy: -50.244 flat angles C4'-P-C4' energy: -49.369 flat angles P-C4'-P energy: -21.433 tors. eta vs tors. theta energy: -56.846 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: 8 ===================================== Write number: 63 Temperature: 1.100000 Total energy: -664.816752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.816752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.816752 (E_RNA) where: Base-Base interactions energy: -452.354 where: short stacking energy: -196.235 Base-Backbone interact. energy: -0.071 local terms energy: -212.391890 where: bonds (distance) C4'-P energy: -38.193 bonds (distance) P-C4' energy: -49.813 flat angles C4'-P-C4' energy: -46.823 flat angles P-C4'-P energy: -21.483 tors. eta vs tors. theta energy: -56.080 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: 6, replica: 1 ===================================== Write number: 63 Temperature: 1.150000 Total energy: -555.488617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.488617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.488617 (E_RNA) where: Base-Base interactions energy: -347.750 where: short stacking energy: -181.118 Base-Backbone interact. energy: -0.612 local terms energy: -207.126893 where: bonds (distance) C4'-P energy: -45.413 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -40.672 flat angles P-C4'-P energy: -25.563 tors. eta vs tors. theta energy: -51.536 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: 5 ===================================== Write number: 63 Temperature: 1.200000 Total energy: -503.973637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.973637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.973637 (E_RNA) where: Base-Base interactions energy: -319.993 where: short stacking energy: -142.306 Base-Backbone interact. energy: -1.328 local terms energy: -182.652419 where: bonds (distance) C4'-P energy: -38.482 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -46.680 flat angles P-C4'-P energy: -26.333 tors. eta vs tors. theta energy: -30.785 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: 3 ===================================== Write number: 63 Temperature: 1.250000 Total energy: -447.746377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.746377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.746377 (E_RNA) where: Base-Base interactions energy: -273.048 where: short stacking energy: -125.173 Base-Backbone interact. energy: -0.887 local terms energy: -173.812048 where: bonds (distance) C4'-P energy: -33.551 bonds (distance) P-C4' energy: -47.072 flat angles C4'-P-C4' energy: -38.198 flat angles P-C4'-P energy: -33.490 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 63 Temperature: 1.300000 Total energy: -305.237914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.237914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.237914 (E_RNA) where: Base-Base interactions energy: -155.232 where: short stacking energy: -87.733 Base-Backbone interact. energy: -0.064 local terms energy: -149.942052 where: bonds (distance) C4'-P energy: -41.818 bonds (distance) P-C4' energy: -38.656 flat angles C4'-P-C4' energy: -27.903 flat angles P-C4'-P energy: -27.482 tors. eta vs tors. theta energy: -14.083 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: 10, replica: 6 ===================================== Write number: 63 Temperature: 1.350000 Total energy: -237.714400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.714400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.714400 (E_RNA) where: Base-Base interactions energy: -115.627 where: short stacking energy: -78.232 Base-Backbone interact. energy: 1.721 local terms energy: -123.808398 where: bonds (distance) C4'-P energy: -48.722 bonds (distance) P-C4' energy: -31.822 flat angles C4'-P-C4' energy: -28.324 flat angles P-C4'-P energy: -14.511 tors. eta vs tors. theta energy: -0.429 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: 1, replica: 9 ===================================== Write number: 64 Temperature: 0.900000 Total energy: -743.027330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.027330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.027330 (E_RNA) where: Base-Base interactions energy: -517.786 where: short stacking energy: -207.714 Base-Backbone interact. energy: -0.974 local terms energy: -224.267446 where: bonds (distance) C4'-P energy: -39.946 bonds (distance) P-C4' energy: -46.961 flat angles C4'-P-C4' energy: -52.208 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -52.760 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: 2, replica: 10 ===================================== Write number: 64 Temperature: 0.950000 Total energy: -725.697219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.697219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.697219 (E_RNA) where: Base-Base interactions energy: -492.070 where: short stacking energy: -210.946 Base-Backbone interact. energy: -3.736 local terms energy: -229.891296 where: bonds (distance) C4'-P energy: -43.771 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -49.384 flat angles P-C4'-P energy: -33.857 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: 3, replica: 7 ===================================== Write number: 64 Temperature: 1.000000 Total energy: -719.440991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.440991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.440991 (E_RNA) where: Base-Base interactions energy: -474.761 where: short stacking energy: -223.822 Base-Backbone interact. energy: -0.513 local terms energy: -244.167538 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -49.119 flat angles C4'-P-C4' energy: -49.560 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -69.691 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: 4, replica: 4 ===================================== Write number: 64 Temperature: 1.050000 Total energy: -649.455766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.455766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.455766 (E_RNA) where: Base-Base interactions energy: -422.189 where: short stacking energy: -195.265 Base-Backbone interact. energy: -1.061 local terms energy: -226.205573 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -42.851 flat angles C4'-P-C4' energy: -50.305 flat angles P-C4'-P energy: -32.542 tors. eta vs tors. theta energy: -53.681 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: 5, replica: 8 ===================================== Write number: 64 Temperature: 1.100000 Total energy: -708.950635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.950635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.950635 (E_RNA) where: Base-Base interactions energy: -484.274 where: short stacking energy: -215.924 Base-Backbone interact. energy: -2.488 local terms energy: -222.188512 where: bonds (distance) C4'-P energy: -43.007 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -45.492 flat angles P-C4'-P energy: -27.068 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: 6, replica: 1 ===================================== Write number: 64 Temperature: 1.150000 Total energy: -557.986514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.986514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.986514 (E_RNA) where: Base-Base interactions energy: -353.425 where: short stacking energy: -184.459 Base-Backbone interact. energy: -1.537 local terms energy: -203.025090 where: bonds (distance) C4'-P energy: -41.122 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -44.754 flat angles P-C4'-P energy: -21.709 tors. eta vs tors. theta energy: -54.261 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: 7, replica: 5 ===================================== Write number: 64 Temperature: 1.200000 Total energy: -487.540563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.540563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.540563 (E_RNA) where: Base-Base interactions energy: -314.467 where: short stacking energy: -155.419 Base-Backbone interact. energy: -2.061 local terms energy: -171.012756 where: bonds (distance) C4'-P energy: -33.653 bonds (distance) P-C4' energy: -24.831 flat angles C4'-P-C4' energy: -35.909 flat angles P-C4'-P energy: -40.971 tors. eta vs tors. theta energy: -35.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 64 Temperature: 1.250000 Total energy: -449.355103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.355103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.355103 (E_RNA) where: Base-Base interactions energy: -281.647 where: short stacking energy: -117.753 Base-Backbone interact. energy: -1.466 local terms energy: -166.241385 where: bonds (distance) C4'-P energy: -36.418 bonds (distance) P-C4' energy: -35.015 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -27.326 tors. eta vs tors. theta energy: -25.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 64 Temperature: 1.300000 Total energy: -328.625290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.625290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.625290 (E_RNA) where: Base-Base interactions energy: -185.196 where: short stacking energy: -96.443 Base-Backbone interact. energy: -0.137 local terms energy: -143.292757 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -42.802 flat angles C4'-P-C4' energy: -29.304 flat angles P-C4'-P energy: -21.020 tors. eta vs tors. theta energy: -17.273 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: 10, replica: 6 ===================================== Write number: 64 Temperature: 1.350000 Total energy: -207.268160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.268160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.268160 (E_RNA) where: Base-Base interactions energy: -74.763 where: short stacking energy: -70.280 Base-Backbone interact. energy: -0.867 local terms energy: -131.637805 where: bonds (distance) C4'-P energy: -39.089 bonds (distance) P-C4' energy: -39.340 flat angles C4'-P-C4' energy: -40.168 flat angles P-C4'-P energy: -14.506 tors. eta vs tors. theta energy: 1.465 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: 1, replica: 9 ===================================== Write number: 65 Temperature: 0.900000 Total energy: -735.005872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.005872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.005872 (E_RNA) where: Base-Base interactions energy: -513.516 where: short stacking energy: -208.009 Base-Backbone interact. energy: -2.685 local terms energy: -218.804730 where: bonds (distance) C4'-P energy: -45.199 bonds (distance) P-C4' energy: -43.036 flat angles C4'-P-C4' energy: -48.091 flat angles P-C4'-P energy: -24.889 tors. eta vs tors. theta energy: -57.589 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 65 Temperature: 0.950000 Total energy: -704.343267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.343267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.343267 (E_RNA) where: Base-Base interactions energy: -473.313 where: short stacking energy: -208.354 Base-Backbone interact. energy: -2.965 local terms energy: -228.065845 where: bonds (distance) C4'-P energy: -41.425 bonds (distance) P-C4' energy: -49.547 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -26.654 tors. eta vs tors. theta energy: -62.170 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 65 Temperature: 1.000000 Total energy: -713.206853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.206853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.206853 (E_RNA) where: Base-Base interactions energy: -474.984 where: short stacking energy: -233.783 Base-Backbone interact. energy: -0.128 local terms energy: -238.094922 where: bonds (distance) C4'-P energy: -43.706 bonds (distance) P-C4' energy: -41.414 flat angles C4'-P-C4' energy: -52.630 flat angles P-C4'-P energy: -32.496 tors. eta vs tors. theta energy: -67.849 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: 8 ===================================== Write number: 65 Temperature: 1.050000 Total energy: -702.249171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.249171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.249171 (E_RNA) where: Base-Base interactions energy: -489.937 where: short stacking energy: -203.364 Base-Backbone interact. energy: -0.008 local terms energy: -212.304855 where: bonds (distance) C4'-P energy: -41.539 bonds (distance) P-C4' energy: -46.997 flat angles C4'-P-C4' energy: -42.023 flat angles P-C4'-P energy: -30.385 tors. eta vs tors. theta energy: -51.361 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 65 Temperature: 1.100000 Total energy: -618.828976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.828976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.828976 (E_RNA) where: Base-Base interactions energy: -415.909 where: short stacking energy: -188.274 Base-Backbone interact. energy: 0.253 local terms energy: -203.173325 where: bonds (distance) C4'-P energy: -45.801 bonds (distance) P-C4' energy: -28.994 flat angles C4'-P-C4' energy: -39.181 flat angles P-C4'-P energy: -35.235 tors. eta vs tors. theta energy: -53.963 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: 6, replica: 1 ===================================== Write number: 65 Temperature: 1.150000 Total energy: -548.622182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.622182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.622182 (E_RNA) where: Base-Base interactions energy: -350.450 where: short stacking energy: -163.117 Base-Backbone interact. energy: 1.115 local terms energy: -199.287091 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -44.550 flat angles C4'-P-C4' energy: -48.437 flat angles P-C4'-P energy: -24.506 tors. eta vs tors. theta energy: -39.869 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: 5 ===================================== Write number: 65 Temperature: 1.200000 Total energy: -456.857833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.857833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.857833 (E_RNA) where: Base-Base interactions energy: -269.746 where: short stacking energy: -132.395 Base-Backbone interact. energy: 5.059 local terms energy: -192.170240 where: bonds (distance) C4'-P energy: -41.516 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -39.383 flat angles P-C4'-P energy: -30.051 tors. eta vs tors. theta energy: -39.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 65 Temperature: 1.250000 Total energy: -447.479317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.479317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.479317 (E_RNA) where: Base-Base interactions energy: -291.579 where: short stacking energy: -135.472 Base-Backbone interact. energy: 0.753 local terms energy: -156.652458 where: bonds (distance) C4'-P energy: -31.494 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -36.329 flat angles P-C4'-P energy: -20.862 tors. eta vs tors. theta energy: -29.850 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: 2 ===================================== Write number: 65 Temperature: 1.300000 Total energy: -311.977367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.977367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.977367 (E_RNA) where: Base-Base interactions energy: -167.824 where: short stacking energy: -100.702 Base-Backbone interact. energy: -1.254 local terms energy: -142.899304 where: bonds (distance) C4'-P energy: -33.013 bonds (distance) P-C4' energy: -26.679 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -17.063 tors. eta vs tors. theta energy: -20.467 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: 10, replica: 6 ===================================== Write number: 65 Temperature: 1.350000 Total energy: -199.057955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.057955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.057955 (E_RNA) where: Base-Base interactions energy: -87.941 where: short stacking energy: -54.954 Base-Backbone interact. energy: -1.067 local terms energy: -110.050039 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -34.305 flat angles C4'-P-C4' energy: -26.941 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: 10.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 66 Temperature: 0.900000 Total energy: -728.872162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.872162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.872162 (E_RNA) where: Base-Base interactions energy: -493.137 where: short stacking energy: -213.729 Base-Backbone interact. energy: -0.553 local terms energy: -235.182558 where: bonds (distance) C4'-P energy: -48.755 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -56.124 flat angles P-C4'-P energy: -30.555 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: 2, replica: 10 ===================================== Write number: 66 Temperature: 0.950000 Total energy: -700.581446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.581446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.581446 (E_RNA) where: Base-Base interactions energy: -467.013 where: short stacking energy: -196.285 Base-Backbone interact. energy: 1.046 local terms energy: -234.614110 where: bonds (distance) C4'-P energy: -42.517 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -50.188 flat angles P-C4'-P energy: -37.888 tors. eta vs tors. theta energy: -61.488 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: 8 ===================================== Write number: 66 Temperature: 1.000000 Total energy: -717.059937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.059937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.059937 (E_RNA) where: Base-Base interactions energy: -491.614 where: short stacking energy: -203.840 Base-Backbone interact. energy: -0.635 local terms energy: -224.810036 where: bonds (distance) C4'-P energy: -43.009 bonds (distance) P-C4' energy: -42.058 flat angles C4'-P-C4' energy: -48.469 flat angles P-C4'-P energy: -29.991 tors. eta vs tors. theta energy: -61.283 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: 4, replica: 7 ===================================== Write number: 66 Temperature: 1.050000 Total energy: -679.451877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.451877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.451877 (E_RNA) where: Base-Base interactions energy: -460.177 where: short stacking energy: -198.076 Base-Backbone interact. energy: -1.763 local terms energy: -217.511606 where: bonds (distance) C4'-P energy: -44.370 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -49.204 flat angles P-C4'-P energy: -25.763 tors. eta vs tors. theta energy: -57.676 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: 5, replica: 4 ===================================== Write number: 66 Temperature: 1.100000 Total energy: -651.461987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.461987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.461987 (E_RNA) where: Base-Base interactions energy: -433.329 where: short stacking energy: -211.760 Base-Backbone interact. energy: 2.254 local terms energy: -220.386229 where: bonds (distance) C4'-P energy: -41.024 bonds (distance) P-C4' energy: -44.169 flat angles C4'-P-C4' energy: -46.340 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -60.353 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: 6, replica: 1 ===================================== Write number: 66 Temperature: 1.150000 Total energy: -523.221700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.221700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.221700 (E_RNA) where: Base-Base interactions energy: -326.832 where: short stacking energy: -155.518 Base-Backbone interact. energy: -1.264 local terms energy: -195.125635 where: bonds (distance) C4'-P energy: -24.527 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -40.959 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -50.992 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: 3 ===================================== Write number: 66 Temperature: 1.200000 Total energy: -477.021982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.021982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.021982 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -145.346 Base-Backbone interact. energy: 0.955 local terms energy: -171.910773 where: bonds (distance) C4'-P energy: -35.918 bonds (distance) P-C4' energy: -36.873 flat angles C4'-P-C4' energy: -44.489 flat angles P-C4'-P energy: -32.013 tors. eta vs tors. theta energy: -22.619 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 66 Temperature: 1.250000 Total energy: -471.883232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.883232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.883232 (E_RNA) where: Base-Base interactions energy: -299.052 where: short stacking energy: -146.170 Base-Backbone interact. energy: -0.667 local terms energy: -172.164952 where: bonds (distance) C4'-P energy: -43.748 bonds (distance) P-C4' energy: -42.113 flat angles C4'-P-C4' energy: -35.554 flat angles P-C4'-P energy: -22.017 tors. eta vs tors. theta energy: -28.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 66 Temperature: 1.300000 Total energy: -298.683514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.683514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.683514 (E_RNA) where: Base-Base interactions energy: -171.989 where: short stacking energy: -93.340 Base-Backbone interact. energy: -0.837 local terms energy: -125.857467 where: bonds (distance) C4'-P energy: -29.715 bonds (distance) P-C4' energy: -39.831 flat angles C4'-P-C4' energy: -37.197 flat angles P-C4'-P energy: -13.047 tors. eta vs tors. theta energy: -6.067 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: 6 ===================================== Write number: 66 Temperature: 1.350000 Total energy: -198.820597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.820597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.820597 (E_RNA) where: Base-Base interactions energy: -61.840 where: short stacking energy: -61.940 Base-Backbone interact. energy: -0.381 local terms energy: -136.600238 where: bonds (distance) C4'-P energy: -37.387 bonds (distance) P-C4' energy: -42.389 flat angles C4'-P-C4' energy: -31.243 flat angles P-C4'-P energy: -25.552 tors. eta vs tors. theta energy: -0.030 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: 9 ===================================== Write number: 67 Temperature: 0.900000 Total energy: -746.074179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.074179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.074179 (E_RNA) where: Base-Base interactions energy: -504.749 where: short stacking energy: -215.410 Base-Backbone interact. energy: -0.115 local terms energy: -241.210094 where: bonds (distance) C4'-P energy: -44.178 bonds (distance) P-C4' energy: -48.430 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -32.685 tors. eta vs tors. theta energy: -63.706 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: 8 ===================================== Write number: 67 Temperature: 0.950000 Total energy: -704.075332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.075332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.075332 (E_RNA) where: Base-Base interactions energy: -471.583 where: short stacking energy: -207.040 Base-Backbone interact. energy: 0.278 local terms energy: -232.770618 where: bonds (distance) C4'-P energy: -39.602 bonds (distance) P-C4' energy: -53.144 flat angles C4'-P-C4' energy: -46.919 flat angles P-C4'-P energy: -33.263 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: 3, replica: 10 ===================================== Write number: 67 Temperature: 1.000000 Total energy: -672.676035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.676035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.676035 (E_RNA) where: Base-Base interactions energy: -448.658 where: short stacking energy: -205.310 Base-Backbone interact. energy: 1.568 local terms energy: -225.586193 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -43.402 flat angles C4'-P-C4' energy: -47.259 flat angles P-C4'-P energy: -34.234 tors. eta vs tors. theta energy: -62.542 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: 67 Temperature: 1.050000 Total energy: -633.217735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.217735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.217735 (E_RNA) where: Base-Base interactions energy: -417.897 where: short stacking energy: -210.247 Base-Backbone interact. energy: 1.969 local terms energy: -217.289046 where: bonds (distance) C4'-P energy: -36.463 bonds (distance) P-C4' energy: -49.313 flat angles C4'-P-C4' energy: -49.246 flat angles P-C4'-P energy: -21.881 tors. eta vs tors. theta energy: -60.385 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: 7 ===================================== Write number: 67 Temperature: 1.100000 Total energy: -670.523810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.523810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.523810 (E_RNA) where: Base-Base interactions energy: -441.101 where: short stacking energy: -198.471 Base-Backbone interact. energy: -0.800 local terms energy: -228.622720 where: bonds (distance) C4'-P energy: -46.406 bonds (distance) P-C4' energy: -46.871 flat angles C4'-P-C4' energy: -49.442 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -55.147 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: 6, replica: 3 ===================================== Write number: 67 Temperature: 1.150000 Total energy: -541.287058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.287058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.287058 (E_RNA) where: Base-Base interactions energy: -347.129 where: short stacking energy: -157.025 Base-Backbone interact. energy: 0.793 local terms energy: -194.951614 where: bonds (distance) C4'-P energy: -41.956 bonds (distance) P-C4' energy: -40.414 flat angles C4'-P-C4' energy: -44.302 flat angles P-C4'-P energy: -25.225 tors. eta vs tors. theta energy: -43.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 67 Temperature: 1.200000 Total energy: -489.256598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.256598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.256598 (E_RNA) where: Base-Base interactions energy: -306.434 where: short stacking energy: -146.263 Base-Backbone interact. energy: -0.259 local terms energy: -182.563764 where: bonds (distance) C4'-P energy: -40.952 bonds (distance) P-C4' energy: -39.883 flat angles C4'-P-C4' energy: -50.547 flat angles P-C4'-P energy: -22.410 tors. eta vs tors. theta energy: -28.772 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: 67 Temperature: 1.250000 Total energy: -450.772608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.772608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.772608 (E_RNA) where: Base-Base interactions energy: -296.148 where: short stacking energy: -120.073 Base-Backbone interact. energy: 1.853 local terms energy: -156.477267 where: bonds (distance) C4'-P energy: -39.152 bonds (distance) P-C4' energy: -39.182 flat angles C4'-P-C4' energy: -36.590 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -22.173 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: 2 ===================================== Write number: 67 Temperature: 1.300000 Total energy: -241.322277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.322277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.322277 (E_RNA) where: Base-Base interactions energy: -108.881 where: short stacking energy: -74.259 Base-Backbone interact. energy: 2.144 local terms energy: -134.585094 where: bonds (distance) C4'-P energy: -35.308 bonds (distance) P-C4' energy: -43.053 flat angles C4'-P-C4' energy: -35.222 flat angles P-C4'-P energy: -18.819 tors. eta vs tors. theta energy: -2.183 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 67 Temperature: 1.350000 Total energy: -198.458853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.458853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.458853 (E_RNA) where: Base-Base interactions energy: -54.018 where: short stacking energy: -45.991 Base-Backbone interact. energy: 0.542 local terms energy: -144.982146 where: bonds (distance) C4'-P energy: -41.608 bonds (distance) P-C4' energy: -42.791 flat angles C4'-P-C4' energy: -32.947 flat angles P-C4'-P energy: -30.062 tors. eta vs tors. theta energy: 2.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 68 Temperature: 0.900000 Total energy: -747.457350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.457350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.457350 (E_RNA) where: Base-Base interactions energy: -514.680 where: short stacking energy: -219.034 Base-Backbone interact. energy: -2.032 local terms energy: -230.744708 where: bonds (distance) C4'-P energy: -37.443 bonds (distance) P-C4' energy: -44.441 flat angles C4'-P-C4' energy: -53.088 flat angles P-C4'-P energy: -30.938 tors. eta vs tors. theta energy: -64.835 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: 2, replica: 8 ===================================== Write number: 68 Temperature: 0.950000 Total energy: -744.577238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.577238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.577238 (E_RNA) where: Base-Base interactions energy: -500.447 where: short stacking energy: -215.159 Base-Backbone interact. energy: -0.379 local terms energy: -243.750818 where: bonds (distance) C4'-P energy: -42.930 bonds (distance) P-C4' energy: -45.374 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -28.327 tors. eta vs tors. theta energy: -73.164 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: 4 ===================================== Write number: 68 Temperature: 1.000000 Total energy: -666.658819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.658819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.658819 (E_RNA) where: Base-Base interactions energy: -444.149 where: short stacking energy: -188.190 Base-Backbone interact. energy: -0.802 local terms energy: -221.707697 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -48.158 flat angles C4'-P-C4' energy: -47.414 flat angles P-C4'-P energy: -33.140 tors. eta vs tors. theta energy: -57.086 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: 4, replica: 10 ===================================== Write number: 68 Temperature: 1.050000 Total energy: -656.591757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.591757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.591757 (E_RNA) where: Base-Base interactions energy: -447.059 where: short stacking energy: -191.784 Base-Backbone interact. energy: -0.346 local terms energy: -209.186286 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -44.525 flat angles C4'-P-C4' energy: -45.674 flat angles P-C4'-P energy: -26.408 tors. eta vs tors. theta energy: -50.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 68 Temperature: 1.100000 Total energy: -663.865776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.865776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.865776 (E_RNA) where: Base-Base interactions energy: -449.638 where: short stacking energy: -204.951 Base-Backbone interact. energy: 0.190 local terms energy: -214.418259 where: bonds (distance) C4'-P energy: -42.009 bonds (distance) P-C4' energy: -40.891 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -34.150 tors. eta vs tors. theta energy: -55.603 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 68 Temperature: 1.150000 Total energy: -529.572082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.572082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.572082 (E_RNA) where: Base-Base interactions energy: -328.373 where: short stacking energy: -160.546 Base-Backbone interact. energy: -1.680 local terms energy: -199.519168 where: bonds (distance) C4'-P energy: -39.307 bonds (distance) P-C4' energy: -39.457 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -30.401 tors. eta vs tors. theta energy: -45.764 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: 7, replica: 1 ===================================== Write number: 68 Temperature: 1.200000 Total energy: -487.985771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.985771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.985771 (E_RNA) where: Base-Base interactions energy: -305.304 where: short stacking energy: -138.447 Base-Backbone interact. energy: -0.393 local terms energy: -182.288831 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -43.625 flat angles C4'-P-C4' energy: -42.343 flat angles P-C4'-P energy: -20.654 tors. eta vs tors. theta energy: -35.874 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: 8, replica: 5 ===================================== Write number: 68 Temperature: 1.250000 Total energy: -455.865126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.865126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.865126 (E_RNA) where: Base-Base interactions energy: -285.676 where: short stacking energy: -126.366 Base-Backbone interact. energy: -0.547 local terms energy: -169.641735 where: bonds (distance) C4'-P energy: -43.526 bonds (distance) P-C4' energy: -32.747 flat angles C4'-P-C4' energy: -44.195 flat angles P-C4'-P energy: -19.342 tors. eta vs tors. theta energy: -29.832 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: 9, replica: 2 ===================================== Write number: 68 Temperature: 1.300000 Total energy: -252.243419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.243419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.243419 (E_RNA) where: Base-Base interactions energy: -113.180 where: short stacking energy: -86.679 Base-Backbone interact. energy: -0.837 local terms energy: -138.226091 where: bonds (distance) C4'-P energy: -38.540 bonds (distance) P-C4' energy: -29.236 flat angles C4'-P-C4' energy: -38.810 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -5.903 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: 6 ===================================== Write number: 68 Temperature: 1.350000 Total energy: -205.115521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.115521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.115521 (E_RNA) where: Base-Base interactions energy: -82.531 where: short stacking energy: -64.808 Base-Backbone interact. energy: -0.472 local terms energy: -122.113118 where: bonds (distance) C4'-P energy: -42.601 bonds (distance) P-C4' energy: -40.612 flat angles C4'-P-C4' energy: -24.581 flat angles P-C4'-P energy: -16.089 tors. eta vs tors. theta energy: 1.769 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: 1, replica: 9 ===================================== Write number: 69 Temperature: 0.900000 Total energy: -731.094114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.094114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.094114 (E_RNA) where: Base-Base interactions energy: -506.168 where: short stacking energy: -205.056 Base-Backbone interact. energy: -1.021 local terms energy: -223.905514 where: bonds (distance) C4'-P energy: -47.272 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -47.998 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -54.819 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: 8 ===================================== Write number: 69 Temperature: 0.950000 Total energy: -748.884884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.884884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.884884 (E_RNA) where: Base-Base interactions energy: -500.775 where: short stacking energy: -219.840 Base-Backbone interact. energy: -0.655 local terms energy: -247.455306 where: bonds (distance) C4'-P energy: -46.804 bonds (distance) P-C4' energy: -49.384 flat angles C4'-P-C4' energy: -56.550 flat angles P-C4'-P energy: -27.641 tors. eta vs tors. theta energy: -67.075 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: 3, replica: 4 ===================================== Write number: 69 Temperature: 1.000000 Total energy: -686.761284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.761284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.761284 (E_RNA) where: Base-Base interactions energy: -466.782 where: short stacking energy: -189.474 Base-Backbone interact. energy: 1.578 local terms energy: -221.557768 where: bonds (distance) C4'-P energy: -48.635 bonds (distance) P-C4' energy: -42.287 flat angles C4'-P-C4' energy: -41.133 flat angles P-C4'-P energy: -30.088 tors. eta vs tors. theta energy: -59.416 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: 69 Temperature: 1.050000 Total energy: -689.818748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.818748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.818748 (E_RNA) where: Base-Base interactions energy: -458.278 where: short stacking energy: -199.376 Base-Backbone interact. energy: -0.939 local terms energy: -230.601507 where: bonds (distance) C4'-P energy: -42.072 bonds (distance) P-C4' energy: -43.244 flat angles C4'-P-C4' energy: -46.156 flat angles P-C4'-P energy: -34.892 tors. eta vs tors. theta energy: -64.238 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: 5, replica: 10 ===================================== Write number: 69 Temperature: 1.100000 Total energy: -631.866022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.866022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.866022 (E_RNA) where: Base-Base interactions energy: -422.119 where: short stacking energy: -171.114 Base-Backbone interact. energy: 0.496 local terms energy: -210.243115 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -45.472 flat angles C4'-P-C4' energy: -41.741 flat angles P-C4'-P energy: -30.284 tors. eta vs tors. theta energy: -55.936 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: 6, replica: 3 ===================================== Write number: 69 Temperature: 1.150000 Total energy: -541.652138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.652138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.652138 (E_RNA) where: Base-Base interactions energy: -359.494 where: short stacking energy: -159.034 Base-Backbone interact. energy: -0.360 local terms energy: -181.797257 where: bonds (distance) C4'-P energy: -33.349 bonds (distance) P-C4' energy: -37.488 flat angles C4'-P-C4' energy: -45.229 flat angles P-C4'-P energy: -24.181 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: 7, replica: 1 ===================================== Write number: 69 Temperature: 1.200000 Total energy: -478.470862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.470862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.470862 (E_RNA) where: Base-Base interactions energy: -296.560 where: short stacking energy: -141.250 Base-Backbone interact. energy: -0.723 local terms energy: -181.188300 where: bonds (distance) C4'-P energy: -38.569 bonds (distance) P-C4' energy: -49.995 flat angles C4'-P-C4' energy: -35.235 flat angles P-C4'-P energy: -23.000 tors. eta vs tors. theta energy: -34.390 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: 69 Temperature: 1.250000 Total energy: -462.575685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.575685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.575685 (E_RNA) where: Base-Base interactions energy: -304.380 where: short stacking energy: -124.704 Base-Backbone interact. energy: 1.700 local terms energy: -159.895659 where: bonds (distance) C4'-P energy: -40.417 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -34.181 flat angles P-C4'-P energy: -26.762 tors. eta vs tors. theta energy: -22.338 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: 9, replica: 2 ===================================== Write number: 69 Temperature: 1.300000 Total energy: -253.621163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.621163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.621163 (E_RNA) where: Base-Base interactions energy: -117.482 where: short stacking energy: -68.477 Base-Backbone interact. energy: 3.573 local terms energy: -139.712113 where: bonds (distance) C4'-P energy: -33.836 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -23.880 tors. eta vs tors. theta energy: 1.800 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: 6 ===================================== Write number: 69 Temperature: 1.350000 Total energy: -205.720632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.720632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.720632 (E_RNA) where: Base-Base interactions energy: -82.091 where: short stacking energy: -61.113 Base-Backbone interact. energy: 0.425 local terms energy: -124.054339 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -35.718 flat angles P-C4'-P energy: -7.903 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: 8 ===================================== Write number: 70 Temperature: 0.900000 Total energy: -765.437622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.437622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.437622 (E_RNA) where: Base-Base interactions energy: -522.820 where: short stacking energy: -228.730 Base-Backbone interact. energy: -0.838 local terms energy: -241.779266 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -43.470 flat angles C4'-P-C4' energy: -50.947 flat angles P-C4'-P energy: -30.686 tors. eta vs tors. theta energy: -72.743 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: 9 ===================================== Write number: 70 Temperature: 0.950000 Total energy: -705.756716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.756716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.756716 (E_RNA) where: Base-Base interactions energy: -477.612 where: short stacking energy: -207.129 Base-Backbone interact. energy: -0.606 local terms energy: -227.539122 where: bonds (distance) C4'-P energy: -52.481 bonds (distance) P-C4' energy: -43.909 flat angles C4'-P-C4' energy: -45.285 flat angles P-C4'-P energy: -30.779 tors. eta vs tors. theta energy: -55.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 70 Temperature: 1.000000 Total energy: -703.350673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.350673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.350673 (E_RNA) where: Base-Base interactions energy: -480.650 where: short stacking energy: -211.034 Base-Backbone interact. energy: 0.997 local terms energy: -223.696946 where: bonds (distance) C4'-P energy: -36.028 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -46.971 flat angles P-C4'-P energy: -29.611 tors. eta vs tors. theta energy: -64.273 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: 4, replica: 4 ===================================== Write number: 70 Temperature: 1.050000 Total energy: -675.770966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.770966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.770966 (E_RNA) where: Base-Base interactions energy: -460.032 where: short stacking energy: -202.406 Base-Backbone interact. energy: -1.137 local terms energy: -214.601094 where: bonds (distance) C4'-P energy: -35.000 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -46.007 flat angles P-C4'-P energy: -28.517 tors. eta vs tors. theta energy: -61.987 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: 5, replica: 10 ===================================== Write number: 70 Temperature: 1.100000 Total energy: -624.716098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.716098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.716098 (E_RNA) where: Base-Base interactions energy: -425.680 where: short stacking energy: -184.854 Base-Backbone interact. energy: -0.721 local terms energy: -198.315327 where: bonds (distance) C4'-P energy: -40.715 bonds (distance) P-C4' energy: -41.249 flat angles C4'-P-C4' energy: -40.747 flat angles P-C4'-P energy: -30.467 tors. eta vs tors. theta energy: -45.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 70 Temperature: 1.150000 Total energy: -516.322580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.322580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.322580 (E_RNA) where: Base-Base interactions energy: -329.424 where: short stacking energy: -149.776 Base-Backbone interact. energy: -0.450 local terms energy: -186.449004 where: bonds (distance) C4'-P energy: -36.422 bonds (distance) P-C4' energy: -46.453 flat angles C4'-P-C4' energy: -33.686 flat angles P-C4'-P energy: -28.023 tors. eta vs tors. theta energy: -41.865 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: 5 ===================================== Write number: 70 Temperature: 1.200000 Total energy: -475.645025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.645025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.645025 (E_RNA) where: Base-Base interactions energy: -301.588 where: short stacking energy: -141.095 Base-Backbone interact. energy: 3.972 local terms energy: -178.029113 where: bonds (distance) C4'-P energy: -37.104 bonds (distance) P-C4' energy: -44.866 flat angles C4'-P-C4' energy: -46.428 flat angles P-C4'-P energy: -20.914 tors. eta vs tors. theta energy: -28.718 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: 8, replica: 1 ===================================== Write number: 70 Temperature: 1.250000 Total energy: -473.504529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.504529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.504529 (E_RNA) where: Base-Base interactions energy: -299.608 where: short stacking energy: -162.434 Base-Backbone interact. energy: -0.866 local terms energy: -173.030593 where: bonds (distance) C4'-P energy: -34.635 bonds (distance) P-C4' energy: -35.829 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -23.679 tors. eta vs tors. theta energy: -41.673 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: 6 ===================================== Write number: 70 Temperature: 1.300000 Total energy: -202.143795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.143795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.143795 (E_RNA) where: Base-Base interactions energy: -83.238 where: short stacking energy: -51.648 Base-Backbone interact. energy: -1.688 local terms energy: -117.217513 where: bonds (distance) C4'-P energy: -33.358 bonds (distance) P-C4' energy: -42.961 flat angles C4'-P-C4' energy: -24.302 flat angles P-C4'-P energy: -18.732 tors. eta vs tors. theta energy: 2.135 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: 10, replica: 2 ===================================== Write number: 70 Temperature: 1.350000 Total energy: -244.932186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.932186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.932186 (E_RNA) where: Base-Base interactions energy: -116.530 where: short stacking energy: -74.117 Base-Backbone interact. energy: -0.460 local terms energy: -127.942066 where: bonds (distance) C4'-P energy: -45.312 bonds (distance) P-C4' energy: -35.099 flat angles C4'-P-C4' energy: -26.192 flat angles P-C4'-P energy: -22.887 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: 8 ===================================== Write number: 71 Temperature: 0.900000 Total energy: -766.864023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.864023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.864023 (E_RNA) where: Base-Base interactions energy: -533.278 where: short stacking energy: -242.806 Base-Backbone interact. energy: -0.365 local terms energy: -233.220742 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -49.593 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -33.162 tors. eta vs tors. theta energy: -66.499 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: 2, replica: 7 ===================================== Write number: 71 Temperature: 0.950000 Total energy: -712.261097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.261097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.261097 (E_RNA) where: Base-Base interactions energy: -470.106 where: short stacking energy: -207.597 Base-Backbone interact. energy: -0.471 local terms energy: -241.683747 where: bonds (distance) C4'-P energy: -51.908 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -48.359 flat angles P-C4'-P energy: -30.980 tors. eta vs tors. theta energy: -62.557 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: 9 ===================================== Write number: 71 Temperature: 1.000000 Total energy: -717.397877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.397877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.397877 (E_RNA) where: Base-Base interactions energy: -473.765 where: short stacking energy: -207.655 Base-Backbone interact. energy: -0.210 local terms energy: -243.422702 where: bonds (distance) C4'-P energy: -42.478 bonds (distance) P-C4' energy: -50.322 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -35.448 tors. eta vs tors. theta energy: -61.670 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: 4, replica: 4 ===================================== Write number: 71 Temperature: 1.050000 Total energy: -680.900950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.900950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.900950 (E_RNA) where: Base-Base interactions energy: -458.337 where: short stacking energy: -182.862 Base-Backbone interact. energy: -1.480 local terms energy: -221.084343 where: bonds (distance) C4'-P energy: -47.295 bonds (distance) P-C4' energy: -42.017 flat angles C4'-P-C4' energy: -50.244 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -48.612 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: 5, replica: 10 ===================================== Write number: 71 Temperature: 1.100000 Total energy: -630.144592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.144592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.144592 (E_RNA) where: Base-Base interactions energy: -425.175 where: short stacking energy: -183.543 Base-Backbone interact. energy: -0.902 local terms energy: -204.066830 where: bonds (distance) C4'-P energy: -34.283 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -31.553 tors. eta vs tors. theta energy: -52.438 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: 6, replica: 3 ===================================== Write number: 71 Temperature: 1.150000 Total energy: -536.421252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.421252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.421252 (E_RNA) where: Base-Base interactions energy: -339.693 where: short stacking energy: -162.168 Base-Backbone interact. energy: -0.205 local terms energy: -196.522977 where: bonds (distance) C4'-P energy: -39.091 bonds (distance) P-C4' energy: -46.761 flat angles C4'-P-C4' energy: -52.345 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -36.931 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: 5 ===================================== Write number: 71 Temperature: 1.200000 Total energy: -485.613850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.613850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.613850 (E_RNA) where: Base-Base interactions energy: -320.202 where: short stacking energy: -146.869 Base-Backbone interact. energy: -1.195 local terms energy: -164.217084 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -41.969 flat angles C4'-P-C4' energy: -39.594 flat angles P-C4'-P energy: -14.996 tors. eta vs tors. theta energy: -29.590 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: 1 ===================================== Write number: 71 Temperature: 1.250000 Total energy: -467.906034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.906034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.906034 (E_RNA) where: Base-Base interactions energy: -296.661 where: short stacking energy: -150.100 Base-Backbone interact. energy: -0.494 local terms energy: -170.751486 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -31.219 flat angles C4'-P-C4' energy: -40.579 flat angles P-C4'-P energy: -20.824 tors. eta vs tors. theta energy: -45.248 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: 6 ===================================== Write number: 71 Temperature: 1.300000 Total energy: -207.771876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.771876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.771876 (E_RNA) where: Base-Base interactions energy: -56.624 where: short stacking energy: -51.370 Base-Backbone interact. energy: -0.173 local terms energy: -150.974183 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -41.634 flat angles P-C4'-P energy: -19.509 tors. eta vs tors. theta energy: 3.480 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: 2 ===================================== Write number: 71 Temperature: 1.350000 Total energy: -253.274787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.274787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.274787 (E_RNA) where: Base-Base interactions energy: -110.678 where: short stacking energy: -74.353 Base-Backbone interact. energy: -0.694 local terms energy: -141.902730 where: bonds (distance) C4'-P energy: -42.957 bonds (distance) P-C4' energy: -39.320 flat angles C4'-P-C4' energy: -38.259 flat angles P-C4'-P energy: -21.167 tors. eta vs tors. theta energy: -0.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 72 Temperature: 0.900000 Total energy: -788.129206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.129206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.129206 (E_RNA) where: Base-Base interactions energy: -535.585 where: short stacking energy: -246.630 Base-Backbone interact. energy: -0.786 local terms energy: -251.757942 where: bonds (distance) C4'-P energy: -43.159 bonds (distance) P-C4' energy: -45.842 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -39.673 tors. eta vs tors. theta energy: -71.630 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: 7 ===================================== Write number: 72 Temperature: 0.950000 Total energy: -711.001007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.001007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.001007 (E_RNA) where: Base-Base interactions energy: -479.599 where: short stacking energy: -214.081 Base-Backbone interact. energy: -1.102 local terms energy: -230.300259 where: bonds (distance) C4'-P energy: -44.174 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -49.845 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -61.197 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: 9 ===================================== Write number: 72 Temperature: 1.000000 Total energy: -705.307701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.307701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.307701 (E_RNA) where: Base-Base interactions energy: -469.903 where: short stacking energy: -225.201 Base-Backbone interact. energy: -0.580 local terms energy: -234.824628 where: bonds (distance) C4'-P energy: -42.037 bonds (distance) P-C4' energy: -50.236 flat angles C4'-P-C4' energy: -48.938 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -59.112 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: 4, replica: 4 ===================================== Write number: 72 Temperature: 1.050000 Total energy: -638.789143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.789143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.789143 (E_RNA) where: Base-Base interactions energy: -425.057 where: short stacking energy: -196.537 Base-Backbone interact. energy: 0.807 local terms energy: -214.539308 where: bonds (distance) C4'-P energy: -48.319 bonds (distance) P-C4' energy: -35.244 flat angles C4'-P-C4' energy: -40.925 flat angles P-C4'-P energy: -34.422 tors. eta vs tors. theta energy: -55.629 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: 5, replica: 3 ===================================== Write number: 72 Temperature: 1.100000 Total energy: -566.200183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.200183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.200183 (E_RNA) where: Base-Base interactions energy: -348.000 where: short stacking energy: -176.523 Base-Backbone interact. energy: 1.304 local terms energy: -219.504585 where: bonds (distance) C4'-P energy: -39.931 bonds (distance) P-C4' energy: -49.129 flat angles C4'-P-C4' energy: -48.302 flat angles P-C4'-P energy: -37.658 tors. eta vs tors. theta energy: -44.486 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: 6, replica: 10 ===================================== Write number: 72 Temperature: 1.150000 Total energy: -581.190843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.190843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.190843 (E_RNA) where: Base-Base interactions energy: -395.537 where: short stacking energy: -166.837 Base-Backbone interact. energy: -1.957 local terms energy: -183.697484 where: bonds (distance) C4'-P energy: -41.104 bonds (distance) P-C4' energy: -35.703 flat angles C4'-P-C4' energy: -39.159 flat angles P-C4'-P energy: -22.428 tors. eta vs tors. theta energy: -45.303 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: 1 ===================================== Write number: 72 Temperature: 1.200000 Total energy: -462.081249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.081249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.081249 (E_RNA) where: Base-Base interactions energy: -281.500 where: short stacking energy: -136.707 Base-Backbone interact. energy: 1.662 local terms energy: -182.243014 where: bonds (distance) C4'-P energy: -36.675 bonds (distance) P-C4' energy: -41.501 flat angles C4'-P-C4' energy: -45.045 flat angles P-C4'-P energy: -26.482 tors. eta vs tors. theta energy: -32.540 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: 8, replica: 5 ===================================== Write number: 72 Temperature: 1.250000 Total energy: -444.518817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -444.518817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -444.518817 (E_RNA) where: Base-Base interactions energy: -272.531 where: short stacking energy: -125.435 Base-Backbone interact. energy: 0.382 local terms energy: -172.370412 where: bonds (distance) C4'-P energy: -38.591 bonds (distance) P-C4' energy: -51.476 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -19.780 tors. eta vs tors. theta energy: -24.023 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: 2 ===================================== Write number: 72 Temperature: 1.300000 Total energy: -269.590481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.590481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.590481 (E_RNA) where: Base-Base interactions energy: -122.844 where: short stacking energy: -82.593 Base-Backbone interact. energy: 0.488 local terms energy: -147.234227 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -40.652 flat angles P-C4'-P energy: -23.555 tors. eta vs tors. theta energy: -4.689 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 72 Temperature: 1.350000 Total energy: -206.229455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.229455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.229455 (E_RNA) where: Base-Base interactions energy: -81.382 where: short stacking energy: -55.749 Base-Backbone interact. energy: -0.044 local terms energy: -124.803860 where: bonds (distance) C4'-P energy: -43.840 bonds (distance) P-C4' energy: -39.687 flat angles C4'-P-C4' energy: -25.435 flat angles P-C4'-P energy: -14.316 tors. eta vs tors. theta energy: -1.526 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: 1, replica: 8 ===================================== Write number: 73 Temperature: 0.900000 Total energy: -784.138454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.138454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.138454 (E_RNA) where: Base-Base interactions energy: -532.016 where: short stacking energy: -245.943 Base-Backbone interact. energy: -0.217 local terms energy: -251.905096 where: bonds (distance) C4'-P energy: -39.800 bonds (distance) P-C4' energy: -47.417 flat angles C4'-P-C4' energy: -50.838 flat angles P-C4'-P energy: -38.249 tors. eta vs tors. theta energy: -75.601 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: 2, replica: 7 ===================================== Write number: 73 Temperature: 0.950000 Total energy: -722.273432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.273432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.273432 (E_RNA) where: Base-Base interactions energy: -487.038 where: short stacking energy: -226.936 Base-Backbone interact. energy: -0.662 local terms energy: -234.573492 where: bonds (distance) C4'-P energy: -40.174 bonds (distance) P-C4' energy: -49.576 flat angles C4'-P-C4' energy: -48.942 flat angles P-C4'-P energy: -34.791 tors. eta vs tors. theta energy: -61.091 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: 9 ===================================== Write number: 73 Temperature: 1.000000 Total energy: -687.371445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.371445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.371445 (E_RNA) where: Base-Base interactions energy: -472.845 where: short stacking energy: -201.055 Base-Backbone interact. energy: 0.036 local terms energy: -214.561922 where: bonds (distance) C4'-P energy: -41.851 bonds (distance) P-C4' energy: -43.841 flat angles C4'-P-C4' energy: -41.285 flat angles P-C4'-P energy: -32.032 tors. eta vs tors. theta energy: -55.552 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: 73 Temperature: 1.050000 Total energy: -611.204205 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.204205 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.204205 (E_RNA) where: Base-Base interactions energy: -415.680 where: short stacking energy: -184.862 Base-Backbone interact. energy: -1.264 local terms energy: -194.260657 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -31.274 flat angles C4'-P-C4' energy: -43.131 flat angles P-C4'-P energy: -28.731 tors. eta vs tors. theta energy: -44.636 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: 5, replica: 3 ===================================== Write number: 73 Temperature: 1.100000 Total energy: -569.403979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.403979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.403979 (E_RNA) where: Base-Base interactions energy: -365.702 where: short stacking energy: -173.804 Base-Backbone interact. energy: -0.999 local terms energy: -202.703773 where: bonds (distance) C4'-P energy: -31.326 bonds (distance) P-C4' energy: -45.524 flat angles C4'-P-C4' energy: -45.755 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -47.445 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: 10 ===================================== Write number: 73 Temperature: 1.150000 Total energy: -662.784605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.784605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.784605 (E_RNA) where: Base-Base interactions energy: -460.609 where: short stacking energy: -194.073 Base-Backbone interact. energy: -2.008 local terms energy: -200.166817 where: bonds (distance) C4'-P energy: -27.701 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -47.737 flat angles P-C4'-P energy: -29.170 tors. eta vs tors. theta energy: -56.307 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: 7, replica: 1 ===================================== Write number: 73 Temperature: 1.200000 Total energy: -540.350191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.350191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.350191 (E_RNA) where: Base-Base interactions energy: -348.375 where: short stacking energy: -160.038 Base-Backbone interact. energy: -0.627 local terms energy: -191.347919 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -39.526 flat angles P-C4'-P energy: -29.422 tors. eta vs tors. theta energy: -49.087 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: 5 ===================================== Write number: 73 Temperature: 1.250000 Total energy: -472.921624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.921624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.921624 (E_RNA) where: Base-Base interactions energy: -298.073 where: short stacking energy: -145.727 Base-Backbone interact. energy: 2.345 local terms energy: -177.192857 where: bonds (distance) C4'-P energy: -32.921 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -41.506 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -29.849 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 73 Temperature: 1.300000 Total energy: -225.668297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.668297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.668297 (E_RNA) where: Base-Base interactions energy: -90.695 where: short stacking energy: -61.811 Base-Backbone interact. energy: -0.301 local terms energy: -134.672905 where: bonds (distance) C4'-P energy: -38.901 bonds (distance) P-C4' energy: -38.134 flat angles C4'-P-C4' energy: -37.516 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: 2.293 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: 6 ===================================== Write number: 73 Temperature: 1.350000 Total energy: -197.316861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.316861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.316861 (E_RNA) where: Base-Base interactions energy: -72.120 where: short stacking energy: -65.177 Base-Backbone interact. energy: -0.338 local terms energy: -124.858341 where: bonds (distance) C4'-P energy: -36.748 bonds (distance) P-C4' energy: -30.228 flat angles C4'-P-C4' energy: -34.764 flat angles P-C4'-P energy: -17.666 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: 8 ===================================== Write number: 74 Temperature: 0.900000 Total energy: -779.827795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.827795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.827795 (E_RNA) where: Base-Base interactions energy: -526.653 where: short stacking energy: -246.862 Base-Backbone interact. energy: -0.120 local terms energy: -253.055156 where: bonds (distance) C4'-P energy: -40.518 bonds (distance) P-C4' energy: -50.271 flat angles C4'-P-C4' energy: -51.512 flat angles P-C4'-P energy: -36.765 tors. eta vs tors. theta energy: -73.989 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: 2, replica: 7 ===================================== Write number: 74 Temperature: 0.950000 Total energy: -725.031715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.031715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.031715 (E_RNA) where: Base-Base interactions energy: -479.600 where: short stacking energy: -219.881 Base-Backbone interact. energy: -1.029 local terms energy: -244.402700 where: bonds (distance) C4'-P energy: -43.411 bonds (distance) P-C4' energy: -50.740 flat angles C4'-P-C4' energy: -49.138 flat angles P-C4'-P energy: -34.742 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: 3, replica: 4 ===================================== Write number: 74 Temperature: 1.000000 Total energy: -651.452947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.452947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.452947 (E_RNA) where: Base-Base interactions energy: -430.784 where: short stacking energy: -198.902 Base-Backbone interact. energy: -0.735 local terms energy: -219.933312 where: bonds (distance) C4'-P energy: -46.049 bonds (distance) P-C4' energy: -43.145 flat angles C4'-P-C4' energy: -47.652 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -60.198 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: 9 ===================================== Write number: 74 Temperature: 1.050000 Total energy: -692.823156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.823156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.823156 (E_RNA) where: Base-Base interactions energy: -483.302 where: short stacking energy: -192.852 Base-Backbone interact. energy: -0.029 local terms energy: -209.491805 where: bonds (distance) C4'-P energy: -38.402 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -44.816 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -55.121 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: 10 ===================================== Write number: 74 Temperature: 1.100000 Total energy: -663.055387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.055387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.055387 (E_RNA) where: Base-Base interactions energy: -457.475 where: short stacking energy: -168.410 Base-Backbone interact. energy: -0.525 local terms energy: -205.055311 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -43.060 flat angles P-C4'-P energy: -21.410 tors. eta vs tors. theta energy: -56.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 74 Temperature: 1.150000 Total energy: -548.344636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.344636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.344636 (E_RNA) where: Base-Base interactions energy: -348.800 where: short stacking energy: -172.359 Base-Backbone interact. energy: 2.431 local terms energy: -201.974857 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -47.619 flat angles P-C4'-P energy: -21.458 tors. eta vs tors. theta energy: -47.581 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: 74 Temperature: 1.200000 Total energy: -487.234648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.234648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.234648 (E_RNA) where: Base-Base interactions energy: -314.184 where: short stacking energy: -135.822 Base-Backbone interact. energy: -0.884 local terms energy: -172.167035 where: bonds (distance) C4'-P energy: -39.162 bonds (distance) P-C4' energy: -43.839 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -27.885 tors. eta vs tors. theta energy: -19.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 74 Temperature: 1.250000 Total energy: -534.428773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.428773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.428773 (E_RNA) where: Base-Base interactions energy: -329.090 where: short stacking energy: -159.887 Base-Backbone interact. energy: 1.779 local terms energy: -207.117864 where: bonds (distance) C4'-P energy: -44.894 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -42.692 flat angles P-C4'-P energy: -35.384 tors. eta vs tors. theta energy: -47.431 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: 6 ===================================== Write number: 74 Temperature: 1.300000 Total energy: -223.960821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.960821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.960821 (E_RNA) where: Base-Base interactions energy: -80.632 where: short stacking energy: -64.317 Base-Backbone interact. energy: -0.232 local terms energy: -143.096811 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -41.209 flat angles C4'-P-C4' energy: -27.242 flat angles P-C4'-P energy: -28.830 tors. eta vs tors. theta energy: -0.992 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: 2 ===================================== Write number: 74 Temperature: 1.350000 Total energy: -196.844683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.844683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.844683 (E_RNA) where: Base-Base interactions energy: -71.663 where: short stacking energy: -47.269 Base-Backbone interact. energy: -1.326 local terms energy: -123.856415 where: bonds (distance) C4'-P energy: -36.476 bonds (distance) P-C4' energy: -35.064 flat angles C4'-P-C4' energy: -40.795 flat angles P-C4'-P energy: -20.148 tors. eta vs tors. theta energy: 8.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 75 Temperature: 0.900000 Total energy: -788.941002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.941002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.941002 (E_RNA) where: Base-Base interactions energy: -530.400 where: short stacking energy: -249.971 Base-Backbone interact. energy: -0.306 local terms energy: -258.235285 where: bonds (distance) C4'-P energy: -40.799 bonds (distance) P-C4' energy: -50.965 flat angles C4'-P-C4' energy: -51.890 flat angles P-C4'-P energy: -37.408 tors. eta vs tors. theta energy: -77.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 75 Temperature: 0.950000 Total energy: -708.164487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.164487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.164487 (E_RNA) where: Base-Base interactions energy: -472.238 where: short stacking energy: -209.914 Base-Backbone interact. energy: -0.384 local terms energy: -235.543026 where: bonds (distance) C4'-P energy: -41.504 bonds (distance) P-C4' energy: -43.483 flat angles C4'-P-C4' energy: -51.195 flat angles P-C4'-P energy: -37.698 tors. eta vs tors. theta energy: -61.663 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: 3, replica: 4 ===================================== Write number: 75 Temperature: 1.000000 Total energy: -663.065578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.065578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.065578 (E_RNA) where: Base-Base interactions energy: -436.664 where: short stacking energy: -211.143 Base-Backbone interact. energy: 1.533 local terms energy: -227.934816 where: bonds (distance) C4'-P energy: -42.730 bonds (distance) P-C4' energy: -43.423 flat angles C4'-P-C4' energy: -47.148 flat angles P-C4'-P energy: -29.368 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: 4, replica: 9 ===================================== Write number: 75 Temperature: 1.050000 Total energy: -668.843164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.843164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.843164 (E_RNA) where: Base-Base interactions energy: -448.730 where: short stacking energy: -180.910 Base-Backbone interact. energy: 0.899 local terms energy: -221.012996 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -45.507 flat angles P-C4'-P energy: -33.898 tors. eta vs tors. theta energy: -51.921 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: 5, replica: 10 ===================================== Write number: 75 Temperature: 1.100000 Total energy: -617.730737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.730737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.730737 (E_RNA) where: Base-Base interactions energy: -407.698 where: short stacking energy: -169.440 Base-Backbone interact. energy: -1.021 local terms energy: -209.012139 where: bonds (distance) C4'-P energy: -40.286 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -40.053 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: 6, replica: 5 ===================================== Write number: 75 Temperature: 1.150000 Total energy: -495.350854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.350854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.350854 (E_RNA) where: Base-Base interactions energy: -307.981 where: short stacking energy: -139.545 Base-Backbone interact. energy: -0.307 local terms energy: -187.062597 where: bonds (distance) C4'-P energy: -39.863 bonds (distance) P-C4' energy: -43.212 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -25.366 tors. eta vs tors. theta energy: -35.812 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 75 Temperature: 1.200000 Total energy: -474.421002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.421002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.421002 (E_RNA) where: Base-Base interactions energy: -294.289 where: short stacking energy: -146.012 Base-Backbone interact. energy: -0.164 local terms energy: -179.967738 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -40.372 flat angles C4'-P-C4' energy: -38.151 flat angles P-C4'-P energy: -36.837 tors. eta vs tors. theta energy: -30.980 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: 8, replica: 1 ===================================== Write number: 75 Temperature: 1.250000 Total energy: -521.103846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.103846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.103846 (E_RNA) where: Base-Base interactions energy: -322.914 where: short stacking energy: -153.324 Base-Backbone interact. energy: -0.172 local terms energy: -198.018187 where: bonds (distance) C4'-P energy: -36.052 bonds (distance) P-C4' energy: -41.036 flat angles C4'-P-C4' energy: -45.687 flat angles P-C4'-P energy: -34.626 tors. eta vs tors. theta energy: -40.617 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: 9, replica: 6 ===================================== Write number: 75 Temperature: 1.300000 Total energy: -218.012115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.012115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.012115 (E_RNA) where: Base-Base interactions energy: -81.617 where: short stacking energy: -68.402 Base-Backbone interact. energy: 1.689 local terms energy: -138.083394 where: bonds (distance) C4'-P energy: -33.149 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -35.791 flat angles P-C4'-P energy: -23.628 tors. eta vs tors. theta energy: -3.959 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: 10, replica: 2 ===================================== Write number: 75 Temperature: 1.350000 Total energy: -216.655759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.655759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.655759 (E_RNA) where: Base-Base interactions energy: -97.803 where: short stacking energy: -68.667 Base-Backbone interact. energy: 1.793 local terms energy: -120.645524 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -36.436 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -10.221 tors. eta vs tors. theta energy: 1.543 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: 1, replica: 8 ===================================== Write number: 76 Temperature: 0.900000 Total energy: -774.463157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.463157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.463157 (E_RNA) where: Base-Base interactions energy: -515.880 where: short stacking energy: -233.922 Base-Backbone interact. energy: -0.584 local terms energy: -257.999004 where: bonds (distance) C4'-P energy: -47.766 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -54.521 flat angles P-C4'-P energy: -33.768 tors. eta vs tors. theta energy: -72.614 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: 2, replica: 7 ===================================== Write number: 76 Temperature: 0.950000 Total energy: -737.721657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.721657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.721657 (E_RNA) where: Base-Base interactions energy: -505.671 where: short stacking energy: -238.235 Base-Backbone interact. energy: 0.744 local terms energy: -232.794241 where: bonds (distance) C4'-P energy: -48.240 bonds (distance) P-C4' energy: -39.945 flat angles C4'-P-C4' energy: -51.580 flat angles P-C4'-P energy: -29.131 tors. eta vs tors. theta energy: -63.898 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: 9 ===================================== Write number: 76 Temperature: 1.000000 Total energy: -706.715139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.715139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.715139 (E_RNA) where: Base-Base interactions energy: -466.436 where: short stacking energy: -198.547 Base-Backbone interact. energy: 0.162 local terms energy: -240.441554 where: bonds (distance) C4'-P energy: -47.346 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -37.438 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: 4, replica: 4 ===================================== Write number: 76 Temperature: 1.050000 Total energy: -672.028060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.028060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.028060 (E_RNA) where: Base-Base interactions energy: -433.937 where: short stacking energy: -200.567 Base-Backbone interact. energy: 0.598 local terms energy: -238.689239 where: bonds (distance) C4'-P energy: -47.167 bonds (distance) P-C4' energy: -46.822 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -35.589 tors. eta vs tors. theta energy: -57.163 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: 76 Temperature: 1.100000 Total energy: -644.476206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.476206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.476206 (E_RNA) where: Base-Base interactions energy: -435.864 where: short stacking energy: -176.354 Base-Backbone interact. energy: -0.133 local terms energy: -208.479416 where: bonds (distance) C4'-P energy: -42.702 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -39.580 flat angles P-C4'-P energy: -26.773 tors. eta vs tors. theta energy: -55.451 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: 6, replica: 5 ===================================== Write number: 76 Temperature: 1.150000 Total energy: -502.681817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.681817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.681817 (E_RNA) where: Base-Base interactions energy: -326.064 where: short stacking energy: -151.927 Base-Backbone interact. energy: 1.845 local terms energy: -178.463036 where: bonds (distance) C4'-P energy: -44.357 bonds (distance) P-C4' energy: -36.412 flat angles C4'-P-C4' energy: -40.902 flat angles P-C4'-P energy: -24.147 tors. eta vs tors. theta energy: -32.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 76 Temperature: 1.200000 Total energy: -515.544620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.544620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.544620 (E_RNA) where: Base-Base interactions energy: -334.750 where: short stacking energy: -150.972 Base-Backbone interact. energy: -0.918 local terms energy: -179.876821 where: bonds (distance) C4'-P energy: -28.838 bonds (distance) P-C4' energy: -49.590 flat angles C4'-P-C4' energy: -43.002 flat angles P-C4'-P energy: -23.792 tors. eta vs tors. theta energy: -34.655 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: 3 ===================================== Write number: 76 Temperature: 1.250000 Total energy: -477.822759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.822759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.822759 (E_RNA) where: Base-Base interactions energy: -300.601 where: short stacking energy: -147.109 Base-Backbone interact. energy: -0.527 local terms energy: -176.694638 where: bonds (distance) C4'-P energy: -35.295 bonds (distance) P-C4' energy: -36.074 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: -33.598 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: 9, replica: 2 ===================================== Write number: 76 Temperature: 1.300000 Total energy: -222.351563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.351563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.351563 (E_RNA) where: Base-Base interactions energy: -84.237 where: short stacking energy: -74.448 Base-Backbone interact. energy: -0.515 local terms energy: -137.599555 where: bonds (distance) C4'-P energy: -41.303 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -30.195 flat angles P-C4'-P energy: -32.286 tors. eta vs tors. theta energy: 3.227 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 76 Temperature: 1.350000 Total energy: -199.377489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.377489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.377489 (E_RNA) where: Base-Base interactions energy: -76.390 where: short stacking energy: -68.225 Base-Backbone interact. energy: 2.145 local terms energy: -125.133110 where: bonds (distance) C4'-P energy: -42.285 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -38.168 flat angles P-C4'-P energy: -11.927 tors. eta vs tors. theta energy: 10.330 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: 8 ===================================== Write number: 77 Temperature: 0.900000 Total energy: -787.131723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.131723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.131723 (E_RNA) where: Base-Base interactions energy: -533.609 where: short stacking energy: -230.929 Base-Backbone interact. energy: -1.491 local terms energy: -252.031391 where: bonds (distance) C4'-P energy: -50.294 bonds (distance) P-C4' energy: -45.447 flat angles C4'-P-C4' energy: -54.467 flat angles P-C4'-P energy: -35.749 tors. eta vs tors. theta energy: -66.074 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: 9 ===================================== Write number: 77 Temperature: 0.950000 Total energy: -712.508688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.508688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.508688 (E_RNA) where: Base-Base interactions energy: -472.870 where: short stacking energy: -197.167 Base-Backbone interact. energy: -0.847 local terms energy: -238.791051 where: bonds (distance) C4'-P energy: -43.617 bonds (distance) P-C4' energy: -51.094 flat angles C4'-P-C4' energy: -51.928 flat angles P-C4'-P energy: -35.711 tors. eta vs tors. theta energy: -56.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 77 Temperature: 1.000000 Total energy: -720.730276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.730276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.730276 (E_RNA) where: Base-Base interactions energy: -488.504 where: short stacking energy: -219.211 Base-Backbone interact. energy: -1.141 local terms energy: -231.084807 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -49.243 flat angles C4'-P-C4' energy: -49.467 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -59.285 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: 4 ===================================== Write number: 77 Temperature: 1.050000 Total energy: -663.908688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.908688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.908688 (E_RNA) where: Base-Base interactions energy: -453.700 where: short stacking energy: -196.167 Base-Backbone interact. energy: -1.040 local terms energy: -209.168604 where: bonds (distance) C4'-P energy: -39.944 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -32.920 tors. eta vs tors. theta energy: -53.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 77 Temperature: 1.100000 Total energy: -650.303514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.303514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.303514 (E_RNA) where: Base-Base interactions energy: -429.446 where: short stacking energy: -189.244 Base-Backbone interact. energy: -0.646 local terms energy: -220.212383 where: bonds (distance) C4'-P energy: -45.709 bonds (distance) P-C4' energy: -39.685 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -59.262 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: 1 ===================================== Write number: 77 Temperature: 1.150000 Total energy: -517.756304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.756304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.756304 (E_RNA) where: Base-Base interactions energy: -317.383 where: short stacking energy: -172.499 Base-Backbone interact. energy: -0.234 local terms energy: -200.138582 where: bonds (distance) C4'-P energy: -43.743 bonds (distance) P-C4' energy: -46.301 flat angles C4'-P-C4' energy: -35.221 flat angles P-C4'-P energy: -27.676 tors. eta vs tors. theta energy: -47.198 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: 5 ===================================== Write number: 77 Temperature: 1.200000 Total energy: -477.667542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.667542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.667542 (E_RNA) where: Base-Base interactions energy: -319.004 where: short stacking energy: -150.725 Base-Backbone interact. energy: 4.780 local terms energy: -163.443888 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -30.653 flat angles C4'-P-C4' energy: -47.682 flat angles P-C4'-P energy: -9.698 tors. eta vs tors. theta energy: -29.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 77 Temperature: 1.250000 Total energy: -473.996555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.996555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.996555 (E_RNA) where: Base-Base interactions energy: -292.037 where: short stacking energy: -133.407 Base-Backbone interact. energy: -1.750 local terms energy: -180.210271 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -44.895 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -16.471 tors. eta vs tors. theta energy: -39.787 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: 9, replica: 2 ===================================== Write number: 77 Temperature: 1.300000 Total energy: -226.449089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -226.449089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -226.449089 (E_RNA) where: Base-Base interactions energy: -98.311 where: short stacking energy: -88.379 Base-Backbone interact. energy: -1.056 local terms energy: -127.082920 where: bonds (distance) C4'-P energy: -26.607 bonds (distance) P-C4' energy: -39.683 flat angles C4'-P-C4' energy: -40.713 flat angles P-C4'-P energy: -12.341 tors. eta vs tors. theta energy: -7.739 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: 6 ===================================== Write number: 77 Temperature: 1.350000 Total energy: -218.017683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.017683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.017683 (E_RNA) where: Base-Base interactions energy: -83.545 where: short stacking energy: -80.060 Base-Backbone interact. energy: -1.703 local terms energy: -132.769514 where: bonds (distance) C4'-P energy: -42.011 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -32.972 flat angles P-C4'-P energy: -25.467 tors. eta vs tors. theta energy: 6.792 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: 1, replica: 8 ===================================== Write number: 78 Temperature: 0.900000 Total energy: -765.813103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.813103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.813103 (E_RNA) where: Base-Base interactions energy: -522.005 where: short stacking energy: -252.841 Base-Backbone interact. energy: -0.972 local terms energy: -242.836577 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -42.563 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -33.441 tors. eta vs tors. theta energy: -70.903 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: 9 ===================================== Write number: 78 Temperature: 0.950000 Total energy: -709.283158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.283158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.283158 (E_RNA) where: Base-Base interactions energy: -491.380 where: short stacking energy: -231.050 Base-Backbone interact. energy: 0.369 local terms energy: -218.271692 where: bonds (distance) C4'-P energy: -33.817 bonds (distance) P-C4' energy: -36.132 flat angles C4'-P-C4' energy: -53.515 flat angles P-C4'-P energy: -32.467 tors. eta vs tors. theta energy: -62.341 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: 3, replica: 7 ===================================== Write number: 78 Temperature: 1.000000 Total energy: -720.553436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.553436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.553436 (E_RNA) where: Base-Base interactions energy: -485.317 where: short stacking energy: -233.926 Base-Backbone interact. energy: -0.926 local terms energy: -234.310584 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -40.412 flat angles P-C4'-P energy: -31.585 tors. eta vs tors. theta energy: -70.011 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: 4, replica: 4 ===================================== Write number: 78 Temperature: 1.050000 Total energy: -662.387081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.387081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.387081 (E_RNA) where: Base-Base interactions energy: -456.399 where: short stacking energy: -182.625 Base-Backbone interact. energy: -0.395 local terms energy: -205.593470 where: bonds (distance) C4'-P energy: -45.135 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -42.728 flat angles P-C4'-P energy: -18.784 tors. eta vs tors. theta energy: -53.220 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: 10 ===================================== Write number: 78 Temperature: 1.100000 Total energy: -636.683627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.683627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.683627 (E_RNA) where: Base-Base interactions energy: -429.942 where: short stacking energy: -187.205 Base-Backbone interact. energy: -0.881 local terms energy: -205.860217 where: bonds (distance) C4'-P energy: -40.453 bonds (distance) P-C4' energy: -37.372 flat angles C4'-P-C4' energy: -42.718 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -50.535 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: 6, replica: 1 ===================================== Write number: 78 Temperature: 1.150000 Total energy: -489.028626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.028626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.028626 (E_RNA) where: Base-Base interactions energy: -308.898 where: short stacking energy: -139.837 Base-Backbone interact. energy: 0.334 local terms energy: -180.464747 where: bonds (distance) C4'-P energy: -36.410 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -39.811 flat angles P-C4'-P energy: -25.584 tors. eta vs tors. theta energy: -32.932 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: 3 ===================================== Write number: 78 Temperature: 1.200000 Total energy: -513.459308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.459308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.459308 (E_RNA) where: Base-Base interactions energy: -320.864 where: short stacking energy: -155.464 Base-Backbone interact. energy: -0.868 local terms energy: -191.726668 where: bonds (distance) C4'-P energy: -33.627 bonds (distance) P-C4' energy: -48.558 flat angles C4'-P-C4' energy: -38.374 flat angles P-C4'-P energy: -27.442 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: 8, replica: 5 ===================================== Write number: 78 Temperature: 1.250000 Total energy: -466.742518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.742518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.742518 (E_RNA) where: Base-Base interactions energy: -295.711 where: short stacking energy: -121.430 Base-Backbone interact. energy: -2.152 local terms energy: -168.878889 where: bonds (distance) C4'-P energy: -35.261 bonds (distance) P-C4' energy: -43.237 flat angles C4'-P-C4' energy: -35.449 flat angles P-C4'-P energy: -28.535 tors. eta vs tors. theta energy: -26.395 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: 6 ===================================== Write number: 78 Temperature: 1.300000 Total energy: -211.337336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.337336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.337336 (E_RNA) where: Base-Base interactions energy: -75.847 where: short stacking energy: -37.324 Base-Backbone interact. energy: -1.650 local terms energy: -133.840157 where: bonds (distance) C4'-P energy: -32.660 bonds (distance) P-C4' energy: -47.569 flat angles C4'-P-C4' energy: -35.567 flat angles P-C4'-P energy: -25.238 tors. eta vs tors. theta energy: 7.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 78 Temperature: 1.350000 Total energy: -250.000818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.000818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.000818 (E_RNA) where: Base-Base interactions energy: -132.980 where: short stacking energy: -66.976 Base-Backbone interact. energy: -0.228 local terms energy: -116.792398 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -19.892 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: 2.965 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: 8 ===================================== Write number: 79 Temperature: 0.900000 Total energy: -784.444375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.444375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.444375 (E_RNA) where: Base-Base interactions energy: -527.836 where: short stacking energy: -244.525 Base-Backbone interact. energy: -0.219 local terms energy: -256.389429 where: bonds (distance) C4'-P energy: -45.302 bonds (distance) P-C4' energy: -46.444 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -38.559 tors. eta vs tors. theta energy: -76.925 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 79 Temperature: 0.950000 Total energy: -730.551129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.551129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.551129 (E_RNA) where: Base-Base interactions energy: -490.119 where: short stacking energy: -221.264 Base-Backbone interact. energy: 1.170 local terms energy: -241.601654 where: bonds (distance) C4'-P energy: -38.537 bonds (distance) P-C4' energy: -46.703 flat angles C4'-P-C4' energy: -51.410 flat angles P-C4'-P energy: -39.286 tors. eta vs tors. theta energy: -65.667 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: 3, replica: 9 ===================================== Write number: 79 Temperature: 1.000000 Total energy: -712.734324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.734324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.734324 (E_RNA) where: Base-Base interactions energy: -475.012 where: short stacking energy: -202.528 Base-Backbone interact. energy: -0.678 local terms energy: -237.044486 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -42.602 flat angles C4'-P-C4' energy: -49.361 flat angles P-C4'-P energy: -38.535 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: 10 ===================================== Write number: 79 Temperature: 1.050000 Total energy: -638.545754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.545754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.545754 (E_RNA) where: Base-Base interactions energy: -418.379 where: short stacking energy: -174.188 Base-Backbone interact. energy: -3.269 local terms energy: -216.897865 where: bonds (distance) C4'-P energy: -52.108 bonds (distance) P-C4' energy: -36.433 flat angles C4'-P-C4' energy: -42.734 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -53.229 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: 4 ===================================== Write number: 79 Temperature: 1.100000 Total energy: -603.447080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.447080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.447080 (E_RNA) where: Base-Base interactions energy: -392.755 where: short stacking energy: -163.175 Base-Backbone interact. energy: 0.186 local terms energy: -210.878711 where: bonds (distance) C4'-P energy: -39.595 bonds (distance) P-C4' energy: -39.573 flat angles C4'-P-C4' energy: -38.589 flat angles P-C4'-P energy: -40.030 tors. eta vs tors. theta energy: -53.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 79 Temperature: 1.150000 Total energy: -496.949613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.949613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.949613 (E_RNA) where: Base-Base interactions energy: -312.738 where: short stacking energy: -150.425 Base-Backbone interact. energy: -0.227 local terms energy: -183.984805 where: bonds (distance) C4'-P energy: -30.884 bonds (distance) P-C4' energy: -39.260 flat angles C4'-P-C4' energy: -44.268 flat angles P-C4'-P energy: -35.072 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: 7, replica: 3 ===================================== Write number: 79 Temperature: 1.200000 Total energy: -553.949462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -553.949462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -553.949462 (E_RNA) where: Base-Base interactions energy: -371.999 where: short stacking energy: -168.332 Base-Backbone interact. energy: -0.486 local terms energy: -181.464388 where: bonds (distance) C4'-P energy: -44.743 bonds (distance) P-C4' energy: -38.947 flat angles C4'-P-C4' energy: -32.896 flat angles P-C4'-P energy: -24.422 tors. eta vs tors. theta energy: -40.456 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 79 Temperature: 1.250000 Total energy: -288.458715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.458715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.458715 (E_RNA) where: Base-Base interactions energy: -135.289 where: short stacking energy: -81.397 Base-Backbone interact. energy: -0.190 local terms energy: -152.979706 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -42.251 flat angles C4'-P-C4' energy: -26.550 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -8.881 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: 9, replica: 5 ===================================== Write number: 79 Temperature: 1.300000 Total energy: -431.131901 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.131901 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.131901 (E_RNA) where: Base-Base interactions energy: -278.197 where: short stacking energy: -111.115 Base-Backbone interact. energy: -0.832 local terms energy: -152.102050 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -34.367 flat angles C4'-P-C4' energy: -42.107 flat angles P-C4'-P energy: -16.754 tors. eta vs tors. theta energy: -21.863 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: 10, replica: 2 ===================================== Write number: 79 Temperature: 1.350000 Total energy: -238.948353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.948353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.948353 (E_RNA) where: Base-Base interactions energy: -128.765 where: short stacking energy: -77.494 Base-Backbone interact. energy: -0.157 local terms energy: -110.026289 where: bonds (distance) C4'-P energy: -21.933 bonds (distance) P-C4' energy: -37.779 flat angles C4'-P-C4' energy: -33.202 flat angles P-C4'-P energy: -13.767 tors. eta vs tors. theta energy: -3.346 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: 8 ===================================== Write number: 80 Temperature: 0.900000 Total energy: -769.037660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.037660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.037660 (E_RNA) where: Base-Base interactions energy: -520.517 where: short stacking energy: -239.261 Base-Backbone interact. energy: -0.285 local terms energy: -248.236203 where: bonds (distance) C4'-P energy: -50.350 bonds (distance) P-C4' energy: -42.822 flat angles C4'-P-C4' energy: -50.621 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -70.165 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: 2, replica: 7 ===================================== Write number: 80 Temperature: 0.950000 Total energy: -746.878296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.878296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.878296 (E_RNA) where: Base-Base interactions energy: -513.925 where: short stacking energy: -227.399 Base-Backbone interact. energy: -0.561 local terms energy: -232.392413 where: bonds (distance) C4'-P energy: -39.093 bonds (distance) P-C4' energy: -43.495 flat angles C4'-P-C4' energy: -52.682 flat angles P-C4'-P energy: -30.269 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: 3, replica: 9 ===================================== Write number: 80 Temperature: 1.000000 Total energy: -684.215829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.215829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.215829 (E_RNA) where: Base-Base interactions energy: -464.305 where: short stacking energy: -188.058 Base-Backbone interact. energy: -1.743 local terms energy: -218.167890 where: bonds (distance) C4'-P energy: -47.669 bonds (distance) P-C4' energy: -40.570 flat angles C4'-P-C4' energy: -42.357 flat angles P-C4'-P energy: -28.699 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: 4, replica: 10 ===================================== Write number: 80 Temperature: 1.050000 Total energy: -672.287871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.287871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.287871 (E_RNA) where: Base-Base interactions energy: -453.912 where: short stacking energy: -186.073 Base-Backbone interact. energy: -2.038 local terms energy: -216.337275 where: bonds (distance) C4'-P energy: -45.151 bonds (distance) P-C4' energy: -40.941 flat angles C4'-P-C4' energy: -44.422 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -60.975 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 80 Temperature: 1.100000 Total energy: -621.831107 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.831107 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.831107 (E_RNA) where: Base-Base interactions energy: -403.693 where: short stacking energy: -180.208 Base-Backbone interact. energy: -0.178 local terms energy: -217.959929 where: bonds (distance) C4'-P energy: -45.794 bonds (distance) P-C4' energy: -40.448 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -31.374 tors. eta vs tors. theta energy: -54.523 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: 6, replica: 1 ===================================== Write number: 80 Temperature: 1.150000 Total energy: -502.061816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.061816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.061816 (E_RNA) where: Base-Base interactions energy: -319.307 where: short stacking energy: -146.386 Base-Backbone interact. energy: 0.260 local terms energy: -183.014966 where: bonds (distance) C4'-P energy: -37.696 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -41.505 flat angles P-C4'-P energy: -27.602 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: 7, replica: 3 ===================================== Write number: 80 Temperature: 1.200000 Total energy: -549.685237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.685237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.685237 (E_RNA) where: Base-Base interactions energy: -353.522 where: short stacking energy: -158.991 Base-Backbone interact. energy: 1.797 local terms energy: -197.960272 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -46.212 flat angles C4'-P-C4' energy: -30.633 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -49.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 80 Temperature: 1.250000 Total energy: -301.463835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.463835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.463835 (E_RNA) where: Base-Base interactions energy: -145.573 where: short stacking energy: -101.208 Base-Backbone interact. energy: 2.093 local terms energy: -157.983814 where: bonds (distance) C4'-P energy: -40.473 bonds (distance) P-C4' energy: -42.537 flat angles C4'-P-C4' energy: -32.912 flat angles P-C4'-P energy: -23.379 tors. eta vs tors. theta energy: -18.682 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: 5 ===================================== Write number: 80 Temperature: 1.300000 Total energy: -424.713446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.713446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.713446 (E_RNA) where: Base-Base interactions energy: -278.109 where: short stacking energy: -124.953 Base-Backbone interact. energy: -0.963 local terms energy: -145.641274 where: bonds (distance) C4'-P energy: -29.417 bonds (distance) P-C4' energy: -37.139 flat angles C4'-P-C4' energy: -33.394 flat angles P-C4'-P energy: -15.077 tors. eta vs tors. theta energy: -30.614 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: 10, replica: 2 ===================================== Write number: 80 Temperature: 1.350000 Total energy: -201.107601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.107601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.107601 (E_RNA) where: Base-Base interactions energy: -59.726 where: short stacking energy: -47.684 Base-Backbone interact. energy: -0.596 local terms energy: -140.786057 where: bonds (distance) C4'-P energy: -35.643 bonds (distance) P-C4' energy: -41.289 flat angles C4'-P-C4' energy: -43.816 flat angles P-C4'-P energy: -22.182 tors. eta vs tors. theta energy: 2.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 81 Temperature: 0.900000 Total energy: -766.731753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.731753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.731753 (E_RNA) where: Base-Base interactions energy: -526.909 where: short stacking energy: -235.720 Base-Backbone interact. energy: 1.988 local terms energy: -241.810604 where: bonds (distance) C4'-P energy: -44.663 bonds (distance) P-C4' energy: -44.206 flat angles C4'-P-C4' energy: -50.068 flat angles P-C4'-P energy: -35.047 tors. eta vs tors. theta energy: -67.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 81 Temperature: 0.950000 Total energy: -741.534002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.534002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.534002 (E_RNA) where: Base-Base interactions energy: -510.248 where: short stacking energy: -224.342 Base-Backbone interact. energy: -2.005 local terms energy: -229.281345 where: bonds (distance) C4'-P energy: -39.690 bonds (distance) P-C4' energy: -43.221 flat angles C4'-P-C4' energy: -48.230 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -68.592 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: 9 ===================================== Write number: 81 Temperature: 1.000000 Total energy: -680.104101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.104101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.104101 (E_RNA) where: Base-Base interactions energy: -463.030 where: short stacking energy: -180.037 Base-Backbone interact. energy: -0.070 local terms energy: -217.003701 where: bonds (distance) C4'-P energy: -45.594 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -41.501 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -52.261 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: 10 ===================================== Write number: 81 Temperature: 1.050000 Total energy: -683.400759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.400759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.400759 (E_RNA) where: Base-Base interactions energy: -452.604 where: short stacking energy: -188.440 Base-Backbone interact. energy: -2.037 local terms energy: -228.759711 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -42.797 flat angles C4'-P-C4' energy: -50.225 flat angles P-C4'-P energy: -29.594 tors. eta vs tors. theta energy: -60.222 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: 5, replica: 4 ===================================== Write number: 81 Temperature: 1.100000 Total energy: -620.010555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.010555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.010555 (E_RNA) where: Base-Base interactions energy: -405.132 where: short stacking energy: -188.050 Base-Backbone interact. energy: -0.484 local terms energy: -214.394099 where: bonds (distance) C4'-P energy: -43.371 bonds (distance) P-C4' energy: -34.494 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -30.219 tors. eta vs tors. theta energy: -52.134 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 81 Temperature: 1.150000 Total energy: -601.371345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.371345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.371345 (E_RNA) where: Base-Base interactions energy: -387.896 where: short stacking energy: -187.945 Base-Backbone interact. energy: -0.836 local terms energy: -212.639383 where: bonds (distance) C4'-P energy: -39.470 bonds (distance) P-C4' energy: -36.078 flat angles C4'-P-C4' energy: -51.082 flat angles P-C4'-P energy: -28.858 tors. eta vs tors. theta energy: -57.151 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: 7, replica: 1 ===================================== Write number: 81 Temperature: 1.200000 Total energy: -475.744264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.744264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.744264 (E_RNA) where: Base-Base interactions energy: -299.480 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.865 local terms energy: -175.399131 where: bonds (distance) C4'-P energy: -32.143 bonds (distance) P-C4' energy: -40.486 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -23.432 tors. eta vs tors. theta energy: -37.378 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: 81 Temperature: 1.250000 Total energy: -473.433347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.433347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.433347 (E_RNA) where: Base-Base interactions energy: -304.668 where: short stacking energy: -136.053 Base-Backbone interact. energy: -0.995 local terms energy: -167.769940 where: bonds (distance) C4'-P energy: -46.029 bonds (distance) P-C4' energy: -41.126 flat angles C4'-P-C4' energy: -45.474 flat angles P-C4'-P energy: -15.712 tors. eta vs tors. theta energy: -19.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 81 Temperature: 1.300000 Total energy: -281.793092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.793092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.793092 (E_RNA) where: Base-Base interactions energy: -134.798 where: short stacking energy: -88.867 Base-Backbone interact. energy: 2.086 local terms energy: -149.081364 where: bonds (distance) C4'-P energy: -46.679 bonds (distance) P-C4' energy: -40.519 flat angles C4'-P-C4' energy: -30.568 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -6.072 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 81 Temperature: 1.350000 Total energy: -199.917154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.917154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.917154 (E_RNA) where: Base-Base interactions energy: -62.886 where: short stacking energy: -57.387 Base-Backbone interact. energy: 1.883 local terms energy: -138.913698 where: bonds (distance) C4'-P energy: -45.479 bonds (distance) P-C4' energy: -39.855 flat angles C4'-P-C4' energy: -37.833 flat angles P-C4'-P energy: -13.568 tors. eta vs tors. theta energy: -2.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 82 Temperature: 0.900000 Total energy: -765.238251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.238251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.238251 (E_RNA) where: Base-Base interactions energy: -528.856 where: short stacking energy: -229.168 Base-Backbone interact. energy: -0.169 local terms energy: -236.213868 where: bonds (distance) C4'-P energy: -41.964 bonds (distance) P-C4' energy: -47.356 flat angles C4'-P-C4' energy: -51.661 flat angles P-C4'-P energy: -32.528 tors. eta vs tors. theta energy: -62.706 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: 7 ===================================== Write number: 82 Temperature: 0.950000 Total energy: -729.564704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.564704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.564704 (E_RNA) where: Base-Base interactions energy: -497.996 where: short stacking energy: -218.752 Base-Backbone interact. energy: -0.740 local terms energy: -230.827920 where: bonds (distance) C4'-P energy: -41.152 bonds (distance) P-C4' energy: -49.377 flat angles C4'-P-C4' energy: -45.427 flat angles P-C4'-P energy: -32.421 tors. eta vs tors. theta energy: -62.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 82 Temperature: 1.000000 Total energy: -735.519954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.519954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.519954 (E_RNA) where: Base-Base interactions energy: -504.202 where: short stacking energy: -203.403 Base-Backbone interact. energy: -1.392 local terms energy: -229.926043 where: bonds (distance) C4'-P energy: -38.274 bonds (distance) P-C4' energy: -46.395 flat angles C4'-P-C4' energy: -50.477 flat angles P-C4'-P energy: -35.798 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: 4, replica: 9 ===================================== Write number: 82 Temperature: 1.050000 Total energy: -670.859219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.859219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.859219 (E_RNA) where: Base-Base interactions energy: -469.523 where: short stacking energy: -193.569 Base-Backbone interact. energy: -0.159 local terms energy: -201.177048 where: bonds (distance) C4'-P energy: -35.547 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -51.495 flat angles P-C4'-P energy: -29.300 tors. eta vs tors. theta energy: -45.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 82 Temperature: 1.100000 Total energy: -601.850509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.850509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.850509 (E_RNA) where: Base-Base interactions energy: -397.576 where: short stacking energy: -192.080 Base-Backbone interact. energy: -1.839 local terms energy: -202.435437 where: bonds (distance) C4'-P energy: -50.834 bonds (distance) P-C4' energy: -28.858 flat angles C4'-P-C4' energy: -46.167 flat angles P-C4'-P energy: -26.318 tors. eta vs tors. theta energy: -50.257 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: 3 ===================================== Write number: 82 Temperature: 1.150000 Total energy: -536.212382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.212382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.212382 (E_RNA) where: Base-Base interactions energy: -345.086 where: short stacking energy: -157.635 Base-Backbone interact. energy: -0.662 local terms energy: -190.464011 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -45.237 flat angles C4'-P-C4' energy: -40.272 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -35.225 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: 7, replica: 5 ===================================== Write number: 82 Temperature: 1.200000 Total energy: -486.643814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.643814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.643814 (E_RNA) where: Base-Base interactions energy: -310.195 where: short stacking energy: -136.784 Base-Backbone interact. energy: -0.036 local terms energy: -176.413434 where: bonds (distance) C4'-P energy: -44.537 bonds (distance) P-C4' energy: -34.902 flat angles C4'-P-C4' energy: -44.329 flat angles P-C4'-P energy: -23.912 tors. eta vs tors. theta energy: -28.733 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 82 Temperature: 1.250000 Total energy: -456.323675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.323675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.323675 (E_RNA) where: Base-Base interactions energy: -310.555 where: short stacking energy: -135.496 Base-Backbone interact. energy: 0.390 local terms energy: -146.159202 where: bonds (distance) C4'-P energy: -29.142 bonds (distance) P-C4' energy: -37.788 flat angles C4'-P-C4' energy: -34.912 flat angles P-C4'-P energy: -21.095 tors. eta vs tors. theta energy: -23.222 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: 6 ===================================== Write number: 82 Temperature: 1.300000 Total energy: -354.549133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.549133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.549133 (E_RNA) where: Base-Base interactions energy: -194.338 where: short stacking energy: -84.497 Base-Backbone interact. energy: -1.789 local terms energy: -158.421524 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -38.137 flat angles C4'-P-C4' energy: -35.977 flat angles P-C4'-P energy: -27.478 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 82 Temperature: 1.350000 Total energy: -202.005572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.005572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.005572 (E_RNA) where: Base-Base interactions energy: -75.486 where: short stacking energy: -70.518 Base-Backbone interact. energy: 0.398 local terms energy: -126.917791 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -44.433 flat angles P-C4'-P energy: -20.174 tors. eta vs tors. theta energy: -0.332 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: 1, replica: 8 ===================================== Write number: 83 Temperature: 0.900000 Total energy: -785.669967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.669967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.669967 (E_RNA) where: Base-Base interactions energy: -532.851 where: short stacking energy: -234.970 Base-Backbone interact. energy: -0.762 local terms energy: -252.057269 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -51.370 flat angles C4'-P-C4' energy: -54.341 flat angles P-C4'-P energy: -38.923 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: 2, replica: 10 ===================================== Write number: 83 Temperature: 0.950000 Total energy: -734.997842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.997842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.997842 (E_RNA) where: Base-Base interactions energy: -506.758 where: short stacking energy: -211.702 Base-Backbone interact. energy: -0.737 local terms energy: -227.502038 where: bonds (distance) C4'-P energy: -47.457 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -45.966 flat angles P-C4'-P energy: -23.205 tors. eta vs tors. theta energy: -69.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 83 Temperature: 1.000000 Total energy: -725.286889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.286889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.286889 (E_RNA) where: Base-Base interactions energy: -501.884 where: short stacking energy: -222.804 Base-Backbone interact. energy: -0.657 local terms energy: -222.745611 where: bonds (distance) C4'-P energy: -31.657 bonds (distance) P-C4' energy: -40.566 flat angles C4'-P-C4' energy: -47.918 flat angles P-C4'-P energy: -39.894 tors. eta vs tors. theta energy: -62.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 83 Temperature: 1.050000 Total energy: -645.028662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.028662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.028662 (E_RNA) where: Base-Base interactions energy: -424.799 where: short stacking energy: -187.206 Base-Backbone interact. energy: -1.249 local terms energy: -218.980419 where: bonds (distance) C4'-P energy: -40.671 bonds (distance) P-C4' energy: -41.107 flat angles C4'-P-C4' energy: -50.445 flat angles P-C4'-P energy: -33.471 tors. eta vs tors. theta energy: -53.287 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: 5, replica: 9 ===================================== Write number: 83 Temperature: 1.100000 Total energy: -633.853920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.853920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.853920 (E_RNA) where: Base-Base interactions energy: -447.161 where: short stacking energy: -187.166 Base-Backbone interact. energy: -1.251 local terms energy: -185.442002 where: bonds (distance) C4'-P energy: -40.010 bonds (distance) P-C4' energy: -33.705 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -30.072 tors. eta vs tors. theta energy: -43.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 83 Temperature: 1.150000 Total energy: -486.690204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.690204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.690204 (E_RNA) where: Base-Base interactions energy: -299.173 where: short stacking energy: -145.728 Base-Backbone interact. energy: -0.533 local terms energy: -186.983958 where: bonds (distance) C4'-P energy: -42.840 bonds (distance) P-C4' energy: -35.678 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -29.995 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: 7, replica: 3 ===================================== Write number: 83 Temperature: 1.200000 Total energy: -541.923499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.923499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.923499 (E_RNA) where: Base-Base interactions energy: -350.198 where: short stacking energy: -165.766 Base-Backbone interact. energy: 0.063 local terms energy: -191.788189 where: bonds (distance) C4'-P energy: -41.187 bonds (distance) P-C4' energy: -38.927 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -40.532 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: 1 ===================================== Write number: 83 Temperature: 1.250000 Total energy: -520.086454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.086454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.086454 (E_RNA) where: Base-Base interactions energy: -322.316 where: short stacking energy: -159.231 Base-Backbone interact. energy: -0.387 local terms energy: -197.383636 where: bonds (distance) C4'-P energy: -46.424 bonds (distance) P-C4' energy: -37.913 flat angles C4'-P-C4' energy: -48.920 flat angles P-C4'-P energy: -24.221 tors. eta vs tors. theta energy: -39.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 83 Temperature: 1.300000 Total energy: -354.075778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.075778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.075778 (E_RNA) where: Base-Base interactions energy: -211.464 where: short stacking energy: -90.878 Base-Backbone interact. energy: -3.197 local terms energy: -139.414809 where: bonds (distance) C4'-P energy: -39.962 bonds (distance) P-C4' energy: -31.323 flat angles C4'-P-C4' energy: -36.849 flat angles P-C4'-P energy: -20.505 tors. eta vs tors. theta energy: -10.775 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: 2 ===================================== Write number: 83 Temperature: 1.350000 Total energy: -192.463004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.463004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.463004 (E_RNA) where: Base-Base interactions energy: -59.855 where: short stacking energy: -49.652 Base-Backbone interact. energy: -0.248 local terms energy: -132.359725 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -34.532 flat angles C4'-P-C4' energy: -38.511 flat angles P-C4'-P energy: -21.632 tors. eta vs tors. theta energy: 0.984 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 84 Temperature: 0.900000 Total energy: -766.495824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.495824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.495824 (E_RNA) where: Base-Base interactions energy: -516.615 where: short stacking energy: -220.529 Base-Backbone interact. energy: 0.482 local terms energy: -250.362718 where: bonds (distance) C4'-P energy: -49.841 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -53.965 flat angles P-C4'-P energy: -28.592 tors. eta vs tors. theta energy: -66.812 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: 10 ===================================== Write number: 84 Temperature: 0.950000 Total energy: -747.845463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.845463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.845463 (E_RNA) where: Base-Base interactions energy: -508.618 where: short stacking energy: -220.482 Base-Backbone interact. energy: 0.533 local terms energy: -239.760250 where: bonds (distance) C4'-P energy: -40.502 bonds (distance) P-C4' energy: -43.267 flat angles C4'-P-C4' energy: -55.576 flat angles P-C4'-P energy: -30.525 tors. eta vs tors. theta energy: -69.890 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: 3, replica: 7 ===================================== Write number: 84 Temperature: 1.000000 Total energy: -725.781739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.781739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.781739 (E_RNA) where: Base-Base interactions energy: -487.335 where: short stacking energy: -216.368 Base-Backbone interact. energy: 0.219 local terms energy: -238.665415 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -52.276 flat angles P-C4'-P energy: -36.227 tors. eta vs tors. theta energy: -62.872 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: 4, replica: 4 ===================================== Write number: 84 Temperature: 1.050000 Total energy: -643.032775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.032775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.032775 (E_RNA) where: Base-Base interactions energy: -421.146 where: short stacking energy: -183.346 Base-Backbone interact. energy: -0.233 local terms energy: -221.654374 where: bonds (distance) C4'-P energy: -48.713 bonds (distance) P-C4' energy: -40.725 flat angles C4'-P-C4' energy: -43.948 flat angles P-C4'-P energy: -30.317 tors. eta vs tors. theta energy: -57.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 84 Temperature: 1.100000 Total energy: -652.324673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.324673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.324673 (E_RNA) where: Base-Base interactions energy: -447.603 where: short stacking energy: -177.627 Base-Backbone interact. energy: -0.165 local terms energy: -204.556685 where: bonds (distance) C4'-P energy: -33.232 bonds (distance) P-C4' energy: -33.801 flat angles C4'-P-C4' energy: -48.668 flat angles P-C4'-P energy: -42.077 tors. eta vs tors. theta energy: -46.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 84 Temperature: 1.150000 Total energy: -457.650808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.650808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.650808 (E_RNA) where: Base-Base interactions energy: -276.638 where: short stacking energy: -122.028 Base-Backbone interact. energy: -1.000 local terms energy: -180.012431 where: bonds (distance) C4'-P energy: -41.878 bonds (distance) P-C4' energy: -51.117 flat angles C4'-P-C4' energy: -32.221 flat angles P-C4'-P energy: -31.132 tors. eta vs tors. theta energy: -23.665 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: 7, replica: 1 ===================================== Write number: 84 Temperature: 1.200000 Total energy: -520.037977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.037977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.037977 (E_RNA) where: Base-Base interactions energy: -322.086 where: short stacking energy: -152.885 Base-Backbone interact. energy: 0.366 local terms energy: -198.318591 where: bonds (distance) C4'-P energy: -33.187 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -30.771 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: 3 ===================================== Write number: 84 Temperature: 1.250000 Total energy: -472.005809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.005809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.005809 (E_RNA) where: Base-Base interactions energy: -319.893 where: short stacking energy: -158.752 Base-Backbone interact. energy: -0.295 local terms energy: -151.817540 where: bonds (distance) C4'-P energy: -26.466 bonds (distance) P-C4' energy: -35.736 flat angles C4'-P-C4' energy: -39.584 flat angles P-C4'-P energy: -26.106 tors. eta vs tors. theta energy: -23.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 84 Temperature: 1.300000 Total energy: -374.534714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.534714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.534714 (E_RNA) where: Base-Base interactions energy: -229.757 where: short stacking energy: -120.566 Base-Backbone interact. energy: 1.429 local terms energy: -146.207630 where: bonds (distance) C4'-P energy: -33.186 bonds (distance) P-C4' energy: -40.691 flat angles C4'-P-C4' energy: -37.132 flat angles P-C4'-P energy: -20.216 tors. eta vs tors. theta energy: -14.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 84 Temperature: 1.350000 Total energy: -206.375553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.375553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.375553 (E_RNA) where: Base-Base interactions energy: -71.617 where: short stacking energy: -63.951 Base-Backbone interact. energy: 0.250 local terms energy: -135.008070 where: bonds (distance) C4'-P energy: -24.765 bonds (distance) P-C4' energy: -42.264 flat angles C4'-P-C4' energy: -47.183 flat angles P-C4'-P energy: -19.097 tors. eta vs tors. theta energy: -1.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 85 Temperature: 0.900000 Total energy: -785.303778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.303778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.303778 (E_RNA) where: Base-Base interactions energy: -538.157 where: short stacking energy: -237.156 Base-Backbone interact. energy: -0.221 local terms energy: -246.925100 where: bonds (distance) C4'-P energy: -45.086 bonds (distance) P-C4' energy: -46.932 flat angles C4'-P-C4' energy: -48.867 flat angles P-C4'-P energy: -40.449 tors. eta vs tors. theta energy: -65.590 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: 10 ===================================== Write number: 85 Temperature: 0.950000 Total energy: -733.605627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.605627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.605627 (E_RNA) where: Base-Base interactions energy: -492.743 where: short stacking energy: -208.111 Base-Backbone interact. energy: -0.856 local terms energy: -240.006087 where: bonds (distance) C4'-P energy: -42.549 bonds (distance) P-C4' energy: -49.440 flat angles C4'-P-C4' energy: -54.753 flat angles P-C4'-P energy: -33.687 tors. eta vs tors. theta energy: -59.577 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: 3, replica: 7 ===================================== Write number: 85 Temperature: 1.000000 Total energy: -710.049491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.049491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.049491 (E_RNA) where: Base-Base interactions energy: -479.499 where: short stacking energy: -219.734 Base-Backbone interact. energy: -2.470 local terms energy: -228.080718 where: bonds (distance) C4'-P energy: -39.789 bonds (distance) P-C4' energy: -47.208 flat angles C4'-P-C4' energy: -49.792 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -60.075 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: 9 ===================================== Write number: 85 Temperature: 1.050000 Total energy: -672.359847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.359847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.359847 (E_RNA) where: Base-Base interactions energy: -454.716 where: short stacking energy: -182.081 Base-Backbone interact. energy: -1.719 local terms energy: -215.924499 where: bonds (distance) C4'-P energy: -39.978 bonds (distance) P-C4' energy: -49.144 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -49.095 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: 5, replica: 4 ===================================== Write number: 85 Temperature: 1.100000 Total energy: -606.377872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.377872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.377872 (E_RNA) where: Base-Base interactions energy: -384.374 where: short stacking energy: -190.808 Base-Backbone interact. energy: -1.972 local terms energy: -220.031421 where: bonds (distance) C4'-P energy: -39.398 bonds (distance) P-C4' energy: -39.449 flat angles C4'-P-C4' energy: -46.593 flat angles P-C4'-P energy: -35.734 tors. eta vs tors. theta energy: -58.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 85 Temperature: 1.150000 Total energy: -494.585730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.585730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.585730 (E_RNA) where: Base-Base interactions energy: -312.596 where: short stacking energy: -139.496 Base-Backbone interact. energy: -0.462 local terms energy: -181.527984 where: bonds (distance) C4'-P energy: -39.418 bonds (distance) P-C4' energy: -41.043 flat angles C4'-P-C4' energy: -41.726 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -28.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 85 Temperature: 1.200000 Total energy: -457.648721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.648721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.648721 (E_RNA) where: Base-Base interactions energy: -282.842 where: short stacking energy: -118.254 Base-Backbone interact. energy: -0.493 local terms energy: -174.314230 where: bonds (distance) C4'-P energy: -44.871 bonds (distance) P-C4' energy: -39.222 flat angles C4'-P-C4' energy: -39.635 flat angles P-C4'-P energy: -24.800 tors. eta vs tors. theta energy: -25.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 85 Temperature: 1.250000 Total energy: -489.437713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.437713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.437713 (E_RNA) where: Base-Base interactions energy: -315.841 where: short stacking energy: -153.943 Base-Backbone interact. energy: -1.186 local terms energy: -172.410786 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -40.208 flat angles C4'-P-C4' energy: -29.053 flat angles P-C4'-P energy: -26.495 tors. eta vs tors. theta energy: -37.876 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: 6 ===================================== Write number: 85 Temperature: 1.300000 Total energy: -396.560263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.560263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.560263 (E_RNA) where: Base-Base interactions energy: -240.761 where: short stacking energy: -120.944 Base-Backbone interact. energy: -1.044 local terms energy: -154.754861 where: bonds (distance) C4'-P energy: -29.744 bonds (distance) P-C4' energy: -41.356 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -19.902 tors. eta vs tors. theta energy: -27.538 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 85 Temperature: 1.350000 Total energy: -199.531809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.531809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.531809 (E_RNA) where: Base-Base interactions energy: -71.419 where: short stacking energy: -48.717 Base-Backbone interact. energy: -0.162 local terms energy: -127.950992 where: bonds (distance) C4'-P energy: -36.370 bonds (distance) P-C4' energy: -39.094 flat angles C4'-P-C4' energy: -28.299 flat angles P-C4'-P energy: -21.935 tors. eta vs tors. theta energy: -2.252 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: 1, replica: 10 ===================================== Write number: 86 Temperature: 0.900000 Total energy: -763.834645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.834645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.834645 (E_RNA) where: Base-Base interactions energy: -518.894 where: short stacking energy: -218.294 Base-Backbone interact. energy: -0.980 local terms energy: -243.960278 where: bonds (distance) C4'-P energy: -35.452 bonds (distance) P-C4' energy: -52.555 flat angles C4'-P-C4' energy: -49.884 flat angles P-C4'-P energy: -45.149 tors. eta vs tors. theta energy: -60.921 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: 8 ===================================== Write number: 86 Temperature: 0.950000 Total energy: -747.011669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.011669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.011669 (E_RNA) where: Base-Base interactions energy: -515.438 where: short stacking energy: -228.238 Base-Backbone interact. energy: -0.900 local terms energy: -230.673605 where: bonds (distance) C4'-P energy: -34.892 bonds (distance) P-C4' energy: -44.984 flat angles C4'-P-C4' energy: -48.779 flat angles P-C4'-P energy: -36.769 tors. eta vs tors. theta energy: -65.250 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: 3, replica: 7 ===================================== Write number: 86 Temperature: 1.000000 Total energy: -713.051482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.051482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.051482 (E_RNA) where: Base-Base interactions energy: -475.859 where: short stacking energy: -219.278 Base-Backbone interact. energy: -1.928 local terms energy: -235.264177 where: bonds (distance) C4'-P energy: -43.851 bonds (distance) P-C4' energy: -40.347 flat angles C4'-P-C4' energy: -54.301 flat angles P-C4'-P energy: -34.721 tors. eta vs tors. theta energy: -62.044 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: 9 ===================================== Write number: 86 Temperature: 1.050000 Total energy: -659.486457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.486457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.486457 (E_RNA) where: Base-Base interactions energy: -454.797 where: short stacking energy: -190.268 Base-Backbone interact. energy: 0.914 local terms energy: -205.604057 where: bonds (distance) C4'-P energy: -42.614 bonds (distance) P-C4' energy: -41.262 flat angles C4'-P-C4' energy: -48.688 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -46.672 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 86 Temperature: 1.100000 Total energy: -595.401965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.401965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.401965 (E_RNA) where: Base-Base interactions energy: -388.525 where: short stacking energy: -172.214 Base-Backbone interact. energy: -1.344 local terms energy: -205.532377 where: bonds (distance) C4'-P energy: -33.686 bonds (distance) P-C4' energy: -47.266 flat angles C4'-P-C4' energy: -41.709 flat angles P-C4'-P energy: -31.795 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: 1 ===================================== Write number: 86 Temperature: 1.150000 Total energy: -534.156116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.156116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.156116 (E_RNA) where: Base-Base interactions energy: -327.275 where: short stacking energy: -157.751 Base-Backbone interact. energy: 0.004 local terms energy: -206.884846 where: bonds (distance) C4'-P energy: -46.140 bonds (distance) P-C4' energy: -40.971 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -46.872 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: 3 ===================================== Write number: 86 Temperature: 1.200000 Total energy: -511.250145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -511.250145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -511.250145 (E_RNA) where: Base-Base interactions energy: -316.820 where: short stacking energy: -169.770 Base-Backbone interact. energy: -0.508 local terms energy: -193.922629 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -39.230 flat angles C4'-P-C4' energy: -45.953 flat angles P-C4'-P energy: -26.781 tors. eta vs tors. theta energy: -44.862 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: 8, replica: 5 ===================================== Write number: 86 Temperature: 1.250000 Total energy: -449.988253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.988253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.988253 (E_RNA) where: Base-Base interactions energy: -283.520 where: short stacking energy: -138.837 Base-Backbone interact. energy: -1.205 local terms energy: -165.262799 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -44.162 flat angles P-C4'-P energy: -23.277 tors. eta vs tors. theta energy: -20.831 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 86 Temperature: 1.300000 Total energy: -402.511976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.511976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.511976 (E_RNA) where: Base-Base interactions energy: -227.723 where: short stacking energy: -108.238 Base-Backbone interact. energy: 1.270 local terms energy: -176.059261 where: bonds (distance) C4'-P energy: -46.697 bonds (distance) P-C4' energy: -40.036 flat angles C4'-P-C4' energy: -44.213 flat angles P-C4'-P energy: -24.538 tors. eta vs tors. theta energy: -20.575 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: 10, replica: 2 ===================================== Write number: 86 Temperature: 1.350000 Total energy: -191.511056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.511056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.511056 (E_RNA) where: Base-Base interactions energy: -76.919 where: short stacking energy: -66.581 Base-Backbone interact. energy: -1.789 local terms energy: -112.802896 where: bonds (distance) C4'-P energy: -28.751 bonds (distance) P-C4' energy: -37.142 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -13.722 tors. eta vs tors. theta energy: 2.329 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: 10 ===================================== Write number: 87 Temperature: 0.900000 Total energy: -771.161153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.161153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.161153 (E_RNA) where: Base-Base interactions energy: -518.972 where: short stacking energy: -211.093 Base-Backbone interact. energy: -0.512 local terms energy: -251.677089 where: bonds (distance) C4'-P energy: -44.727 bonds (distance) P-C4' energy: -53.163 flat angles C4'-P-C4' energy: -51.425 flat angles P-C4'-P energy: -37.483 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: 7 ===================================== Write number: 87 Temperature: 0.950000 Total energy: -713.656593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.656593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.656593 (E_RNA) where: Base-Base interactions energy: -473.106 where: short stacking energy: -209.993 Base-Backbone interact. energy: -1.275 local terms energy: -239.274989 where: bonds (distance) C4'-P energy: -42.463 bonds (distance) P-C4' energy: -45.082 flat angles C4'-P-C4' energy: -49.417 flat angles P-C4'-P energy: -40.662 tors. eta vs tors. theta energy: -61.652 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: 3, replica: 8 ===================================== Write number: 87 Temperature: 1.000000 Total energy: -731.555055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.555055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.555055 (E_RNA) where: Base-Base interactions energy: -496.730 where: short stacking energy: -216.898 Base-Backbone interact. energy: 0.649 local terms energy: -235.473495 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -44.240 flat angles C4'-P-C4' energy: -49.795 flat angles P-C4'-P energy: -38.694 tors. eta vs tors. theta energy: -63.447 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: 87 Temperature: 1.050000 Total energy: -698.093596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.093596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.093596 (E_RNA) where: Base-Base interactions energy: -485.178 where: short stacking energy: -194.803 Base-Backbone interact. energy: 1.185 local terms energy: -214.100870 where: bonds (distance) C4'-P energy: -44.331 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -44.067 flat angles P-C4'-P energy: -32.321 tors. eta vs tors. theta energy: -50.065 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: 4 ===================================== Write number: 87 Temperature: 1.100000 Total energy: -646.068827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.068827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.068827 (E_RNA) where: Base-Base interactions energy: -439.930 where: short stacking energy: -205.499 Base-Backbone interact. energy: -0.422 local terms energy: -205.716080 where: bonds (distance) C4'-P energy: -38.847 bonds (distance) P-C4' energy: -38.117 flat angles C4'-P-C4' energy: -43.020 flat angles P-C4'-P energy: -27.297 tors. eta vs tors. theta energy: -58.435 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: 6, replica: 3 ===================================== Write number: 87 Temperature: 1.150000 Total energy: -540.264178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.264178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.264178 (E_RNA) where: Base-Base interactions energy: -345.821 where: short stacking energy: -154.541 Base-Backbone interact. energy: -0.097 local terms energy: -194.345577 where: bonds (distance) C4'-P energy: -37.096 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -33.843 tors. eta vs tors. theta energy: -38.124 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: 87 Temperature: 1.200000 Total energy: -489.779191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.779191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.779191 (E_RNA) where: Base-Base interactions energy: -313.602 where: short stacking energy: -155.768 Base-Backbone interact. energy: 0.715 local terms energy: -176.892009 where: bonds (distance) C4'-P energy: -32.695 bonds (distance) P-C4' energy: -30.047 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -28.949 tors. eta vs tors. theta energy: -42.535 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: 5 ===================================== Write number: 87 Temperature: 1.250000 Total energy: -452.215634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.215634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.215634 (E_RNA) where: Base-Base interactions energy: -270.415 where: short stacking energy: -133.958 Base-Backbone interact. energy: -0.256 local terms energy: -181.544547 where: bonds (distance) C4'-P energy: -38.680 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -44.506 flat angles P-C4'-P energy: -31.097 tors. eta vs tors. theta energy: -29.301 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: 9, replica: 6 ===================================== Write number: 87 Temperature: 1.300000 Total energy: -413.386376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.386376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.386376 (E_RNA) where: Base-Base interactions energy: -236.158 where: short stacking energy: -122.422 Base-Backbone interact. energy: -0.600 local terms energy: -176.627570 where: bonds (distance) C4'-P energy: -44.920 bonds (distance) P-C4' energy: -44.935 flat angles C4'-P-C4' energy: -42.894 flat angles P-C4'-P energy: -24.128 tors. eta vs tors. theta energy: -19.750 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: 2 ===================================== Write number: 87 Temperature: 1.350000 Total energy: -199.479470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.479470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.479470 (E_RNA) where: Base-Base interactions energy: -73.625 where: short stacking energy: -63.509 Base-Backbone interact. energy: 0.551 local terms energy: -126.405896 where: bonds (distance) C4'-P energy: -36.140 bonds (distance) P-C4' energy: -40.495 flat angles C4'-P-C4' energy: -31.867 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: 3.897 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: 10 ===================================== Write number: 88 Temperature: 0.900000 Total energy: -759.740047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.740047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.740047 (E_RNA) where: Base-Base interactions energy: -512.588 where: short stacking energy: -212.785 Base-Backbone interact. energy: 0.105 local terms energy: -247.257850 where: bonds (distance) C4'-P energy: -48.340 bonds (distance) P-C4' energy: -47.539 flat angles C4'-P-C4' energy: -50.881 flat angles P-C4'-P energy: -40.328 tors. eta vs tors. theta energy: -60.170 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: 7 ===================================== Write number: 88 Temperature: 0.950000 Total energy: -704.144117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.144117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.144117 (E_RNA) where: Base-Base interactions energy: -476.046 where: short stacking energy: -213.692 Base-Backbone interact. energy: -1.630 local terms energy: -226.467910 where: bonds (distance) C4'-P energy: -37.523 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -55.439 flat angles P-C4'-P energy: -31.866 tors. eta vs tors. theta energy: -57.347 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: 3, replica: 9 ===================================== Write number: 88 Temperature: 1.000000 Total energy: -718.627687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.627687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.627687 (E_RNA) where: Base-Base interactions energy: -506.532 where: short stacking energy: -210.437 Base-Backbone interact. energy: -0.293 local terms energy: -211.802713 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -41.633 flat angles C4'-P-C4' energy: -42.766 flat angles P-C4'-P energy: -33.056 tors. eta vs tors. theta energy: -52.693 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: 4, replica: 8 ===================================== Write number: 88 Temperature: 1.050000 Total energy: -718.152443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.152443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.152443 (E_RNA) where: Base-Base interactions energy: -492.692 where: short stacking energy: -218.345 Base-Backbone interact. energy: -0.493 local terms energy: -224.967703 where: bonds (distance) C4'-P energy: -33.883 bonds (distance) P-C4' energy: -45.653 flat angles C4'-P-C4' energy: -48.040 flat angles P-C4'-P energy: -32.331 tors. eta vs tors. theta energy: -65.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 88 Temperature: 1.100000 Total energy: -634.099397 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.099397 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.099397 (E_RNA) where: Base-Base interactions energy: -430.741 where: short stacking energy: -188.737 Base-Backbone interact. energy: 2.011 local terms energy: -205.368793 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -33.859 flat angles C4'-P-C4' energy: -47.604 flat angles P-C4'-P energy: -25.187 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: 6, replica: 3 ===================================== Write number: 88 Temperature: 1.150000 Total energy: -570.735438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.735438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.735438 (E_RNA) where: Base-Base interactions energy: -355.055 where: short stacking energy: -168.139 Base-Backbone interact. energy: -0.774 local terms energy: -214.906219 where: bonds (distance) C4'-P energy: -51.374 bonds (distance) P-C4' energy: -40.436 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -33.406 tors. eta vs tors. theta energy: -45.920 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: 88 Temperature: 1.200000 Total energy: -462.628148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.628148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.628148 (E_RNA) where: Base-Base interactions energy: -292.277 where: short stacking energy: -122.682 Base-Backbone interact. energy: 0.068 local terms energy: -170.418894 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -43.474 flat angles C4'-P-C4' energy: -39.021 flat angles P-C4'-P energy: -21.749 tors. eta vs tors. theta energy: -23.084 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: 88 Temperature: 1.250000 Total energy: -445.962986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.962986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.962986 (E_RNA) where: Base-Base interactions energy: -286.335 where: short stacking energy: -130.376 Base-Backbone interact. energy: -0.475 local terms energy: -159.153055 where: bonds (distance) C4'-P energy: -39.553 bonds (distance) P-C4' energy: -39.328 flat angles C4'-P-C4' energy: -46.967 flat angles P-C4'-P energy: -21.070 tors. eta vs tors. theta energy: -12.234 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: 6 ===================================== Write number: 88 Temperature: 1.300000 Total energy: -383.369499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.369499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.369499 (E_RNA) where: Base-Base interactions energy: -231.719 where: short stacking energy: -116.487 Base-Backbone interact. energy: -0.260 local terms energy: -151.390625 where: bonds (distance) C4'-P energy: -32.276 bonds (distance) P-C4' energy: -40.766 flat angles C4'-P-C4' energy: -37.632 flat angles P-C4'-P energy: -24.908 tors. eta vs tors. theta energy: -15.808 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 88 Temperature: 1.350000 Total energy: -196.781566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.781566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.781566 (E_RNA) where: Base-Base interactions energy: -78.743 where: short stacking energy: -57.203 Base-Backbone interact. energy: -0.120 local terms energy: -117.919000 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -48.097 flat angles C4'-P-C4' energy: -36.897 flat angles P-C4'-P energy: -11.962 tors. eta vs tors. theta energy: 10.907 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 89 Temperature: 0.900000 Total energy: -749.162339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.162339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.162339 (E_RNA) where: Base-Base interactions energy: -509.427 where: short stacking energy: -220.933 Base-Backbone interact. energy: -0.561 local terms energy: -239.174256 where: bonds (distance) C4'-P energy: -43.144 bonds (distance) P-C4' energy: -46.429 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -61.844 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 89 Temperature: 0.950000 Total energy: -719.609795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.609795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.609795 (E_RNA) where: Base-Base interactions energy: -492.836 where: short stacking energy: -217.179 Base-Backbone interact. energy: -1.094 local terms energy: -225.679967 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -49.485 flat angles P-C4'-P energy: -35.957 tors. eta vs tors. theta energy: -57.153 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: 3, replica: 7 ===================================== Write number: 89 Temperature: 1.000000 Total energy: -681.414888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.414888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.414888 (E_RNA) where: Base-Base interactions energy: -445.307 where: short stacking energy: -194.489 Base-Backbone interact. energy: -1.088 local terms energy: -235.019453 where: bonds (distance) C4'-P energy: -38.257 bonds (distance) P-C4' energy: -47.063 flat angles C4'-P-C4' energy: -56.855 flat angles P-C4'-P energy: -32.991 tors. eta vs tors. theta energy: -59.854 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 89 Temperature: 1.050000 Total energy: -723.445271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.445271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.445271 (E_RNA) where: Base-Base interactions energy: -498.712 where: short stacking energy: -217.153 Base-Backbone interact. energy: -0.027 local terms energy: -224.705943 where: bonds (distance) C4'-P energy: -39.214 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -27.086 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: 5, replica: 4 ===================================== Write number: 89 Temperature: 1.100000 Total energy: -616.759659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.759659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.759659 (E_RNA) where: Base-Base interactions energy: -402.990 where: short stacking energy: -191.234 Base-Backbone interact. energy: 0.114 local terms energy: -213.883910 where: bonds (distance) C4'-P energy: -48.948 bonds (distance) P-C4' energy: -33.059 flat angles C4'-P-C4' energy: -42.090 flat angles P-C4'-P energy: -38.979 tors. eta vs tors. theta energy: -50.809 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: 3 ===================================== Write number: 89 Temperature: 1.150000 Total energy: -531.010047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.010047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.010047 (E_RNA) where: Base-Base interactions energy: -320.071 where: short stacking energy: -153.099 Base-Backbone interact. energy: 0.600 local terms energy: -211.538497 where: bonds (distance) C4'-P energy: -37.651 bonds (distance) P-C4' energy: -45.397 flat angles C4'-P-C4' energy: -45.900 flat angles P-C4'-P energy: -30.512 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: 7, replica: 1 ===================================== Write number: 89 Temperature: 1.200000 Total energy: -487.873593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.873593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.873593 (E_RNA) where: Base-Base interactions energy: -314.388 where: short stacking energy: -141.040 Base-Backbone interact. energy: -0.837 local terms energy: -172.649045 where: bonds (distance) C4'-P energy: -27.917 bonds (distance) P-C4' energy: -36.688 flat angles C4'-P-C4' energy: -40.680 flat angles P-C4'-P energy: -34.981 tors. eta vs tors. theta energy: -32.383 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: 8, replica: 5 ===================================== Write number: 89 Temperature: 1.250000 Total energy: -441.832131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.832131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.832131 (E_RNA) where: Base-Base interactions energy: -275.744 where: short stacking energy: -120.399 Base-Backbone interact. energy: -0.407 local terms energy: -165.681172 where: bonds (distance) C4'-P energy: -43.637 bonds (distance) P-C4' energy: -38.638 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -26.515 tors. eta vs tors. theta energy: -19.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 89 Temperature: 1.300000 Total energy: -367.315689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.315689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.315689 (E_RNA) where: Base-Base interactions energy: -215.991 where: short stacking energy: -123.724 Base-Backbone interact. energy: 1.086 local terms energy: -152.410866 where: bonds (distance) C4'-P energy: -28.968 bonds (distance) P-C4' energy: -29.851 flat angles C4'-P-C4' energy: -45.536 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: -21.635 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: 10, replica: 2 ===================================== Write number: 89 Temperature: 1.350000 Total energy: -214.606530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.606530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.606530 (E_RNA) where: Base-Base interactions energy: -74.310 where: short stacking energy: -69.332 Base-Backbone interact. energy: -0.738 local terms energy: -139.558909 where: bonds (distance) C4'-P energy: -36.074 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -33.261 flat angles P-C4'-P energy: -22.643 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: 1, replica: 10 ===================================== Write number: 90 Temperature: 0.900000 Total energy: -762.015254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.015254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.015254 (E_RNA) where: Base-Base interactions energy: -511.890 where: short stacking energy: -204.994 Base-Backbone interact. energy: -0.481 local terms energy: -249.644204 where: bonds (distance) C4'-P energy: -48.037 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -54.816 flat angles P-C4'-P energy: -36.578 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: 2, replica: 9 ===================================== Write number: 90 Temperature: 0.950000 Total energy: -735.566973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.566973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.566973 (E_RNA) where: Base-Base interactions energy: -493.919 where: short stacking energy: -209.796 Base-Backbone interact. energy: 0.305 local terms energy: -241.952700 where: bonds (distance) C4'-P energy: -50.584 bonds (distance) P-C4' energy: -46.933 flat angles C4'-P-C4' energy: -46.410 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -66.495 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: 8 ===================================== Write number: 90 Temperature: 1.000000 Total energy: -734.347800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.347800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.347800 (E_RNA) where: Base-Base interactions energy: -493.940 where: short stacking energy: -204.844 Base-Backbone interact. energy: -0.303 local terms energy: -240.105248 where: bonds (distance) C4'-P energy: -39.120 bonds (distance) P-C4' energy: -49.200 flat angles C4'-P-C4' energy: -45.070 flat angles P-C4'-P energy: -41.586 tors. eta vs tors. theta energy: -65.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 90 Temperature: 1.050000 Total energy: -658.650628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.650628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.650628 (E_RNA) where: Base-Base interactions energy: -434.337 where: short stacking energy: -187.332 Base-Backbone interact. energy: 0.855 local terms energy: -225.168240 where: bonds (distance) C4'-P energy: -47.896 bonds (distance) P-C4' energy: -44.447 flat angles C4'-P-C4' energy: -39.325 flat angles P-C4'-P energy: -33.430 tors. eta vs tors. theta energy: -60.070 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: 5, replica: 4 ===================================== Write number: 90 Temperature: 1.100000 Total energy: -611.808137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.808137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.808137 (E_RNA) where: Base-Base interactions energy: -415.369 where: short stacking energy: -190.937 Base-Backbone interact. energy: -0.458 local terms energy: -195.981493 where: bonds (distance) C4'-P energy: -33.163 bonds (distance) P-C4' energy: -29.821 flat angles C4'-P-C4' energy: -48.985 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -53.307 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: 3 ===================================== Write number: 90 Temperature: 1.150000 Total energy: -571.106745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.106745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.106745 (E_RNA) where: Base-Base interactions energy: -383.817 where: short stacking energy: -162.637 Base-Backbone interact. energy: 0.835 local terms energy: -188.124217 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -34.924 flat angles C4'-P-C4' energy: -47.496 flat angles P-C4'-P energy: -21.782 tors. eta vs tors. theta energy: -40.796 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: 1 ===================================== Write number: 90 Temperature: 1.200000 Total energy: -514.273381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.273381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.273381 (E_RNA) where: Base-Base interactions energy: -342.274 where: short stacking energy: -155.918 Base-Backbone interact. energy: -0.522 local terms energy: -171.477068 where: bonds (distance) C4'-P energy: -33.588 bonds (distance) P-C4' energy: -42.679 flat angles C4'-P-C4' energy: -38.731 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -30.043 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: 8, replica: 5 ===================================== Write number: 90 Temperature: 1.250000 Total energy: -447.337388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.337388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.337388 (E_RNA) where: Base-Base interactions energy: -303.897 where: short stacking energy: -130.560 Base-Backbone interact. energy: -0.525 local terms energy: -142.916099 where: bonds (distance) C4'-P energy: -31.222 bonds (distance) P-C4' energy: -35.317 flat angles C4'-P-C4' energy: -34.313 flat angles P-C4'-P energy: -21.043 tors. eta vs tors. theta energy: -21.021 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: 9, replica: 6 ===================================== Write number: 90 Temperature: 1.300000 Total energy: -377.213266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.213266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.213266 (E_RNA) where: Base-Base interactions energy: -221.325 where: short stacking energy: -108.701 Base-Backbone interact. energy: -1.549 local terms energy: -154.338881 where: bonds (distance) C4'-P energy: -41.351 bonds (distance) P-C4' energy: -41.725 flat angles C4'-P-C4' energy: -38.303 flat angles P-C4'-P energy: -22.645 tors. eta vs tors. theta energy: -10.315 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: 2 ===================================== Write number: 90 Temperature: 1.350000 Total energy: -197.547355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.547355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.547355 (E_RNA) where: Base-Base interactions energy: -69.536 where: short stacking energy: -54.623 Base-Backbone interact. energy: -1.499 local terms energy: -126.512030 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -37.552 flat angles C4'-P-C4' energy: -24.617 flat angles P-C4'-P energy: -17.560 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: 10 ===================================== Write number: 91 Temperature: 0.900000 Total energy: -769.533488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.533488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.533488 (E_RNA) where: Base-Base interactions energy: -537.849 where: short stacking energy: -226.973 Base-Backbone interact. energy: 0.421 local terms energy: -232.105036 where: bonds (distance) C4'-P energy: -47.043 bonds (distance) P-C4' energy: -41.792 flat angles C4'-P-C4' energy: -49.563 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: -64.468 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: 2, replica: 9 ===================================== Write number: 91 Temperature: 0.950000 Total energy: -730.945209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.945209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.945209 (E_RNA) where: Base-Base interactions energy: -497.589 where: short stacking energy: -211.688 Base-Backbone interact. energy: 1.137 local terms energy: -234.493010 where: bonds (distance) C4'-P energy: -47.296 bonds (distance) P-C4' energy: -44.953 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -32.941 tors. eta vs tors. theta energy: -60.288 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 91 Temperature: 1.000000 Total energy: -745.595198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.595198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.595198 (E_RNA) where: Base-Base interactions energy: -501.200 where: short stacking energy: -224.884 Base-Backbone interact. energy: -1.387 local terms energy: -243.008104 where: bonds (distance) C4'-P energy: -45.530 bonds (distance) P-C4' energy: -46.374 flat angles C4'-P-C4' energy: -53.225 flat angles P-C4'-P energy: -33.803 tors. eta vs tors. theta energy: -64.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 91 Temperature: 1.050000 Total energy: -647.772440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.772440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.772440 (E_RNA) where: Base-Base interactions energy: -400.768 where: short stacking energy: -204.645 Base-Backbone interact. energy: -0.436 local terms energy: -246.567527 where: bonds (distance) C4'-P energy: -52.357 bonds (distance) P-C4' energy: -47.853 flat angles C4'-P-C4' energy: -52.393 flat angles P-C4'-P energy: -34.959 tors. eta vs tors. theta energy: -59.006 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: 7 ===================================== Write number: 91 Temperature: 1.100000 Total energy: -613.567172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.567172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.567172 (E_RNA) where: Base-Base interactions energy: -404.294 where: short stacking energy: -181.138 Base-Backbone interact. energy: 0.889 local terms energy: -210.162334 where: bonds (distance) C4'-P energy: -35.731 bonds (distance) P-C4' energy: -45.170 flat angles C4'-P-C4' energy: -45.618 flat angles P-C4'-P energy: -22.846 tors. eta vs tors. theta energy: -60.797 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: 3 ===================================== Write number: 91 Temperature: 1.150000 Total energy: -613.919542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.919542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.919542 (E_RNA) where: Base-Base interactions energy: -401.427 where: short stacking energy: -181.465 Base-Backbone interact. energy: -0.409 local terms energy: -212.083473 where: bonds (distance) C4'-P energy: -39.270 bonds (distance) P-C4' energy: -38.659 flat angles C4'-P-C4' energy: -45.623 flat angles P-C4'-P energy: -33.496 tors. eta vs tors. theta energy: -55.036 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: 7, replica: 1 ===================================== Write number: 91 Temperature: 1.200000 Total energy: -525.909610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.909610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.909610 (E_RNA) where: Base-Base interactions energy: -341.320 where: short stacking energy: -169.982 Base-Backbone interact. energy: 3.705 local terms energy: -188.294374 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -35.910 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -25.898 tors. eta vs tors. theta energy: -41.677 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: 91 Temperature: 1.250000 Total energy: -439.674069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.674069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.674069 (E_RNA) where: Base-Base interactions energy: -286.307 where: short stacking energy: -125.307 Base-Backbone interact. energy: -0.284 local terms energy: -153.083401 where: bonds (distance) C4'-P energy: -48.447 bonds (distance) P-C4' energy: -28.845 flat angles C4'-P-C4' energy: -34.206 flat angles P-C4'-P energy: -20.721 tors. eta vs tors. theta energy: -20.865 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: 9, replica: 6 ===================================== Write number: 91 Temperature: 1.300000 Total energy: -418.623082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.623082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.623082 (E_RNA) where: Base-Base interactions energy: -254.476 where: short stacking energy: -124.431 Base-Backbone interact. energy: -0.194 local terms energy: -163.952571 where: bonds (distance) C4'-P energy: -28.474 bonds (distance) P-C4' energy: -50.692 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -20.945 tors. eta vs tors. theta energy: -26.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 91 Temperature: 1.350000 Total energy: -206.999072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.999072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.999072 (E_RNA) where: Base-Base interactions energy: -74.298 where: short stacking energy: -68.134 Base-Backbone interact. energy: -1.190 local terms energy: -131.511007 where: bonds (distance) C4'-P energy: -45.993 bonds (distance) P-C4' energy: -29.989 flat angles C4'-P-C4' energy: -37.798 flat angles P-C4'-P energy: -14.757 tors. eta vs tors. theta energy: -2.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 92 Temperature: 0.900000 Total energy: -774.552852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.552852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.552852 (E_RNA) where: Base-Base interactions energy: -538.123 where: short stacking energy: -222.291 Base-Backbone interact. energy: -1.502 local terms energy: -234.927458 where: bonds (distance) C4'-P energy: -43.683 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -54.168 flat angles P-C4'-P energy: -23.671 tors. eta vs tors. theta energy: -66.924 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: 9 ===================================== Write number: 92 Temperature: 0.950000 Total energy: -720.214806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.214806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.214806 (E_RNA) where: Base-Base interactions energy: -490.291 where: short stacking energy: -207.125 Base-Backbone interact. energy: -0.594 local terms energy: -229.329699 where: bonds (distance) C4'-P energy: -45.304 bonds (distance) P-C4' energy: -47.802 flat angles C4'-P-C4' energy: -47.920 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -52.988 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: 3, replica: 8 ===================================== Write number: 92 Temperature: 1.000000 Total energy: -763.542798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.542798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.542798 (E_RNA) where: Base-Base interactions energy: -518.699 where: short stacking energy: -234.705 Base-Backbone interact. energy: -0.135 local terms energy: -244.708087 where: bonds (distance) C4'-P energy: -41.934 bonds (distance) P-C4' energy: -48.744 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -34.733 tors. eta vs tors. theta energy: -71.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 92 Temperature: 1.050000 Total energy: -660.549038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.549038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.549038 (E_RNA) where: Base-Base interactions energy: -453.373 where: short stacking energy: -188.171 Base-Backbone interact. energy: -1.518 local terms energy: -205.658170 where: bonds (distance) C4'-P energy: -38.664 bonds (distance) P-C4' energy: -40.081 flat angles C4'-P-C4' energy: -46.352 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -51.833 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: 7 ===================================== Write number: 92 Temperature: 1.100000 Total energy: -614.535700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.535700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.535700 (E_RNA) where: Base-Base interactions energy: -414.415 where: short stacking energy: -197.312 Base-Backbone interact. energy: -0.742 local terms energy: -199.378719 where: bonds (distance) C4'-P energy: -46.261 bonds (distance) P-C4' energy: -32.470 flat angles C4'-P-C4' energy: -42.834 flat angles P-C4'-P energy: -23.733 tors. eta vs tors. theta energy: -54.081 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: 6, replica: 3 ===================================== Write number: 92 Temperature: 1.150000 Total energy: -569.886815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.886815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.886815 (E_RNA) where: Base-Base interactions energy: -380.477 where: short stacking energy: -140.698 Base-Backbone interact. energy: -1.964 local terms energy: -187.445699 where: bonds (distance) C4'-P energy: -40.136 bonds (distance) P-C4' energy: -32.189 flat angles C4'-P-C4' energy: -47.794 flat angles P-C4'-P energy: -22.415 tors. eta vs tors. theta energy: -44.911 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: 7, replica: 5 ===================================== Write number: 92 Temperature: 1.200000 Total energy: -464.522886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.522886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.522886 (E_RNA) where: Base-Base interactions energy: -292.151 where: short stacking energy: -127.480 Base-Backbone interact. energy: -0.498 local terms energy: -171.873033 where: bonds (distance) C4'-P energy: -43.986 bonds (distance) P-C4' energy: -32.556 flat angles C4'-P-C4' energy: -43.606 flat angles P-C4'-P energy: -21.987 tors. eta vs tors. theta energy: -29.737 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 92 Temperature: 1.250000 Total energy: -508.468883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.468883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.468883 (E_RNA) where: Base-Base interactions energy: -331.511 where: short stacking energy: -152.823 Base-Backbone interact. energy: 0.018 local terms energy: -176.975885 where: bonds (distance) C4'-P energy: -30.941 bonds (distance) P-C4' energy: -34.453 flat angles C4'-P-C4' energy: -38.841 flat angles P-C4'-P energy: -26.557 tors. eta vs tors. theta energy: -46.184 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: 9, replica: 6 ===================================== Write number: 92 Temperature: 1.300000 Total energy: -405.925234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.925234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.925234 (E_RNA) where: Base-Base interactions energy: -251.092 where: short stacking energy: -122.352 Base-Backbone interact. energy: -0.646 local terms energy: -154.187006 where: bonds (distance) C4'-P energy: -37.936 bonds (distance) P-C4' energy: -35.902 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -24.209 tors. eta vs tors. theta energy: -22.924 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: 10, replica: 2 ===================================== Write number: 92 Temperature: 1.350000 Total energy: -250.815869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.815869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.815869 (E_RNA) where: Base-Base interactions energy: -108.416 where: short stacking energy: -59.799 Base-Backbone interact. energy: 2.942 local terms energy: -145.340975 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -46.075 flat angles C4'-P-C4' energy: -30.806 flat angles P-C4'-P energy: -26.643 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: 1, replica: 10 ===================================== Write number: 93 Temperature: 0.900000 Total energy: -778.883354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.883354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.883354 (E_RNA) where: Base-Base interactions energy: -528.391 where: short stacking energy: -216.674 Base-Backbone interact. energy: -1.207 local terms energy: -249.285518 where: bonds (distance) C4'-P energy: -50.227 bonds (distance) P-C4' energy: -51.897 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -34.712 tors. eta vs tors. theta energy: -61.033 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: 8 ===================================== Write number: 93 Temperature: 0.950000 Total energy: -752.214682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.214682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.214682 (E_RNA) where: Base-Base interactions energy: -498.088 where: short stacking energy: -217.549 Base-Backbone interact. energy: -0.021 local terms energy: -254.105857 where: bonds (distance) C4'-P energy: -47.762 bonds (distance) P-C4' energy: -48.090 flat angles C4'-P-C4' energy: -50.518 flat angles P-C4'-P energy: -37.192 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: 3, replica: 9 ===================================== Write number: 93 Temperature: 1.000000 Total energy: -719.424078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.424078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.424078 (E_RNA) where: Base-Base interactions energy: -487.899 where: short stacking energy: -189.368 Base-Backbone interact. energy: -0.882 local terms energy: -230.642859 where: bonds (distance) C4'-P energy: -36.663 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -54.852 flat angles P-C4'-P energy: -31.830 tors. eta vs tors. theta energy: -58.462 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: 4, replica: 4 ===================================== Write number: 93 Temperature: 1.050000 Total energy: -681.330567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.330567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.330567 (E_RNA) where: Base-Base interactions energy: -467.046 where: short stacking energy: -204.785 Base-Backbone interact. energy: -1.347 local terms energy: -212.937597 where: bonds (distance) C4'-P energy: -32.062 bonds (distance) P-C4' energy: -40.505 flat angles C4'-P-C4' energy: -50.412 flat angles P-C4'-P energy: -30.593 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: 5, replica: 7 ===================================== Write number: 93 Temperature: 1.100000 Total energy: -618.400667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.400667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.400667 (E_RNA) where: Base-Base interactions energy: -416.756 where: short stacking energy: -190.468 Base-Backbone interact. energy: 0.905 local terms energy: -202.550416 where: bonds (distance) C4'-P energy: -43.280 bonds (distance) P-C4' energy: -44.468 flat angles C4'-P-C4' energy: -39.688 flat angles P-C4'-P energy: -24.461 tors. eta vs tors. theta energy: -50.653 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: 6, replica: 3 ===================================== Write number: 93 Temperature: 1.150000 Total energy: -555.408936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.408936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.408936 (E_RNA) where: Base-Base interactions energy: -351.962 where: short stacking energy: -167.113 Base-Backbone interact. energy: 0.682 local terms energy: -204.128843 where: bonds (distance) C4'-P energy: -35.137 bonds (distance) P-C4' energy: -41.733 flat angles C4'-P-C4' energy: -46.604 flat angles P-C4'-P energy: -32.692 tors. eta vs tors. theta energy: -47.962 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: 7, replica: 5 ===================================== Write number: 93 Temperature: 1.200000 Total energy: -475.790302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.790302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.790302 (E_RNA) where: Base-Base interactions energy: -311.604 where: short stacking energy: -147.416 Base-Backbone interact. energy: 0.481 local terms energy: -164.667077 where: bonds (distance) C4'-P energy: -31.505 bonds (distance) P-C4' energy: -42.348 flat angles C4'-P-C4' energy: -34.414 flat angles P-C4'-P energy: -27.500 tors. eta vs tors. theta energy: -28.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 93 Temperature: 1.250000 Total energy: -513.611393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.611393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.611393 (E_RNA) where: Base-Base interactions energy: -330.408 where: short stacking energy: -156.775 Base-Backbone interact. energy: 0.944 local terms energy: -184.147220 where: bonds (distance) C4'-P energy: -31.225 bonds (distance) P-C4' energy: -36.583 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -25.795 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: 9, replica: 6 ===================================== Write number: 93 Temperature: 1.300000 Total energy: -370.240143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.240143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.240143 (E_RNA) where: Base-Base interactions energy: -219.680 where: short stacking energy: -105.289 Base-Backbone interact. energy: -2.517 local terms energy: -148.043286 where: bonds (distance) C4'-P energy: -35.890 bonds (distance) P-C4' energy: -38.961 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -21.223 tors. eta vs tors. theta energy: -12.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 93 Temperature: 1.350000 Total energy: -267.710671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.710671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.710671 (E_RNA) where: Base-Base interactions energy: -140.664 where: short stacking energy: -73.885 Base-Backbone interact. energy: -0.751 local terms energy: -126.295563 where: bonds (distance) C4'-P energy: -30.161 bonds (distance) P-C4' energy: -39.942 flat angles C4'-P-C4' energy: -23.854 flat angles P-C4'-P energy: -22.899 tors. eta vs tors. theta energy: -9.438 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: 1, replica: 10 ===================================== Write number: 94 Temperature: 0.900000 Total energy: -770.710574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.710574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.710574 (E_RNA) where: Base-Base interactions energy: -531.293 where: short stacking energy: -217.507 Base-Backbone interact. energy: -1.349 local terms energy: -238.068477 where: bonds (distance) C4'-P energy: -43.859 bonds (distance) P-C4' energy: -48.705 flat angles C4'-P-C4' energy: -43.653 flat angles P-C4'-P energy: -32.083 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: 2, replica: 8 ===================================== Write number: 94 Temperature: 0.950000 Total energy: -752.130187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.130187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.130187 (E_RNA) where: Base-Base interactions energy: -499.711 where: short stacking energy: -229.579 Base-Backbone interact. energy: -0.332 local terms energy: -252.086767 where: bonds (distance) C4'-P energy: -46.187 bonds (distance) P-C4' energy: -50.894 flat angles C4'-P-C4' energy: -47.944 flat angles P-C4'-P energy: -35.573 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: 9 ===================================== Write number: 94 Temperature: 1.000000 Total energy: -725.821145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.821145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.821145 (E_RNA) where: Base-Base interactions energy: -498.811 where: short stacking energy: -204.836 Base-Backbone interact. energy: -0.530 local terms energy: -226.479666 where: bonds (distance) C4'-P energy: -45.191 bonds (distance) P-C4' energy: -44.748 flat angles C4'-P-C4' energy: -49.788 flat angles P-C4'-P energy: -35.283 tors. eta vs tors. theta energy: -51.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 94 Temperature: 1.050000 Total energy: -680.117241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.117241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.117241 (E_RNA) where: Base-Base interactions energy: -462.778 where: short stacking energy: -201.114 Base-Backbone interact. energy: -1.595 local terms energy: -215.743937 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -42.775 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -22.864 tors. eta vs tors. theta energy: -62.785 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 94 Temperature: 1.100000 Total energy: -652.565649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.565649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.565649 (E_RNA) where: Base-Base interactions energy: -445.624 where: short stacking energy: -200.645 Base-Backbone interact. energy: -0.107 local terms energy: -206.834516 where: bonds (distance) C4'-P energy: -35.470 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -39.792 flat angles P-C4'-P energy: -27.167 tors. eta vs tors. theta energy: -56.808 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: 3 ===================================== Write number: 94 Temperature: 1.150000 Total energy: -542.894702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.894702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.894702 (E_RNA) where: Base-Base interactions energy: -353.222 where: short stacking energy: -161.444 Base-Backbone interact. energy: -0.610 local terms energy: -189.063223 where: bonds (distance) C4'-P energy: -42.065 bonds (distance) P-C4' energy: -35.718 flat angles C4'-P-C4' energy: -45.499 flat angles P-C4'-P energy: -24.505 tors. eta vs tors. theta energy: -41.276 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 94 Temperature: 1.200000 Total energy: -510.659115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.659115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.659115 (E_RNA) where: Base-Base interactions energy: -316.574 where: short stacking energy: -159.696 Base-Backbone interact. energy: -1.314 local terms energy: -192.771253 where: bonds (distance) C4'-P energy: -36.156 bonds (distance) P-C4' energy: -40.348 flat angles C4'-P-C4' energy: -42.269 flat angles P-C4'-P energy: -29.303 tors. eta vs tors. theta energy: -44.696 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: 8, replica: 5 ===================================== Write number: 94 Temperature: 1.250000 Total energy: -440.951209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.951209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.951209 (E_RNA) where: Base-Base interactions energy: -286.535 where: short stacking energy: -114.598 Base-Backbone interact. energy: -0.346 local terms energy: -154.069616 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -39.488 flat angles C4'-P-C4' energy: -37.143 flat angles P-C4'-P energy: -23.219 tors. eta vs tors. theta energy: -19.808 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: 9, replica: 6 ===================================== Write number: 94 Temperature: 1.300000 Total energy: -389.703770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.703770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.703770 (E_RNA) where: Base-Base interactions energy: -227.087 where: short stacking energy: -120.185 Base-Backbone interact. energy: 0.702 local terms energy: -163.318503 where: bonds (distance) C4'-P energy: -25.452 bonds (distance) P-C4' energy: -35.217 flat angles C4'-P-C4' energy: -44.713 flat angles P-C4'-P energy: -29.726 tors. eta vs tors. theta energy: -28.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 94 Temperature: 1.350000 Total energy: -266.065938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.065938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.065938 (E_RNA) where: Base-Base interactions energy: -130.030 where: short stacking energy: -88.103 Base-Backbone interact. energy: -1.035 local terms energy: -135.001305 where: bonds (distance) C4'-P energy: -37.719 bonds (distance) P-C4' energy: -40.405 flat angles C4'-P-C4' energy: -37.263 flat angles P-C4'-P energy: -14.333 tors. eta vs tors. theta energy: -5.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 95 Temperature: 0.900000 Total energy: -786.837501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.837501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.837501 (E_RNA) where: Base-Base interactions energy: -539.719 where: short stacking energy: -233.461 Base-Backbone interact. energy: 0.356 local terms energy: -247.473899 where: bonds (distance) C4'-P energy: -46.336 bonds (distance) P-C4' energy: -43.925 flat angles C4'-P-C4' energy: -56.896 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -64.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 95 Temperature: 0.950000 Total energy: -730.237289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.237289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.237289 (E_RNA) where: Base-Base interactions energy: -505.262 where: short stacking energy: -220.266 Base-Backbone interact. energy: -0.824 local terms energy: -224.150930 where: bonds (distance) C4'-P energy: -43.077 bonds (distance) P-C4' energy: -42.460 flat angles C4'-P-C4' energy: -49.358 flat angles P-C4'-P energy: -30.404 tors. eta vs tors. theta energy: -58.852 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: 3, replica: 8 ===================================== Write number: 95 Temperature: 1.000000 Total energy: -731.787200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.787200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.787200 (E_RNA) where: Base-Base interactions energy: -490.162 where: short stacking energy: -221.602 Base-Backbone interact. energy: 0.175 local terms energy: -241.800078 where: bonds (distance) C4'-P energy: -39.853 bonds (distance) P-C4' energy: -46.644 flat angles C4'-P-C4' energy: -51.448 flat angles P-C4'-P energy: -33.878 tors. eta vs tors. theta energy: -69.978 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: 4 ===================================== Write number: 95 Temperature: 1.050000 Total energy: -673.858998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.858998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.858998 (E_RNA) where: Base-Base interactions energy: -458.975 where: short stacking energy: -192.761 Base-Backbone interact. energy: 0.154 local terms energy: -215.038536 where: bonds (distance) C4'-P energy: -55.954 bonds (distance) P-C4' energy: -40.008 flat angles C4'-P-C4' energy: -38.174 flat angles P-C4'-P energy: -29.114 tors. eta vs tors. theta energy: -51.789 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: 7 ===================================== Write number: 95 Temperature: 1.100000 Total energy: -635.776984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.776984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.776984 (E_RNA) where: Base-Base interactions energy: -409.124 where: short stacking energy: -183.112 Base-Backbone interact. energy: -0.318 local terms energy: -226.334630 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -50.937 flat angles C4'-P-C4' energy: -48.755 flat angles P-C4'-P energy: -28.899 tors. eta vs tors. theta energy: -54.637 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: 1 ===================================== Write number: 95 Temperature: 1.150000 Total energy: -541.349363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.349363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.349363 (E_RNA) where: Base-Base interactions energy: -345.965 where: short stacking energy: -168.462 Base-Backbone interact. energy: -0.241 local terms energy: -195.143301 where: bonds (distance) C4'-P energy: -30.524 bonds (distance) P-C4' energy: -38.648 flat angles C4'-P-C4' energy: -47.815 flat angles P-C4'-P energy: -25.764 tors. eta vs tors. theta energy: -52.392 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: 7, replica: 3 ===================================== Write number: 95 Temperature: 1.200000 Total energy: -520.352792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.352792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.352792 (E_RNA) where: Base-Base interactions energy: -330.240 where: short stacking energy: -153.332 Base-Backbone interact. energy: -0.592 local terms energy: -189.521016 where: bonds (distance) C4'-P energy: -40.050 bonds (distance) P-C4' energy: -49.161 flat angles C4'-P-C4' energy: -41.983 flat angles P-C4'-P energy: -18.742 tors. eta vs tors. theta energy: -39.586 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: 8, replica: 5 ===================================== Write number: 95 Temperature: 1.250000 Total energy: -476.593166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.593166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.593166 (E_RNA) where: Base-Base interactions energy: -319.274 where: short stacking energy: -145.584 Base-Backbone interact. energy: -0.207 local terms energy: -157.112495 where: bonds (distance) C4'-P energy: -35.570 bonds (distance) P-C4' energy: -39.174 flat angles C4'-P-C4' energy: -30.039 flat angles P-C4'-P energy: -21.301 tors. eta vs tors. theta energy: -31.029 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: 6 ===================================== Write number: 95 Temperature: 1.300000 Total energy: -346.142183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.142183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.142183 (E_RNA) where: Base-Base interactions energy: -211.667 where: short stacking energy: -96.456 Base-Backbone interact. energy: -1.259 local terms energy: -133.215847 where: bonds (distance) C4'-P energy: -31.905 bonds (distance) P-C4' energy: -40.185 flat angles C4'-P-C4' energy: -32.780 flat angles P-C4'-P energy: -15.564 tors. eta vs tors. theta energy: -12.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 95 Temperature: 1.350000 Total energy: -196.294483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.294483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.294483 (E_RNA) where: Base-Base interactions energy: -77.702 where: short stacking energy: -75.197 Base-Backbone interact. energy: -1.210 local terms energy: -117.382386 where: bonds (distance) C4'-P energy: -31.990 bonds (distance) P-C4' energy: -35.866 flat angles C4'-P-C4' energy: -32.711 flat angles P-C4'-P energy: -22.654 tors. eta vs tors. theta energy: 5.838 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: 10 ===================================== Write number: 96 Temperature: 0.900000 Total energy: -760.812253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.812253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.812253 (E_RNA) where: Base-Base interactions energy: -518.170 where: short stacking energy: -219.114 Base-Backbone interact. energy: -1.127 local terms energy: -241.515417 where: bonds (distance) C4'-P energy: -43.238 bonds (distance) P-C4' energy: -42.659 flat angles C4'-P-C4' energy: -51.315 flat angles P-C4'-P energy: -36.905 tors. eta vs tors. theta energy: -67.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 96 Temperature: 0.950000 Total energy: -725.953326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.953326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.953326 (E_RNA) where: Base-Base interactions energy: -502.616 where: short stacking energy: -223.074 Base-Backbone interact. energy: -0.538 local terms energy: -222.799335 where: bonds (distance) C4'-P energy: -38.396 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -35.219 tors. eta vs tors. theta energy: -63.807 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: 8 ===================================== Write number: 96 Temperature: 1.000000 Total energy: -744.176336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.176336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.176336 (E_RNA) where: Base-Base interactions energy: -502.847 where: short stacking energy: -224.800 Base-Backbone interact. energy: -1.598 local terms energy: -239.730777 where: bonds (distance) C4'-P energy: -45.872 bonds (distance) P-C4' energy: -50.745 flat angles C4'-P-C4' energy: -47.871 flat angles P-C4'-P energy: -29.498 tors. eta vs tors. theta energy: -65.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 96 Temperature: 1.050000 Total energy: -652.043919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.043919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.043919 (E_RNA) where: Base-Base interactions energy: -423.803 where: short stacking energy: -191.790 Base-Backbone interact. energy: 0.960 local terms energy: -229.200434 where: bonds (distance) C4'-P energy: -45.384 bonds (distance) P-C4' energy: -47.287 flat angles C4'-P-C4' energy: -47.538 flat angles P-C4'-P energy: -34.048 tors. eta vs tors. theta energy: -54.944 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: 5, replica: 7 ===================================== Write number: 96 Temperature: 1.100000 Total energy: -613.479728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.479728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.479728 (E_RNA) where: Base-Base interactions energy: -409.015 where: short stacking energy: -180.598 Base-Backbone interact. energy: 0.774 local terms energy: -205.238692 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -37.470 flat angles C4'-P-C4' energy: -45.073 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -52.402 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: 1 ===================================== Write number: 96 Temperature: 1.150000 Total energy: -545.199368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.199368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.199368 (E_RNA) where: Base-Base interactions energy: -343.228 where: short stacking energy: -177.887 Base-Backbone interact. energy: -0.106 local terms energy: -201.865692 where: bonds (distance) C4'-P energy: -42.482 bonds (distance) P-C4' energy: -47.568 flat angles C4'-P-C4' energy: -37.215 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -43.984 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: 3 ===================================== Write number: 96 Temperature: 1.200000 Total energy: -515.401541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.401541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.401541 (E_RNA) where: Base-Base interactions energy: -338.079 where: short stacking energy: -151.497 Base-Backbone interact. energy: 2.060 local terms energy: -179.382213 where: bonds (distance) C4'-P energy: -42.497 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -32.418 flat angles P-C4'-P energy: -24.761 tors. eta vs tors. theta energy: -37.185 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: 8, replica: 5 ===================================== Write number: 96 Temperature: 1.250000 Total energy: -429.668429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.668429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.668429 (E_RNA) where: Base-Base interactions energy: -284.783 where: short stacking energy: -120.764 Base-Backbone interact. energy: 0.196 local terms energy: -145.081925 where: bonds (distance) C4'-P energy: -24.416 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -35.070 flat angles P-C4'-P energy: -29.335 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: 6 ===================================== Write number: 96 Temperature: 1.300000 Total energy: -363.234134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.234134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.234134 (E_RNA) where: Base-Base interactions energy: -219.339 where: short stacking energy: -110.671 Base-Backbone interact. energy: -0.878 local terms energy: -143.017667 where: bonds (distance) C4'-P energy: -30.948 bonds (distance) P-C4' energy: -37.781 flat angles C4'-P-C4' energy: -42.498 flat angles P-C4'-P energy: -25.242 tors. eta vs tors. theta energy: -6.548 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 96 Temperature: 1.350000 Total energy: -201.299578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.299578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.299578 (E_RNA) where: Base-Base interactions energy: -68.784 where: short stacking energy: -63.592 Base-Backbone interact. energy: 1.266 local terms energy: -133.780881 where: bonds (distance) C4'-P energy: -43.102 bonds (distance) P-C4' energy: -42.609 flat angles C4'-P-C4' energy: -32.665 flat angles P-C4'-P energy: -16.206 tors. eta vs tors. theta energy: 0.801 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: 1, replica: 10 ===================================== Write number: 97 Temperature: 0.900000 Total energy: -763.438793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.438793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.438793 (E_RNA) where: Base-Base interactions energy: -511.347 where: short stacking energy: -204.738 Base-Backbone interact. energy: -0.727 local terms energy: -251.364407 where: bonds (distance) C4'-P energy: -47.131 bonds (distance) P-C4' energy: -49.011 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -39.029 tors. eta vs tors. theta energy: -65.118 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: 2, replica: 8 ===================================== Write number: 97 Temperature: 0.950000 Total energy: -756.213798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.213798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.213798 (E_RNA) where: Base-Base interactions energy: -519.061 where: short stacking energy: -234.560 Base-Backbone interact. energy: -0.692 local terms energy: -236.459952 where: bonds (distance) C4'-P energy: -37.800 bonds (distance) P-C4' energy: -48.397 flat angles C4'-P-C4' energy: -48.280 flat angles P-C4'-P energy: -33.367 tors. eta vs tors. theta energy: -68.617 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: 9 ===================================== Write number: 97 Temperature: 1.000000 Total energy: -708.501960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.501960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.501960 (E_RNA) where: Base-Base interactions energy: -482.466 where: short stacking energy: -218.187 Base-Backbone interact. energy: -1.195 local terms energy: -224.840550 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -38.837 flat angles C4'-P-C4' energy: -49.385 flat angles P-C4'-P energy: -28.763 tors. eta vs tors. theta energy: -63.273 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: 4, replica: 4 ===================================== Write number: 97 Temperature: 1.050000 Total energy: -658.792290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.792290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.792290 (E_RNA) where: Base-Base interactions energy: -442.209 where: short stacking energy: -198.828 Base-Backbone interact. energy: -2.850 local terms energy: -213.733451 where: bonds (distance) C4'-P energy: -41.002 bonds (distance) P-C4' energy: -44.649 flat angles C4'-P-C4' energy: -47.729 flat angles P-C4'-P energy: -30.820 tors. eta vs tors. theta energy: -49.535 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: 7 ===================================== Write number: 97 Temperature: 1.100000 Total energy: -629.709981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.709981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.709981 (E_RNA) where: Base-Base interactions energy: -430.846 where: short stacking energy: -175.421 Base-Backbone interact. energy: 1.385 local terms energy: -200.248363 where: bonds (distance) C4'-P energy: -32.765 bonds (distance) P-C4' energy: -46.416 flat angles C4'-P-C4' energy: -44.224 flat angles P-C4'-P energy: -25.452 tors. eta vs tors. theta energy: -51.390 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: 3 ===================================== Write number: 97 Temperature: 1.150000 Total energy: -539.314227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.314227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.314227 (E_RNA) where: Base-Base interactions energy: -348.908 where: short stacking energy: -177.401 Base-Backbone interact. energy: -0.209 local terms energy: -190.197413 where: bonds (distance) C4'-P energy: -41.554 bonds (distance) P-C4' energy: -38.353 flat angles C4'-P-C4' energy: -39.414 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -43.885 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: 1 ===================================== Write number: 97 Temperature: 1.200000 Total energy: -477.751528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.751528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.751528 (E_RNA) where: Base-Base interactions energy: -308.872 where: short stacking energy: -136.622 Base-Backbone interact. energy: 3.657 local terms energy: -172.536460 where: bonds (distance) C4'-P energy: -39.221 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -26.015 tors. eta vs tors. theta energy: -27.384 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: 5 ===================================== Write number: 97 Temperature: 1.250000 Total energy: -463.275566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.275566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.275566 (E_RNA) where: Base-Base interactions energy: -299.582 where: short stacking energy: -148.041 Base-Backbone interact. energy: -0.207 local terms energy: -163.486543 where: bonds (distance) C4'-P energy: -36.540 bonds (distance) P-C4' energy: -34.797 flat angles C4'-P-C4' energy: -38.301 flat angles P-C4'-P energy: -31.913 tors. eta vs tors. theta energy: -21.935 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: 9, replica: 6 ===================================== Write number: 97 Temperature: 1.300000 Total energy: -366.391196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.391196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.391196 (E_RNA) where: Base-Base interactions energy: -203.025 where: short stacking energy: -101.584 Base-Backbone interact. energy: -0.162 local terms energy: -163.204871 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -43.418 flat angles C4'-P-C4' energy: -45.485 flat angles P-C4'-P energy: -17.141 tors. eta vs tors. theta energy: -15.851 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: 10, replica: 2 ===================================== Write number: 97 Temperature: 1.350000 Total energy: -192.091867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.091867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.091867 (E_RNA) where: Base-Base interactions energy: -75.427 where: short stacking energy: -60.166 Base-Backbone interact. energy: 10.823 local terms energy: -127.488439 where: bonds (distance) C4'-P energy: -28.323 bonds (distance) P-C4' energy: -47.030 flat angles C4'-P-C4' energy: -34.254 flat angles P-C4'-P energy: -19.152 tors. eta vs tors. theta energy: 1.270 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: 1, replica: 10 ===================================== Write number: 98 Temperature: 0.900000 Total energy: -780.050845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.050845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.050845 (E_RNA) where: Base-Base interactions energy: -528.132 where: short stacking energy: -210.754 Base-Backbone interact. energy: -0.298 local terms energy: -251.621328 where: bonds (distance) C4'-P energy: -48.017 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -52.686 flat angles P-C4'-P energy: -31.201 tors. eta vs tors. theta energy: -70.488 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: 2, replica: 8 ===================================== Write number: 98 Temperature: 0.950000 Total energy: -753.877755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.877755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.877755 (E_RNA) where: Base-Base interactions energy: -511.258 where: short stacking energy: -229.730 Base-Backbone interact. energy: -0.749 local terms energy: -241.870708 where: bonds (distance) C4'-P energy: -48.328 bonds (distance) P-C4' energy: -47.613 flat angles C4'-P-C4' energy: -47.904 flat angles P-C4'-P energy: -31.761 tors. eta vs tors. theta energy: -66.264 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: 3, replica: 9 ===================================== Write number: 98 Temperature: 1.000000 Total energy: -718.956600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.956600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.956600 (E_RNA) where: Base-Base interactions energy: -496.851 where: short stacking energy: -218.378 Base-Backbone interact. energy: 0.047 local terms energy: -222.152062 where: bonds (distance) C4'-P energy: -36.460 bonds (distance) P-C4' energy: -47.452 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -30.666 tors. eta vs tors. theta energy: -60.462 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: 4, replica: 4 ===================================== Write number: 98 Temperature: 1.050000 Total energy: -647.607155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.607155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.607155 (E_RNA) where: Base-Base interactions energy: -444.494 where: short stacking energy: -193.755 Base-Backbone interact. energy: -1.288 local terms energy: -201.825807 where: bonds (distance) C4'-P energy: -39.950 bonds (distance) P-C4' energy: -40.026 flat angles C4'-P-C4' energy: -43.026 flat angles P-C4'-P energy: -28.464 tors. eta vs tors. theta energy: -50.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 98 Temperature: 1.100000 Total energy: -611.017547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.017547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.017547 (E_RNA) where: Base-Base interactions energy: -424.912 where: short stacking energy: -169.551 Base-Backbone interact. energy: 3.073 local terms energy: -189.178678 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -31.042 flat angles C4'-P-C4' energy: -44.706 flat angles P-C4'-P energy: -27.160 tors. eta vs tors. theta energy: -48.400 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: 3 ===================================== Write number: 98 Temperature: 1.150000 Total energy: -518.214437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.214437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.214437 (E_RNA) where: Base-Base interactions energy: -334.399 where: short stacking energy: -147.865 Base-Backbone interact. energy: -0.247 local terms energy: -183.568016 where: bonds (distance) C4'-P energy: -32.982 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -47.550 flat angles P-C4'-P energy: -31.435 tors. eta vs tors. theta energy: -33.274 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: 7, replica: 5 ===================================== Write number: 98 Temperature: 1.200000 Total energy: -475.658639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.658639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.658639 (E_RNA) where: Base-Base interactions energy: -290.737 where: short stacking energy: -130.728 Base-Backbone interact. energy: -1.038 local terms energy: -183.884327 where: bonds (distance) C4'-P energy: -33.796 bonds (distance) P-C4' energy: -45.360 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -35.172 tors. eta vs tors. theta energy: -26.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 98 Temperature: 1.250000 Total energy: -449.189683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.189683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.189683 (E_RNA) where: Base-Base interactions energy: -284.655 where: short stacking energy: -132.742 Base-Backbone interact. energy: 1.066 local terms energy: -165.600474 where: bonds (distance) C4'-P energy: -32.240 bonds (distance) P-C4' energy: -35.990 flat angles C4'-P-C4' energy: -37.003 flat angles P-C4'-P energy: -33.263 tors. eta vs tors. theta energy: -27.105 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 98 Temperature: 1.300000 Total energy: -350.470278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.470278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.470278 (E_RNA) where: Base-Base interactions energy: -196.511 where: short stacking energy: -90.173 Base-Backbone interact. energy: -1.320 local terms energy: -152.638945 where: bonds (distance) C4'-P energy: -41.239 bonds (distance) P-C4' energy: -32.582 flat angles C4'-P-C4' energy: -43.727 flat angles P-C4'-P energy: -23.196 tors. eta vs tors. theta energy: -11.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 98 Temperature: 1.350000 Total energy: -228.447895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.447895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.447895 (E_RNA) where: Base-Base interactions energy: -100.158 where: short stacking energy: -57.213 Base-Backbone interact. energy: 4.681 local terms energy: -132.971343 where: bonds (distance) C4'-P energy: -38.639 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -35.582 flat angles P-C4'-P energy: -21.094 tors. eta vs tors. theta energy: 1.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 99 Temperature: 0.900000 Total energy: -778.890123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.890123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.890123 (E_RNA) where: Base-Base interactions energy: -539.348 where: short stacking energy: -221.735 Base-Backbone interact. energy: -0.473 local terms energy: -239.068889 where: bonds (distance) C4'-P energy: -49.679 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -50.034 flat angles P-C4'-P energy: -34.204 tors. eta vs tors. theta energy: -63.791 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 99 Temperature: 0.950000 Total energy: -753.111779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.111779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.111779 (E_RNA) where: Base-Base interactions energy: -510.661 where: short stacking energy: -231.648 Base-Backbone interact. energy: -0.235 local terms energy: -242.215844 where: bonds (distance) C4'-P energy: -44.805 bonds (distance) P-C4' energy: -39.362 flat angles C4'-P-C4' energy: -51.751 flat angles P-C4'-P energy: -40.892 tors. eta vs tors. theta energy: -65.406 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: 9 ===================================== Write number: 99 Temperature: 1.000000 Total energy: -703.974151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.974151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.974151 (E_RNA) where: Base-Base interactions energy: -470.401 where: short stacking energy: -218.765 Base-Backbone interact. energy: -0.668 local terms energy: -232.905739 where: bonds (distance) C4'-P energy: -40.036 bonds (distance) P-C4' energy: -40.131 flat angles C4'-P-C4' energy: -55.960 flat angles P-C4'-P energy: -31.758 tors. eta vs tors. theta energy: -65.020 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: 4, replica: 4 ===================================== Write number: 99 Temperature: 1.050000 Total energy: -651.659529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.659529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.659529 (E_RNA) where: Base-Base interactions energy: -430.667 where: short stacking energy: -194.999 Base-Backbone interact. energy: -0.995 local terms energy: -219.997310 where: bonds (distance) C4'-P energy: -42.723 bonds (distance) P-C4' energy: -41.693 flat angles C4'-P-C4' energy: -47.454 flat angles P-C4'-P energy: -26.960 tors. eta vs tors. theta energy: -61.167 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: 7 ===================================== Write number: 99 Temperature: 1.100000 Total energy: -583.719021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.719021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.719021 (E_RNA) where: Base-Base interactions energy: -379.779 where: short stacking energy: -177.642 Base-Backbone interact. energy: -0.933 local terms energy: -203.006620 where: bonds (distance) C4'-P energy: -47.495 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -40.785 flat angles P-C4'-P energy: -31.940 tors. eta vs tors. theta energy: -45.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 99 Temperature: 1.150000 Total energy: -490.746712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.746712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.746712 (E_RNA) where: Base-Base interactions energy: -314.985 where: short stacking energy: -133.151 Base-Backbone interact. energy: -0.142 local terms energy: -175.619111 where: bonds (distance) C4'-P energy: -42.506 bonds (distance) P-C4' energy: -39.593 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -24.123 tors. eta vs tors. theta energy: -26.512 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: 3 ===================================== Write number: 99 Temperature: 1.200000 Total energy: -515.063827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.063827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.063827 (E_RNA) where: Base-Base interactions energy: -321.894 where: short stacking energy: -149.035 Base-Backbone interact. energy: 0.868 local terms energy: -194.037488 where: bonds (distance) C4'-P energy: -30.151 bonds (distance) P-C4' energy: -47.034 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -40.546 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: 8, replica: 6 ===================================== Write number: 99 Temperature: 1.250000 Total energy: -371.372047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.372047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.372047 (E_RNA) where: Base-Base interactions energy: -217.340 where: short stacking energy: -115.489 Base-Backbone interact. energy: 0.189 local terms energy: -154.221851 where: bonds (distance) C4'-P energy: -40.909 bonds (distance) P-C4' energy: -40.205 flat angles C4'-P-C4' energy: -43.911 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -1.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 99 Temperature: 1.300000 Total energy: -392.496096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.496096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.496096 (E_RNA) where: Base-Base interactions energy: -232.819 where: short stacking energy: -111.681 Base-Backbone interact. energy: -0.689 local terms energy: -158.988423 where: bonds (distance) C4'-P energy: -27.597 bonds (distance) P-C4' energy: -44.352 flat angles C4'-P-C4' energy: -29.819 flat angles P-C4'-P energy: -30.643 tors. eta vs tors. theta energy: -26.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 99 Temperature: 1.350000 Total energy: -253.435691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.435691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.435691 (E_RNA) where: Base-Base interactions energy: -127.973 where: short stacking energy: -64.328 Base-Backbone interact. energy: -0.363 local terms energy: -125.099113 where: bonds (distance) C4'-P energy: -36.179 bonds (distance) P-C4' energy: -38.543 flat angles C4'-P-C4' energy: -36.856 flat angles P-C4'-P energy: -21.388 tors. eta vs tors. theta energy: 7.866 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: 10 ===================================== Write number: 100 Temperature: 0.900000 Total energy: -792.019698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.019698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.019698 (E_RNA) where: Base-Base interactions energy: -542.976 where: short stacking energy: -224.684 Base-Backbone interact. energy: -0.421 local terms energy: -248.622094 where: bonds (distance) C4'-P energy: -46.433 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -34.222 tors. eta vs tors. theta energy: -65.801 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: 8 ===================================== Write number: 100 Temperature: 0.950000 Total energy: -738.946021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.946021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.946021 (E_RNA) where: Base-Base interactions energy: -512.546 where: short stacking energy: -228.259 Base-Backbone interact. energy: -1.342 local terms energy: -225.057860 where: bonds (distance) C4'-P energy: -29.948 bonds (distance) P-C4' energy: -49.100 flat angles C4'-P-C4' energy: -48.967 flat angles P-C4'-P energy: -31.229 tors. eta vs tors. theta energy: -65.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 100 Temperature: 1.000000 Total energy: -709.462981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.462981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.462981 (E_RNA) where: Base-Base interactions energy: -490.123 where: short stacking energy: -213.810 Base-Backbone interact. energy: -0.991 local terms energy: -218.349483 where: bonds (distance) C4'-P energy: -36.823 bonds (distance) P-C4' energy: -43.350 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -61.383 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: 4 ===================================== Write number: 100 Temperature: 1.050000 Total energy: -680.508886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.508886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.508886 (E_RNA) where: Base-Base interactions energy: -462.028 where: short stacking energy: -204.580 Base-Backbone interact. energy: -0.973 local terms energy: -217.508026 where: bonds (distance) C4'-P energy: -41.242 bonds (distance) P-C4' energy: -38.338 flat angles C4'-P-C4' energy: -45.881 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -56.478 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: 5, replica: 7 ===================================== Write number: 100 Temperature: 1.100000 Total energy: -600.859097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.859097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.859097 (E_RNA) where: Base-Base interactions energy: -378.223 where: short stacking energy: -181.610 Base-Backbone interact. energy: -1.394 local terms energy: -221.242221 where: bonds (distance) C4'-P energy: -44.965 bonds (distance) P-C4' energy: -41.305 flat angles C4'-P-C4' energy: -47.542 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -54.024 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: 5 ===================================== Write number: 100 Temperature: 1.150000 Total energy: -529.237309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.237309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.237309 (E_RNA) where: Base-Base interactions energy: -354.030 where: short stacking energy: -160.554 Base-Backbone interact. energy: -1.898 local terms energy: -173.309101 where: bonds (distance) C4'-P energy: -38.790 bonds (distance) P-C4' energy: -35.405 flat angles C4'-P-C4' energy: -33.216 flat angles P-C4'-P energy: -28.126 tors. eta vs tors. theta energy: -37.771 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: 3 ===================================== Write number: 100 Temperature: 1.200000 Total energy: -502.842308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.842308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.842308 (E_RNA) where: Base-Base interactions energy: -321.399 where: short stacking energy: -154.936 Base-Backbone interact. energy: 1.789 local terms energy: -183.232160 where: bonds (distance) C4'-P energy: -38.390 bonds (distance) P-C4' energy: -48.272 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -20.757 tors. eta vs tors. theta energy: -31.613 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: 6 ===================================== Write number: 100 Temperature: 1.250000 Total energy: -394.360845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.360845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.360845 (E_RNA) where: Base-Base interactions energy: -239.427 where: short stacking energy: -118.729 Base-Backbone interact. energy: -0.393 local terms energy: -154.540726 where: bonds (distance) C4'-P energy: -37.288 bonds (distance) P-C4' energy: -38.741 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -15.540 tors. eta vs tors. theta energy: -23.718 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: 100 Temperature: 1.300000 Total energy: -383.848599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.848599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.848599 (E_RNA) where: Base-Base interactions energy: -234.555 where: short stacking energy: -127.873 Base-Backbone interact. energy: -0.292 local terms energy: -149.001314 where: bonds (distance) C4'-P energy: -32.795 bonds (distance) P-C4' energy: -22.471 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -26.891 tors. eta vs tors. theta energy: -21.567 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 100 Temperature: 1.350000 Total energy: -184.727113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -184.727113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -184.727113 (E_RNA) where: Base-Base interactions energy: -63.521 where: short stacking energy: -52.652 Base-Backbone interact. energy: 0.971 local terms energy: -122.177223 where: bonds (distance) C4'-P energy: -37.294 bonds (distance) P-C4' energy: -42.173 flat angles C4'-P-C4' energy: -30.966 flat angles P-C4'-P energy: -24.786 tors. eta vs tors. theta energy: 13.042 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: 10 ===================================== Write number: 101 Temperature: 0.900000 Total energy: -779.211428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.211428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.211428 (E_RNA) where: Base-Base interactions energy: -550.351 where: short stacking energy: -231.504 Base-Backbone interact. energy: -0.975 local terms energy: -227.885261 where: bonds (distance) C4'-P energy: -37.091 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -53.884 flat angles P-C4'-P energy: -29.419 tors. eta vs tors. theta energy: -65.596 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: 9 ===================================== Write number: 101 Temperature: 0.950000 Total energy: -715.324824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.324824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.324824 (E_RNA) where: Base-Base interactions energy: -482.189 where: short stacking energy: -199.102 Base-Backbone interact. energy: -1.283 local terms energy: -231.852935 where: bonds (distance) C4'-P energy: -43.587 bonds (distance) P-C4' energy: -47.709 flat angles C4'-P-C4' energy: -46.331 flat angles P-C4'-P energy: -36.512 tors. eta vs tors. theta energy: -57.714 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: 3, replica: 8 ===================================== Write number: 101 Temperature: 1.000000 Total energy: -733.539258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.539258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.539258 (E_RNA) where: Base-Base interactions energy: -483.548 where: short stacking energy: -216.934 Base-Backbone interact. energy: -0.338 local terms energy: -249.653565 where: bonds (distance) C4'-P energy: -41.943 bonds (distance) P-C4' energy: -52.624 flat angles C4'-P-C4' energy: -47.952 flat angles P-C4'-P energy: -42.672 tors. eta vs tors. theta energy: -64.464 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: 4, replica: 7 ===================================== Write number: 101 Temperature: 1.050000 Total energy: -635.138870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.138870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.138870 (E_RNA) where: Base-Base interactions energy: -420.529 where: short stacking energy: -187.031 Base-Backbone interact. energy: -1.413 local terms energy: -213.197129 where: bonds (distance) C4'-P energy: -42.140 bonds (distance) P-C4' energy: -52.683 flat angles C4'-P-C4' energy: -41.286 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -45.539 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 101 Temperature: 1.100000 Total energy: -625.207666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.207666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.207666 (E_RNA) where: Base-Base interactions energy: -426.179 where: short stacking energy: -191.492 Base-Backbone interact. energy: -0.583 local terms energy: -198.445021 where: bonds (distance) C4'-P energy: -39.206 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -23.442 tors. eta vs tors. theta energy: -54.095 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: 6, replica: 5 ===================================== Write number: 101 Temperature: 1.150000 Total energy: -533.711802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.711802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.711802 (E_RNA) where: Base-Base interactions energy: -337.419 where: short stacking energy: -166.031 Base-Backbone interact. energy: -0.458 local terms energy: -195.835417 where: bonds (distance) C4'-P energy: -43.178 bonds (distance) P-C4' energy: -36.768 flat angles C4'-P-C4' energy: -46.359 flat angles P-C4'-P energy: -26.670 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: 7, replica: 3 ===================================== Write number: 101 Temperature: 1.200000 Total energy: -534.351622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.351622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.351622 (E_RNA) where: Base-Base interactions energy: -332.812 where: short stacking energy: -178.792 Base-Backbone interact. energy: -0.276 local terms energy: -201.264208 where: bonds (distance) C4'-P energy: -50.117 bonds (distance) P-C4' energy: -29.441 flat angles C4'-P-C4' energy: -39.706 flat angles P-C4'-P energy: -29.474 tors. eta vs tors. theta energy: -52.526 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: 8, replica: 6 ===================================== Write number: 101 Temperature: 1.250000 Total energy: -384.172623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.172623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.172623 (E_RNA) where: Base-Base interactions energy: -215.331 where: short stacking energy: -110.370 Base-Backbone interact. energy: -1.565 local terms energy: -167.276668 where: bonds (distance) C4'-P energy: -47.020 bonds (distance) P-C4' energy: -39.472 flat angles C4'-P-C4' energy: -33.433 flat angles P-C4'-P energy: -30.548 tors. eta vs tors. theta energy: -16.803 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: 9, replica: 1 ===================================== Write number: 101 Temperature: 1.300000 Total energy: -396.348955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.348955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.348955 (E_RNA) where: Base-Base interactions energy: -223.903 where: short stacking energy: -114.358 Base-Backbone interact. energy: -1.417 local terms energy: -171.028961 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -41.708 flat angles C4'-P-C4' energy: -28.224 flat angles P-C4'-P energy: -31.137 tors. eta vs tors. theta energy: -28.907 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: 2 ===================================== Write number: 101 Temperature: 1.350000 Total energy: -221.957270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.957270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.957270 (E_RNA) where: Base-Base interactions energy: -97.798 where: short stacking energy: -70.470 Base-Backbone interact. energy: -0.207 local terms energy: -123.953010 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -42.437 flat angles C4'-P-C4' energy: -31.150 flat angles P-C4'-P energy: -16.343 tors. eta vs tors. theta energy: 0.159 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: 10 ===================================== Write number: 102 Temperature: 0.900000 Total energy: -759.250910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.250910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.250910 (E_RNA) where: Base-Base interactions energy: -520.767 where: short stacking energy: -212.990 Base-Backbone interact. energy: -1.072 local terms energy: -237.411655 where: bonds (distance) C4'-P energy: -36.193 bonds (distance) P-C4' energy: -46.282 flat angles C4'-P-C4' energy: -46.859 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -67.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 102 Temperature: 0.950000 Total energy: -722.096482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.096482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.096482 (E_RNA) where: Base-Base interactions energy: -489.013 where: short stacking energy: -213.374 Base-Backbone interact. energy: -0.505 local terms energy: -232.579091 where: bonds (distance) C4'-P energy: -44.754 bonds (distance) P-C4' energy: -48.872 flat angles C4'-P-C4' energy: -48.890 flat angles P-C4'-P energy: -30.153 tors. eta vs tors. theta energy: -59.911 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: 8 ===================================== Write number: 102 Temperature: 1.000000 Total energy: -733.983247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.983247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.983247 (E_RNA) where: Base-Base interactions energy: -497.958 where: short stacking energy: -234.115 Base-Backbone interact. energy: -0.939 local terms energy: -235.085573 where: bonds (distance) C4'-P energy: -38.717 bonds (distance) P-C4' energy: -45.392 flat angles C4'-P-C4' energy: -46.462 flat angles P-C4'-P energy: -34.042 tors. eta vs tors. theta energy: -70.473 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: 4, replica: 7 ===================================== Write number: 102 Temperature: 1.050000 Total energy: -631.669446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.669446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.669446 (E_RNA) where: Base-Base interactions energy: -423.594 where: short stacking energy: -197.119 Base-Backbone interact. energy: -1.138 local terms energy: -206.937844 where: bonds (distance) C4'-P energy: -38.043 bonds (distance) P-C4' energy: -38.584 flat angles C4'-P-C4' energy: -43.392 flat angles P-C4'-P energy: -34.323 tors. eta vs tors. theta energy: -52.596 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: 5, replica: 4 ===================================== Write number: 102 Temperature: 1.100000 Total energy: -622.598122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.598122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.598122 (E_RNA) where: Base-Base interactions energy: -431.045 where: short stacking energy: -181.830 Base-Backbone interact. energy: -1.212 local terms energy: -190.340758 where: bonds (distance) C4'-P energy: -27.848 bonds (distance) P-C4' energy: -34.667 flat angles C4'-P-C4' energy: -49.354 flat angles P-C4'-P energy: -23.195 tors. eta vs tors. theta energy: -55.278 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: 5 ===================================== Write number: 102 Temperature: 1.150000 Total energy: -506.482708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.482708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.482708 (E_RNA) where: Base-Base interactions energy: -332.745 where: short stacking energy: -148.024 Base-Backbone interact. energy: -0.760 local terms energy: -172.977410 where: bonds (distance) C4'-P energy: -40.875 bonds (distance) P-C4' energy: -30.196 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -28.956 tors. eta vs tors. theta energy: -32.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 102 Temperature: 1.200000 Total energy: -531.393457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.393457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.393457 (E_RNA) where: Base-Base interactions energy: -345.181 where: short stacking energy: -160.511 Base-Backbone interact. energy: -1.452 local terms energy: -184.761352 where: bonds (distance) C4'-P energy: -32.042 bonds (distance) P-C4' energy: -33.489 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -22.614 tors. eta vs tors. theta energy: -51.260 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: 8, replica: 6 ===================================== Write number: 102 Temperature: 1.250000 Total energy: -394.072888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.072888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.072888 (E_RNA) where: Base-Base interactions energy: -228.466 where: short stacking energy: -111.086 Base-Backbone interact. energy: 2.800 local terms energy: -168.407435 where: bonds (distance) C4'-P energy: -34.377 bonds (distance) P-C4' energy: -50.590 flat angles C4'-P-C4' energy: -39.516 flat angles P-C4'-P energy: -23.689 tors. eta vs tors. theta energy: -20.236 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: 9, replica: 1 ===================================== Write number: 102 Temperature: 1.300000 Total energy: -406.156664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.156664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.156664 (E_RNA) where: Base-Base interactions energy: -246.007 where: short stacking energy: -128.452 Base-Backbone interact. energy: -1.164 local terms energy: -158.985779 where: bonds (distance) C4'-P energy: -37.613 bonds (distance) P-C4' energy: -31.408 flat angles C4'-P-C4' energy: -39.723 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -24.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 102 Temperature: 1.350000 Total energy: -217.786389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.786389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.786389 (E_RNA) where: Base-Base interactions energy: -70.799 where: short stacking energy: -68.763 Base-Backbone interact. energy: 0.579 local terms energy: -147.566000 where: bonds (distance) C4'-P energy: -39.179 bonds (distance) P-C4' energy: -40.957 flat angles C4'-P-C4' energy: -39.838 flat angles P-C4'-P energy: -21.462 tors. eta vs tors. theta energy: -6.130 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: 10 ===================================== Write number: 103 Temperature: 0.900000 Total energy: -759.166161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.166161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.166161 (E_RNA) where: Base-Base interactions energy: -513.921 where: short stacking energy: -213.903 Base-Backbone interact. energy: -0.839 local terms energy: -244.406458 where: bonds (distance) C4'-P energy: -44.601 bonds (distance) P-C4' energy: -48.239 flat angles C4'-P-C4' energy: -55.779 flat angles P-C4'-P energy: -33.608 tors. eta vs tors. theta energy: -62.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 103 Temperature: 0.950000 Total energy: -756.723394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.723394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.723394 (E_RNA) where: Base-Base interactions energy: -513.888 where: short stacking energy: -231.311 Base-Backbone interact. energy: -0.007 local terms energy: -242.828063 where: bonds (distance) C4'-P energy: -34.358 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -49.132 flat angles P-C4'-P energy: -40.815 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: 3, replica: 9 ===================================== Write number: 103 Temperature: 1.000000 Total energy: -694.025698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.025698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.025698 (E_RNA) where: Base-Base interactions energy: -479.626 where: short stacking energy: -210.413 Base-Backbone interact. energy: -1.407 local terms energy: -212.993386 where: bonds (distance) C4'-P energy: -42.755 bonds (distance) P-C4' energy: -31.585 flat angles C4'-P-C4' energy: -49.031 flat angles P-C4'-P energy: -26.380 tors. eta vs tors. theta energy: -63.242 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: 4, replica: 4 ===================================== Write number: 103 Temperature: 1.050000 Total energy: -661.365384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.365384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.365384 (E_RNA) where: Base-Base interactions energy: -434.589 where: short stacking energy: -204.486 Base-Backbone interact. energy: -0.422 local terms energy: -226.354069 where: bonds (distance) C4'-P energy: -43.909 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -58.636 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: 5, replica: 7 ===================================== Write number: 103 Temperature: 1.100000 Total energy: -635.848346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.848346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.848346 (E_RNA) where: Base-Base interactions energy: -422.289 where: short stacking energy: -187.708 Base-Backbone interact. energy: -1.191 local terms energy: -212.368498 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -42.133 flat angles C4'-P-C4' energy: -48.356 flat angles P-C4'-P energy: -30.561 tors. eta vs tors. theta energy: -54.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 103 Temperature: 1.150000 Total energy: -527.466456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -527.466456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -527.466456 (E_RNA) where: Base-Base interactions energy: -337.658 where: short stacking energy: -146.082 Base-Backbone interact. energy: -1.608 local terms energy: -188.200225 where: bonds (distance) C4'-P energy: -45.749 bonds (distance) P-C4' energy: -34.319 flat angles C4'-P-C4' energy: -42.580 flat angles P-C4'-P energy: -27.242 tors. eta vs tors. theta energy: -38.310 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: 7, replica: 3 ===================================== Write number: 103 Temperature: 1.200000 Total energy: -523.284197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.284197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.284197 (E_RNA) where: Base-Base interactions energy: -336.296 where: short stacking energy: -155.535 Base-Backbone interact. energy: -0.842 local terms energy: -186.146101 where: bonds (distance) C4'-P energy: -33.543 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -48.570 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -37.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 103 Temperature: 1.250000 Total energy: -386.946711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.946711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.946711 (E_RNA) where: Base-Base interactions energy: -237.206 where: short stacking energy: -104.325 Base-Backbone interact. energy: -1.263 local terms energy: -148.476946 where: bonds (distance) C4'-P energy: -30.154 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -34.350 flat angles P-C4'-P energy: -26.758 tors. eta vs tors. theta energy: -19.863 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: 1 ===================================== Write number: 103 Temperature: 1.300000 Total energy: -363.608976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.608976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.608976 (E_RNA) where: Base-Base interactions energy: -213.258 where: short stacking energy: -100.148 Base-Backbone interact. energy: 0.551 local terms energy: -150.902507 where: bonds (distance) C4'-P energy: -26.902 bonds (distance) P-C4' energy: -50.110 flat angles C4'-P-C4' energy: -33.606 flat angles P-C4'-P energy: -23.822 tors. eta vs tors. theta energy: -16.463 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: 10, replica: 2 ===================================== Write number: 103 Temperature: 1.350000 Total energy: -200.165430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.165430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.165430 (E_RNA) where: Base-Base interactions energy: -75.533 where: short stacking energy: -61.306 Base-Backbone interact. energy: 0.194 local terms energy: -124.826347 where: bonds (distance) C4'-P energy: -36.811 bonds (distance) P-C4' energy: -46.690 flat angles C4'-P-C4' energy: -29.098 flat angles P-C4'-P energy: -18.335 tors. eta vs tors. theta energy: 6.108 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: 8 ===================================== Write number: 104 Temperature: 0.900000 Total energy: -772.540023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.540023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.540023 (E_RNA) where: Base-Base interactions energy: -523.568 where: short stacking energy: -237.905 Base-Backbone interact. energy: -0.142 local terms energy: -248.829992 where: bonds (distance) C4'-P energy: -47.337 bonds (distance) P-C4' energy: -46.648 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -71.426 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: 2, replica: 10 ===================================== Write number: 104 Temperature: 0.950000 Total energy: -744.782288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.782288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.782288 (E_RNA) where: Base-Base interactions energy: -505.188 where: short stacking energy: -223.770 Base-Backbone interact. energy: -1.142 local terms energy: -238.452336 where: bonds (distance) C4'-P energy: -44.435 bonds (distance) P-C4' energy: -52.182 flat angles C4'-P-C4' energy: -47.667 flat angles P-C4'-P energy: -32.804 tors. eta vs tors. theta energy: -61.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 104 Temperature: 1.000000 Total energy: -673.212200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.212200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.212200 (E_RNA) where: Base-Base interactions energy: -466.035 where: short stacking energy: -200.986 Base-Backbone interact. energy: -0.467 local terms energy: -206.710383 where: bonds (distance) C4'-P energy: -36.792 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -45.102 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -56.804 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: 4 ===================================== Write number: 104 Temperature: 1.050000 Total energy: -658.908912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.908912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.908912 (E_RNA) where: Base-Base interactions energy: -435.430 where: short stacking energy: -214.291 Base-Backbone interact. energy: -0.362 local terms energy: -223.116960 where: bonds (distance) C4'-P energy: -47.587 bonds (distance) P-C4' energy: -35.531 flat angles C4'-P-C4' energy: -48.141 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -65.893 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: 7 ===================================== Write number: 104 Temperature: 1.100000 Total energy: -619.051637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.051637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.051637 (E_RNA) where: Base-Base interactions energy: -413.400 where: short stacking energy: -191.431 Base-Backbone interact. energy: -0.839 local terms energy: -204.812474 where: bonds (distance) C4'-P energy: -42.787 bonds (distance) P-C4' energy: -37.511 flat angles C4'-P-C4' energy: -43.127 flat angles P-C4'-P energy: -30.832 tors. eta vs tors. theta energy: -50.555 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: 5 ===================================== Write number: 104 Temperature: 1.150000 Total energy: -500.182204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.182204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.182204 (E_RNA) where: Base-Base interactions energy: -327.562 where: short stacking energy: -144.900 Base-Backbone interact. energy: -1.188 local terms energy: -171.432542 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -44.073 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -20.284 tors. eta vs tors. theta energy: -28.598 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 104 Temperature: 1.200000 Total energy: -498.376114 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.376114 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.376114 (E_RNA) where: Base-Base interactions energy: -328.218 where: short stacking energy: -150.133 Base-Backbone interact. energy: -0.221 local terms energy: -169.937420 where: bonds (distance) C4'-P energy: -26.033 bonds (distance) P-C4' energy: -43.367 flat angles C4'-P-C4' energy: -43.735 flat angles P-C4'-P energy: -21.553 tors. eta vs tors. theta energy: -35.249 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: 6 ===================================== Write number: 104 Temperature: 1.250000 Total energy: -390.245138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.245138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.245138 (E_RNA) where: Base-Base interactions energy: -241.861 where: short stacking energy: -120.063 Base-Backbone interact. energy: -0.148 local terms energy: -148.235789 where: bonds (distance) C4'-P energy: -32.890 bonds (distance) P-C4' energy: -39.755 flat angles C4'-P-C4' energy: -37.028 flat angles P-C4'-P energy: -16.585 tors. eta vs tors. theta energy: -21.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 104 Temperature: 1.300000 Total energy: -424.764228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.764228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.764228 (E_RNA) where: Base-Base interactions energy: -245.081 where: short stacking energy: -120.395 Base-Backbone interact. energy: -2.248 local terms energy: -177.435243 where: bonds (distance) C4'-P energy: -42.652 bonds (distance) P-C4' energy: -42.838 flat angles C4'-P-C4' energy: -47.987 flat angles P-C4'-P energy: -16.756 tors. eta vs tors. theta energy: -27.203 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 104 Temperature: 1.350000 Total energy: -217.644791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.644791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.644791 (E_RNA) where: Base-Base interactions energy: -90.714 where: short stacking energy: -78.590 Base-Backbone interact. energy: -0.401 local terms energy: -126.529754 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -26.844 flat angles P-C4'-P energy: -15.920 tors. eta vs tors. theta energy: -2.301 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 105 Temperature: 0.900000 Total energy: -780.639325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.639325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.639325 (E_RNA) where: Base-Base interactions energy: -527.497 where: short stacking energy: -250.001 Base-Backbone interact. energy: -0.381 local terms energy: -252.761655 where: bonds (distance) C4'-P energy: -38.386 bonds (distance) P-C4' energy: -48.376 flat angles C4'-P-C4' energy: -57.344 flat angles P-C4'-P energy: -34.996 tors. eta vs tors. theta energy: -73.659 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: 2, replica: 10 ===================================== Write number: 105 Temperature: 0.950000 Total energy: -751.841321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.841321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.841321 (E_RNA) where: Base-Base interactions energy: -508.499 where: short stacking energy: -209.667 Base-Backbone interact. energy: -2.155 local terms energy: -241.187545 where: bonds (distance) C4'-P energy: -40.936 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -51.724 flat angles P-C4'-P energy: -34.559 tors. eta vs tors. theta energy: -68.006 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: 9 ===================================== Write number: 105 Temperature: 1.000000 Total energy: -690.558519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.558519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.558519 (E_RNA) where: Base-Base interactions energy: -473.038 where: short stacking energy: -199.830 Base-Backbone interact. energy: -0.498 local terms energy: -217.022265 where: bonds (distance) C4'-P energy: -44.629 bonds (distance) P-C4' energy: -42.970 flat angles C4'-P-C4' energy: -49.416 flat angles P-C4'-P energy: -32.392 tors. eta vs tors. theta energy: -47.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 105 Temperature: 1.050000 Total energy: -639.040684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.040684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.040684 (E_RNA) where: Base-Base interactions energy: -434.865 where: short stacking energy: -200.056 Base-Backbone interact. energy: 0.626 local terms energy: -204.801659 where: bonds (distance) C4'-P energy: -43.379 bonds (distance) P-C4' energy: -32.718 flat angles C4'-P-C4' energy: -37.902 flat angles P-C4'-P energy: -32.363 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: 5, replica: 7 ===================================== Write number: 105 Temperature: 1.100000 Total energy: -617.133584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.133584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.133584 (E_RNA) where: Base-Base interactions energy: -408.148 where: short stacking energy: -173.917 Base-Backbone interact. energy: 1.597 local terms energy: -210.583144 where: bonds (distance) C4'-P energy: -49.542 bonds (distance) P-C4' energy: -41.146 flat angles C4'-P-C4' energy: -43.915 flat angles P-C4'-P energy: -27.698 tors. eta vs tors. theta energy: -48.283 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: 6, replica: 3 ===================================== Write number: 105 Temperature: 1.150000 Total energy: -548.224321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.224321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.224321 (E_RNA) where: Base-Base interactions energy: -338.642 where: short stacking energy: -170.931 Base-Backbone interact. energy: 2.634 local terms energy: -212.216496 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -49.368 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -31.300 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: 7, replica: 5 ===================================== Write number: 105 Temperature: 1.200000 Total energy: -479.146459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.146459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.146459 (E_RNA) where: Base-Base interactions energy: -318.118 where: short stacking energy: -144.454 Base-Backbone interact. energy: -2.494 local terms energy: -158.533906 where: bonds (distance) C4'-P energy: -23.703 bonds (distance) P-C4' energy: -35.379 flat angles C4'-P-C4' energy: -38.778 flat angles P-C4'-P energy: -30.747 tors. eta vs tors. theta energy: -29.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 105 Temperature: 1.250000 Total energy: -470.239363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.239363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.239363 (E_RNA) where: Base-Base interactions energy: -286.197 where: short stacking energy: -130.380 Base-Backbone interact. energy: -1.069 local terms energy: -182.973382 where: bonds (distance) C4'-P energy: -39.695 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -37.070 flat angles P-C4'-P energy: -31.100 tors. eta vs tors. theta energy: -33.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 105 Temperature: 1.300000 Total energy: -360.369459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.369459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.369459 (E_RNA) where: Base-Base interactions energy: -206.375 where: short stacking energy: -103.816 Base-Backbone interact. energy: 1.253 local terms energy: -155.247489 where: bonds (distance) C4'-P energy: -39.472 bonds (distance) P-C4' energy: -47.598 flat angles C4'-P-C4' energy: -35.801 flat angles P-C4'-P energy: -22.109 tors. eta vs tors. theta energy: -10.268 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: 10, replica: 2 ===================================== Write number: 105 Temperature: 1.350000 Total energy: -225.598753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.598753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.598753 (E_RNA) where: Base-Base interactions energy: -79.637 where: short stacking energy: -76.313 Base-Backbone interact. energy: 0.661 local terms energy: -146.622190 where: bonds (distance) C4'-P energy: -39.753 bonds (distance) P-C4' energy: -50.047 flat angles C4'-P-C4' energy: -27.286 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -4.296 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: 1, replica: 8 ===================================== Write number: 106 Temperature: 0.900000 Total energy: -797.921289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.921289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.921289 (E_RNA) where: Base-Base interactions energy: -548.679 where: short stacking energy: -260.849 Base-Backbone interact. energy: -0.480 local terms energy: -248.761535 where: bonds (distance) C4'-P energy: -36.498 bonds (distance) P-C4' energy: -45.884 flat angles C4'-P-C4' energy: -53.533 flat angles P-C4'-P energy: -38.672 tors. eta vs tors. theta energy: -74.175 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: 2, replica: 10 ===================================== Write number: 106 Temperature: 0.950000 Total energy: -771.627601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.627601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.627601 (E_RNA) where: Base-Base interactions energy: -526.981 where: short stacking energy: -218.325 Base-Backbone interact. energy: -1.865 local terms energy: -242.781819 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -48.173 flat angles P-C4'-P energy: -35.736 tors. eta vs tors. theta energy: -68.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 106 Temperature: 1.000000 Total energy: -672.938492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.938492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.938492 (E_RNA) where: Base-Base interactions energy: -463.214 where: short stacking energy: -206.031 Base-Backbone interact. energy: -0.412 local terms energy: -209.312478 where: bonds (distance) C4'-P energy: -38.648 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -48.098 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -48.158 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: 4, replica: 4 ===================================== Write number: 106 Temperature: 1.050000 Total energy: -650.000519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.000519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.000519 (E_RNA) where: Base-Base interactions energy: -446.129 where: short stacking energy: -196.902 Base-Backbone interact. energy: -0.813 local terms energy: -203.058057 where: bonds (distance) C4'-P energy: -40.219 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -42.956 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -57.350 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: 5, replica: 7 ===================================== Write number: 106 Temperature: 1.100000 Total energy: -629.320832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.320832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.320832 (E_RNA) where: Base-Base interactions energy: -403.819 where: short stacking energy: -179.164 Base-Backbone interact. energy: -0.289 local terms energy: -225.212412 where: bonds (distance) C4'-P energy: -44.998 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -46.054 flat angles P-C4'-P energy: -30.126 tors. eta vs tors. theta energy: -58.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 106 Temperature: 1.150000 Total energy: -544.580751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.580751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.580751 (E_RNA) where: Base-Base interactions energy: -359.819 where: short stacking energy: -163.031 Base-Backbone interact. energy: -0.620 local terms energy: -184.142263 where: bonds (distance) C4'-P energy: -27.831 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -46.624 flat angles P-C4'-P energy: -29.647 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: 5 ===================================== Write number: 106 Temperature: 1.200000 Total energy: -498.081788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.081788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.081788 (E_RNA) where: Base-Base interactions energy: -326.311 where: short stacking energy: -152.243 Base-Backbone interact. energy: -0.200 local terms energy: -171.570775 where: bonds (distance) C4'-P energy: -37.101 bonds (distance) P-C4' energy: -38.477 flat angles C4'-P-C4' energy: -41.337 flat angles P-C4'-P energy: -18.285 tors. eta vs tors. theta energy: -36.371 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: 8, replica: 1 ===================================== Write number: 106 Temperature: 1.250000 Total energy: -458.151017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.151017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.151017 (E_RNA) where: Base-Base interactions energy: -281.923 where: short stacking energy: -126.979 Base-Backbone interact. energy: -0.819 local terms energy: -175.408899 where: bonds (distance) C4'-P energy: -40.818 bonds (distance) P-C4' energy: -38.086 flat angles C4'-P-C4' energy: -40.171 flat angles P-C4'-P energy: -30.805 tors. eta vs tors. theta energy: -25.529 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 106 Temperature: 1.300000 Total energy: -341.528409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -341.528409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -341.528409 (E_RNA) where: Base-Base interactions energy: -198.244 where: short stacking energy: -84.628 Base-Backbone interact. energy: 0.416 local terms energy: -143.700960 where: bonds (distance) C4'-P energy: -36.373 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -28.114 tors. eta vs tors. theta energy: -1.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 106 Temperature: 1.350000 Total energy: -199.934265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.934265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.934265 (E_RNA) where: Base-Base interactions energy: -58.675 where: short stacking energy: -51.770 Base-Backbone interact. energy: -0.108 local terms energy: -141.151699 where: bonds (distance) C4'-P energy: -37.219 bonds (distance) P-C4' energy: -47.430 flat angles C4'-P-C4' energy: -34.573 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: 4.662 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: 8 ===================================== Write number: 107 Temperature: 0.900000 Total energy: -774.706726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.706726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.706726 (E_RNA) where: Base-Base interactions energy: -517.154 where: short stacking energy: -231.065 Base-Backbone interact. energy: -0.028 local terms energy: -257.525312 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -48.850 flat angles C4'-P-C4' energy: -56.065 flat angles P-C4'-P energy: -37.119 tors. eta vs tors. theta energy: -70.848 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: 107 Temperature: 0.950000 Total energy: -760.797833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.797833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.797833 (E_RNA) where: Base-Base interactions energy: -512.794 where: short stacking energy: -204.081 Base-Backbone interact. energy: -0.996 local terms energy: -247.008255 where: bonds (distance) C4'-P energy: -46.716 bonds (distance) P-C4' energy: -43.568 flat angles C4'-P-C4' energy: -47.900 flat angles P-C4'-P energy: -39.994 tors. eta vs tors. theta energy: -68.830 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 107 Temperature: 1.000000 Total energy: -702.440823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.440823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.440823 (E_RNA) where: Base-Base interactions energy: -488.825 where: short stacking energy: -193.202 Base-Backbone interact. energy: -1.344 local terms energy: -212.271841 where: bonds (distance) C4'-P energy: -39.641 bonds (distance) P-C4' energy: -41.991 flat angles C4'-P-C4' energy: -50.067 flat angles P-C4'-P energy: -32.976 tors. eta vs tors. theta energy: -47.596 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: 4, replica: 7 ===================================== Write number: 107 Temperature: 1.050000 Total energy: -663.789961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.789961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.789961 (E_RNA) where: Base-Base interactions energy: -448.831 where: short stacking energy: -205.876 Base-Backbone interact. energy: -0.462 local terms energy: -214.496585 where: bonds (distance) C4'-P energy: -36.751 bonds (distance) P-C4' energy: -39.610 flat angles C4'-P-C4' energy: -46.540 flat angles P-C4'-P energy: -27.018 tors. eta vs tors. theta energy: -64.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 107 Temperature: 1.100000 Total energy: -627.317687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.317687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.317687 (E_RNA) where: Base-Base interactions energy: -436.473 where: short stacking energy: -188.314 Base-Backbone interact. energy: -0.466 local terms energy: -190.378965 where: bonds (distance) C4'-P energy: -33.965 bonds (distance) P-C4' energy: -35.041 flat angles C4'-P-C4' energy: -43.834 flat angles P-C4'-P energy: -20.422 tors. eta vs tors. theta energy: -57.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 107 Temperature: 1.150000 Total energy: -528.487679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -528.487679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -528.487679 (E_RNA) where: Base-Base interactions energy: -348.518 where: short stacking energy: -160.140 Base-Backbone interact. energy: -1.276 local terms energy: -178.693485 where: bonds (distance) C4'-P energy: -34.941 bonds (distance) P-C4' energy: -38.066 flat angles C4'-P-C4' energy: -44.044 flat angles P-C4'-P energy: -28.258 tors. eta vs tors. theta energy: -33.384 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: 7, replica: 3 ===================================== Write number: 107 Temperature: 1.200000 Total energy: -510.092017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.092017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.092017 (E_RNA) where: Base-Base interactions energy: -337.100 where: short stacking energy: -164.108 Base-Backbone interact. energy: -0.407 local terms energy: -172.585361 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -37.337 flat angles P-C4'-P energy: -21.212 tors. eta vs tors. theta energy: -41.071 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 107 Temperature: 1.250000 Total energy: -475.418920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.418920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.418920 (E_RNA) where: Base-Base interactions energy: -313.760 where: short stacking energy: -156.855 Base-Backbone interact. energy: -0.690 local terms energy: -160.968906 where: bonds (distance) C4'-P energy: -36.674 bonds (distance) P-C4' energy: -34.779 flat angles C4'-P-C4' energy: -29.453 flat angles P-C4'-P energy: -26.603 tors. eta vs tors. theta energy: -33.459 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: 9, replica: 6 ===================================== Write number: 107 Temperature: 1.300000 Total energy: -371.868192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.868192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.868192 (E_RNA) where: Base-Base interactions energy: -229.532 where: short stacking energy: -104.309 Base-Backbone interact. energy: -1.029 local terms energy: -141.307182 where: bonds (distance) C4'-P energy: -25.776 bonds (distance) P-C4' energy: -45.877 flat angles C4'-P-C4' energy: -32.895 flat angles P-C4'-P energy: -27.892 tors. eta vs tors. theta energy: -8.866 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: 10, replica: 2 ===================================== Write number: 107 Temperature: 1.350000 Total energy: -242.891677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.891677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.891677 (E_RNA) where: Base-Base interactions energy: -105.091 where: short stacking energy: -66.150 Base-Backbone interact. energy: -0.277 local terms energy: -137.523756 where: bonds (distance) C4'-P energy: -34.215 bonds (distance) P-C4' energy: -42.530 flat angles C4'-P-C4' energy: -34.118 flat angles P-C4'-P energy: -9.155 tors. eta vs tors. theta energy: -17.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 108 Temperature: 0.900000 Total energy: -761.306178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.306178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.306178 (E_RNA) where: Base-Base interactions energy: -512.504 where: short stacking energy: -230.517 Base-Backbone interact. energy: -0.038 local terms energy: -248.763879 where: bonds (distance) C4'-P energy: -44.508 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -54.115 flat angles P-C4'-P energy: -40.177 tors. eta vs tors. theta energy: -67.795 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: 10 ===================================== Write number: 108 Temperature: 0.950000 Total energy: -744.547382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.547382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.547382 (E_RNA) where: Base-Base interactions energy: -507.610 where: short stacking energy: -202.636 Base-Backbone interact. energy: -0.732 local terms energy: -236.205597 where: bonds (distance) C4'-P energy: -46.820 bonds (distance) P-C4' energy: -42.171 flat angles C4'-P-C4' energy: -49.909 flat angles P-C4'-P energy: -34.106 tors. eta vs tors. theta energy: -63.199 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 108 Temperature: 1.000000 Total energy: -705.331931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.331931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.331931 (E_RNA) where: Base-Base interactions energy: -474.181 where: short stacking energy: -212.373 Base-Backbone interact. energy: -0.686 local terms energy: -230.464664 where: bonds (distance) C4'-P energy: -48.304 bonds (distance) P-C4' energy: -42.788 flat angles C4'-P-C4' energy: -55.883 flat angles P-C4'-P energy: -27.028 tors. eta vs tors. theta energy: -56.462 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: 4, replica: 7 ===================================== Write number: 108 Temperature: 1.050000 Total energy: -687.708037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.708037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.708037 (E_RNA) where: Base-Base interactions energy: -446.288 where: short stacking energy: -205.014 Base-Backbone interact. energy: 0.743 local terms energy: -242.162857 where: bonds (distance) C4'-P energy: -38.444 bonds (distance) P-C4' energy: -55.036 flat angles C4'-P-C4' energy: -48.425 flat angles P-C4'-P energy: -34.238 tors. eta vs tors. theta energy: -66.020 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: 108 Temperature: 1.100000 Total energy: -625.575599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.575599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.575599 (E_RNA) where: Base-Base interactions energy: -408.292 where: short stacking energy: -194.546 Base-Backbone interact. energy: -0.854 local terms energy: -216.430065 where: bonds (distance) C4'-P energy: -35.572 bonds (distance) P-C4' energy: -46.883 flat angles C4'-P-C4' energy: -45.293 flat angles P-C4'-P energy: -34.136 tors. eta vs tors. theta energy: -54.546 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: 5 ===================================== Write number: 108 Temperature: 1.150000 Total energy: -530.327328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.327328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.327328 (E_RNA) where: Base-Base interactions energy: -348.188 where: short stacking energy: -160.712 Base-Backbone interact. energy: 0.109 local terms energy: -182.248118 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -45.460 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -21.328 tors. eta vs tors. theta energy: -29.458 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: 7, replica: 1 ===================================== Write number: 108 Temperature: 1.200000 Total energy: -464.261333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.261333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.261333 (E_RNA) where: Base-Base interactions energy: -272.950 where: short stacking energy: -149.563 Base-Backbone interact. energy: -0.577 local terms energy: -190.734183 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -39.731 flat angles C4'-P-C4' energy: -41.814 flat angles P-C4'-P energy: -24.833 tors. eta vs tors. theta energy: -44.052 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: 3 ===================================== Write number: 108 Temperature: 1.250000 Total energy: -457.935016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.935016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.935016 (E_RNA) where: Base-Base interactions energy: -293.167 where: short stacking energy: -129.659 Base-Backbone interact. energy: -0.697 local terms energy: -164.070509 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -27.780 flat angles C4'-P-C4' energy: -46.153 flat angles P-C4'-P energy: -20.703 tors. eta vs tors. theta energy: -26.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 108 Temperature: 1.300000 Total energy: -352.824190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.824190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.824190 (E_RNA) where: Base-Base interactions energy: -226.980 where: short stacking energy: -103.258 Base-Backbone interact. energy: -0.522 local terms energy: -125.322235 where: bonds (distance) C4'-P energy: -43.523 bonds (distance) P-C4' energy: -30.139 flat angles C4'-P-C4' energy: -31.883 flat angles P-C4'-P energy: -14.307 tors. eta vs tors. theta energy: -5.470 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: 2 ===================================== Write number: 108 Temperature: 1.350000 Total energy: -286.990544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.990544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.990544 (E_RNA) where: Base-Base interactions energy: -147.330 where: short stacking energy: -88.220 Base-Backbone interact. energy: 4.053 local terms energy: -143.713524 where: bonds (distance) C4'-P energy: -37.181 bonds (distance) P-C4' energy: -40.752 flat angles C4'-P-C4' energy: -35.561 flat angles P-C4'-P energy: -17.948 tors. eta vs tors. theta energy: -12.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 109 Temperature: 0.900000 Total energy: -759.558983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.558983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.558983 (E_RNA) where: Base-Base interactions energy: -515.743 where: short stacking energy: -231.165 Base-Backbone interact. energy: -0.094 local terms energy: -243.721182 where: bonds (distance) C4'-P energy: -45.201 bonds (distance) P-C4' energy: -50.336 flat angles C4'-P-C4' energy: -50.119 flat angles P-C4'-P energy: -35.103 tors. eta vs tors. theta energy: -62.962 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 109 Temperature: 0.950000 Total energy: -745.789186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.789186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.789186 (E_RNA) where: Base-Base interactions energy: -501.925 where: short stacking energy: -198.769 Base-Backbone interact. energy: -2.376 local terms energy: -241.488649 where: bonds (distance) C4'-P energy: -46.966 bonds (distance) P-C4' energy: -52.339 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -31.345 tors. eta vs tors. theta energy: -62.696 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: 3, replica: 9 ===================================== Write number: 109 Temperature: 1.000000 Total energy: -692.978644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.978644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.978644 (E_RNA) where: Base-Base interactions energy: -462.143 where: short stacking energy: -192.045 Base-Backbone interact. energy: -0.119 local terms energy: -230.717123 where: bonds (distance) C4'-P energy: -45.049 bonds (distance) P-C4' energy: -51.250 flat angles C4'-P-C4' energy: -55.702 flat angles P-C4'-P energy: -29.721 tors. eta vs tors. theta energy: -48.995 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: 7 ===================================== Write number: 109 Temperature: 1.050000 Total energy: -650.562687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.562687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.562687 (E_RNA) where: Base-Base interactions energy: -432.146 where: short stacking energy: -204.078 Base-Backbone interact. energy: -1.542 local terms energy: -216.874822 where: bonds (distance) C4'-P energy: -39.977 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -29.165 tors. eta vs tors. theta energy: -57.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 109 Temperature: 1.100000 Total energy: -631.031644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.031644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.031644 (E_RNA) where: Base-Base interactions energy: -427.476 where: short stacking energy: -177.933 Base-Backbone interact. energy: -0.424 local terms energy: -203.131704 where: bonds (distance) C4'-P energy: -46.421 bonds (distance) P-C4' energy: -39.543 flat angles C4'-P-C4' energy: -42.596 flat angles P-C4'-P energy: -27.706 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: 6, replica: 5 ===================================== Write number: 109 Temperature: 1.150000 Total energy: -514.010990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.010990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.010990 (E_RNA) where: Base-Base interactions energy: -327.054 where: short stacking energy: -153.995 Base-Backbone interact. energy: -2.210 local terms energy: -184.747462 where: bonds (distance) C4'-P energy: -34.446 bonds (distance) P-C4' energy: -43.072 flat angles C4'-P-C4' energy: -47.085 flat angles P-C4'-P energy: -27.769 tors. eta vs tors. theta energy: -32.376 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: 1 ===================================== Write number: 109 Temperature: 1.200000 Total energy: -497.970652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.970652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.970652 (E_RNA) where: Base-Base interactions energy: -318.069 where: short stacking energy: -150.897 Base-Backbone interact. energy: -0.277 local terms energy: -179.624396 where: bonds (distance) C4'-P energy: -41.935 bonds (distance) P-C4' energy: -43.159 flat angles C4'-P-C4' energy: -38.611 flat angles P-C4'-P energy: -20.894 tors. eta vs tors. theta energy: -35.026 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: 8, replica: 3 ===================================== Write number: 109 Temperature: 1.250000 Total energy: -473.625439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.625439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.625439 (E_RNA) where: Base-Base interactions energy: -286.289 where: short stacking energy: -144.292 Base-Backbone interact. energy: 1.839 local terms energy: -189.176224 where: bonds (distance) C4'-P energy: -34.794 bonds (distance) P-C4' energy: -44.947 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -35.993 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: 6 ===================================== Write number: 109 Temperature: 1.300000 Total energy: -380.136407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.136407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.136407 (E_RNA) where: Base-Base interactions energy: -239.611 where: short stacking energy: -106.988 Base-Backbone interact. energy: 0.895 local terms energy: -141.420434 where: bonds (distance) C4'-P energy: -40.892 bonds (distance) P-C4' energy: -33.893 flat angles C4'-P-C4' energy: -35.795 flat angles P-C4'-P energy: -10.700 tors. eta vs tors. theta energy: -20.140 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: 10, replica: 2 ===================================== Write number: 109 Temperature: 1.350000 Total energy: -297.564566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.564566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.564566 (E_RNA) where: Base-Base interactions energy: -150.481 where: short stacking energy: -79.168 Base-Backbone interact. energy: 1.215 local terms energy: -148.298679 where: bonds (distance) C4'-P energy: -39.639 bonds (distance) P-C4' energy: -36.494 flat angles C4'-P-C4' energy: -41.529 flat angles P-C4'-P energy: -25.703 tors. eta vs tors. theta energy: -4.933 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: 1, replica: 10 ===================================== Write number: 110 Temperature: 0.900000 Total energy: -750.030915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.030915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.030915 (E_RNA) where: Base-Base interactions energy: -502.481 where: short stacking energy: -209.540 Base-Backbone interact. energy: -0.999 local terms energy: -246.550367 where: bonds (distance) C4'-P energy: -41.532 bonds (distance) P-C4' energy: -50.504 flat angles C4'-P-C4' energy: -52.415 flat angles P-C4'-P energy: -37.828 tors. eta vs tors. theta energy: -64.271 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: 8 ===================================== Write number: 110 Temperature: 0.950000 Total energy: -753.246346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.246346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.246346 (E_RNA) where: Base-Base interactions energy: -511.754 where: short stacking energy: -222.836 Base-Backbone interact. energy: -1.693 local terms energy: -239.799419 where: bonds (distance) C4'-P energy: -45.271 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -52.229 flat angles P-C4'-P energy: -34.376 tors. eta vs tors. theta energy: -64.070 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: 3, replica: 7 ===================================== Write number: 110 Temperature: 1.000000 Total energy: -694.001724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.001724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.001724 (E_RNA) where: Base-Base interactions energy: -465.720 where: short stacking energy: -218.608 Base-Backbone interact. energy: 0.295 local terms energy: -228.577611 where: bonds (distance) C4'-P energy: -44.272 bonds (distance) P-C4' energy: -37.238 flat angles C4'-P-C4' energy: -52.839 flat angles P-C4'-P energy: -30.849 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: 9 ===================================== Write number: 110 Temperature: 1.050000 Total energy: -677.433169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.433169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.433169 (E_RNA) where: Base-Base interactions energy: -465.410 where: short stacking energy: -197.683 Base-Backbone interact. energy: -1.846 local terms energy: -210.177321 where: bonds (distance) C4'-P energy: -36.646 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -44.830 flat angles P-C4'-P energy: -35.221 tors. eta vs tors. theta energy: -52.070 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: 5, replica: 4 ===================================== Write number: 110 Temperature: 1.100000 Total energy: -643.208520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.208520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.208520 (E_RNA) where: Base-Base interactions energy: -431.698 where: short stacking energy: -192.385 Base-Backbone interact. energy: -0.377 local terms energy: -211.133562 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -47.237 flat angles P-C4'-P energy: -27.665 tors. eta vs tors. theta energy: -54.300 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 110 Temperature: 1.150000 Total energy: -520.308527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.308527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.308527 (E_RNA) where: Base-Base interactions energy: -337.226 where: short stacking energy: -145.788 Base-Backbone interact. energy: -0.674 local terms energy: -182.408332 where: bonds (distance) C4'-P energy: -36.770 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -19.711 tors. eta vs tors. theta energy: -34.265 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: 3 ===================================== Write number: 110 Temperature: 1.200000 Total energy: -476.511722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.511722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.511722 (E_RNA) where: Base-Base interactions energy: -290.858 where: short stacking energy: -141.114 Base-Backbone interact. energy: -0.290 local terms energy: -185.364004 where: bonds (distance) C4'-P energy: -37.232 bonds (distance) P-C4' energy: -40.539 flat angles C4'-P-C4' energy: -37.592 flat angles P-C4'-P energy: -33.468 tors. eta vs tors. theta energy: -36.532 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: 1 ===================================== Write number: 110 Temperature: 1.250000 Total energy: -489.125452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.125452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.125452 (E_RNA) where: Base-Base interactions energy: -303.333 where: short stacking energy: -139.966 Base-Backbone interact. energy: -1.992 local terms energy: -183.800817 where: bonds (distance) C4'-P energy: -34.835 bonds (distance) P-C4' energy: -41.065 flat angles C4'-P-C4' energy: -41.638 flat angles P-C4'-P energy: -26.263 tors. eta vs tors. theta energy: -40.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 110 Temperature: 1.300000 Total energy: -400.854905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.854905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.854905 (E_RNA) where: Base-Base interactions energy: -239.527 where: short stacking energy: -102.031 Base-Backbone interact. energy: 1.395 local terms energy: -162.722677 where: bonds (distance) C4'-P energy: -39.722 bonds (distance) P-C4' energy: -45.641 flat angles C4'-P-C4' energy: -30.865 flat angles P-C4'-P energy: -31.145 tors. eta vs tors. theta energy: -15.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 110 Temperature: 1.350000 Total energy: -306.873865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.873865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.873865 (E_RNA) where: Base-Base interactions energy: -149.178 where: short stacking energy: -89.977 Base-Backbone interact. energy: -0.599 local terms energy: -157.096829 where: bonds (distance) C4'-P energy: -29.526 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -40.010 flat angles P-C4'-P energy: -24.966 tors. eta vs tors. theta energy: -17.267 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 111 Temperature: 0.900000 Total energy: -755.306382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.306382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.306382 (E_RNA) where: Base-Base interactions energy: -526.593 where: short stacking energy: -216.243 Base-Backbone interact. energy: -1.826 local terms energy: -226.887956 where: bonds (distance) C4'-P energy: -39.049 bonds (distance) P-C4' energy: -45.485 flat angles C4'-P-C4' energy: -51.278 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -56.990 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 111 Temperature: 0.950000 Total energy: -700.488534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.488534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.488534 (E_RNA) where: Base-Base interactions energy: -465.999 where: short stacking energy: -223.961 Base-Backbone interact. energy: -0.773 local terms energy: -233.716405 where: bonds (distance) C4'-P energy: -46.857 bonds (distance) P-C4' energy: -47.232 flat angles C4'-P-C4' energy: -42.942 flat angles P-C4'-P energy: -33.010 tors. eta vs tors. theta energy: -63.675 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: 8 ===================================== Write number: 111 Temperature: 1.000000 Total energy: -741.660431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.660431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.660431 (E_RNA) where: Base-Base interactions energy: -496.716 where: short stacking energy: -226.138 Base-Backbone interact. energy: -0.059 local terms energy: -244.885292 where: bonds (distance) C4'-P energy: -39.965 bonds (distance) P-C4' energy: -51.305 flat angles C4'-P-C4' energy: -49.135 flat angles P-C4'-P energy: -36.982 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: 4, replica: 4 ===================================== Write number: 111 Temperature: 1.050000 Total energy: -657.119978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.119978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.119978 (E_RNA) where: Base-Base interactions energy: -432.916 where: short stacking energy: -199.255 Base-Backbone interact. energy: -0.462 local terms energy: -223.741164 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -42.357 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -28.902 tors. eta vs tors. theta energy: -59.622 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: 9 ===================================== Write number: 111 Temperature: 1.100000 Total energy: -661.328195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.328195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.328195 (E_RNA) where: Base-Base interactions energy: -455.402 where: short stacking energy: -205.255 Base-Backbone interact. energy: -0.132 local terms energy: -205.795047 where: bonds (distance) C4'-P energy: -37.353 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -23.853 tors. eta vs tors. theta energy: -57.483 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: 6, replica: 5 ===================================== Write number: 111 Temperature: 1.150000 Total energy: -545.167623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.167623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.167623 (E_RNA) where: Base-Base interactions energy: -360.649 where: short stacking energy: -154.229 Base-Backbone interact. energy: -0.442 local terms energy: -184.077008 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -41.808 flat angles C4'-P-C4' energy: -41.158 flat angles P-C4'-P energy: -30.495 tors. eta vs tors. theta energy: -28.053 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: 7, replica: 3 ===================================== Write number: 111 Temperature: 1.200000 Total energy: -470.913692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.913692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.913692 (E_RNA) where: Base-Base interactions energy: -280.553 where: short stacking energy: -115.853 Base-Backbone interact. energy: -0.720 local terms energy: -189.641266 where: bonds (distance) C4'-P energy: -42.473 bonds (distance) P-C4' energy: -46.739 flat angles C4'-P-C4' energy: -41.825 flat angles P-C4'-P energy: -30.152 tors. eta vs tors. theta energy: -28.453 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: 1 ===================================== Write number: 111 Temperature: 1.250000 Total energy: -487.555817 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.555817 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.555817 (E_RNA) where: Base-Base interactions energy: -300.702 where: short stacking energy: -165.728 Base-Backbone interact. energy: -1.297 local terms energy: -185.557375 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -37.048 flat angles C4'-P-C4' energy: -41.239 flat angles P-C4'-P energy: -28.097 tors. eta vs tors. theta energy: -37.797 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: 9, replica: 6 ===================================== Write number: 111 Temperature: 1.300000 Total energy: -376.283222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -376.283222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -376.283222 (E_RNA) where: Base-Base interactions energy: -223.210 where: short stacking energy: -94.446 Base-Backbone interact. energy: 1.264 local terms energy: -154.336909 where: bonds (distance) C4'-P energy: -38.881 bonds (distance) P-C4' energy: -36.827 flat angles C4'-P-C4' energy: -46.140 flat angles P-C4'-P energy: -19.796 tors. eta vs tors. theta energy: -12.693 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: 2 ===================================== Write number: 111 Temperature: 1.350000 Total energy: -306.871137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.871137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.871137 (E_RNA) where: Base-Base interactions energy: -158.552 where: short stacking energy: -95.110 Base-Backbone interact. energy: 0.019 local terms energy: -148.337663 where: bonds (distance) C4'-P energy: -31.370 bonds (distance) P-C4' energy: -40.309 flat angles C4'-P-C4' energy: -31.856 flat angles P-C4'-P energy: -25.523 tors. eta vs tors. theta energy: -19.279 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: 10 ===================================== Write number: 112 Temperature: 0.900000 Total energy: -759.734598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.734598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.734598 (E_RNA) where: Base-Base interactions energy: -521.207 where: short stacking energy: -208.544 Base-Backbone interact. energy: -3.372 local terms energy: -235.155439 where: bonds (distance) C4'-P energy: -41.641 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -52.621 flat angles P-C4'-P energy: -37.700 tors. eta vs tors. theta energy: -61.526 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: 2, replica: 7 ===================================== Write number: 112 Temperature: 0.950000 Total energy: -711.623611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.623611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.623611 (E_RNA) where: Base-Base interactions energy: -480.600 where: short stacking energy: -211.910 Base-Backbone interact. energy: -0.481 local terms energy: -230.542562 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -42.929 flat angles C4'-P-C4' energy: -51.462 flat angles P-C4'-P energy: -26.992 tors. eta vs tors. theta energy: -67.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 112 Temperature: 1.000000 Total energy: -736.668694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.668694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.668694 (E_RNA) where: Base-Base interactions energy: -503.917 where: short stacking energy: -230.146 Base-Backbone interact. energy: -1.768 local terms energy: -230.984241 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -40.638 flat angles C4'-P-C4' energy: -50.725 flat angles P-C4'-P energy: -34.243 tors. eta vs tors. theta energy: -67.711 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: 4, replica: 4 ===================================== Write number: 112 Temperature: 1.050000 Total energy: -678.492246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.492246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.492246 (E_RNA) where: Base-Base interactions energy: -451.084 where: short stacking energy: -212.582 Base-Backbone interact. energy: -0.904 local terms energy: -226.504623 where: bonds (distance) C4'-P energy: -40.304 bonds (distance) P-C4' energy: -44.287 flat angles C4'-P-C4' energy: -41.853 flat angles P-C4'-P energy: -29.128 tors. eta vs tors. theta energy: -70.933 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: 5, replica: 9 ===================================== Write number: 112 Temperature: 1.100000 Total energy: -649.712075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.712075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.712075 (E_RNA) where: Base-Base interactions energy: -430.553 where: short stacking energy: -189.262 Base-Backbone interact. energy: -2.536 local terms energy: -216.623119 where: bonds (distance) C4'-P energy: -39.516 bonds (distance) P-C4' energy: -44.189 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -57.325 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: 5 ===================================== Write number: 112 Temperature: 1.150000 Total energy: -539.681325 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.681325 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.681325 (E_RNA) where: Base-Base interactions energy: -340.309 where: short stacking energy: -139.584 Base-Backbone interact. energy: -0.641 local terms energy: -198.730694 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -47.016 flat angles C4'-P-C4' energy: -49.194 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -29.075 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: 1 ===================================== Write number: 112 Temperature: 1.200000 Total energy: -467.509187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.509187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.509187 (E_RNA) where: Base-Base interactions energy: -277.510 where: short stacking energy: -145.160 Base-Backbone interact. energy: -0.604 local terms energy: -189.395117 where: bonds (distance) C4'-P energy: -44.551 bonds (distance) P-C4' energy: -42.064 flat angles C4'-P-C4' energy: -44.560 flat angles P-C4'-P energy: -27.784 tors. eta vs tors. theta energy: -30.435 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: 3 ===================================== Write number: 112 Temperature: 1.250000 Total energy: -465.583771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.583771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.583771 (E_RNA) where: Base-Base interactions energy: -282.588 where: short stacking energy: -132.147 Base-Backbone interact. energy: 0.589 local terms energy: -183.584395 where: bonds (distance) C4'-P energy: -35.845 bonds (distance) P-C4' energy: -43.827 flat angles C4'-P-C4' energy: -41.752 flat angles P-C4'-P energy: -28.066 tors. eta vs tors. theta energy: -34.093 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: 9, replica: 6 ===================================== Write number: 112 Temperature: 1.300000 Total energy: -334.967394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.967394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.967394 (E_RNA) where: Base-Base interactions energy: -196.708 where: short stacking energy: -85.012 Base-Backbone interact. energy: -0.291 local terms energy: -137.968568 where: bonds (distance) C4'-P energy: -34.386 bonds (distance) P-C4' energy: -32.678 flat angles C4'-P-C4' energy: -29.090 flat angles P-C4'-P energy: -32.836 tors. eta vs tors. theta energy: -8.979 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: 10, replica: 2 ===================================== Write number: 112 Temperature: 1.350000 Total energy: -289.814665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.814665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.814665 (E_RNA) where: Base-Base interactions energy: -140.878 where: short stacking energy: -77.206 Base-Backbone interact. energy: 1.200 local terms energy: -150.136957 where: bonds (distance) C4'-P energy: -37.603 bonds (distance) P-C4' energy: -52.704 flat angles C4'-P-C4' energy: -26.801 flat angles P-C4'-P energy: -21.796 tors. eta vs tors. theta energy: -11.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 113 Temperature: 0.900000 Total energy: -765.703021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.703021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.703021 (E_RNA) where: Base-Base interactions energy: -513.854 where: short stacking energy: -213.733 Base-Backbone interact. energy: -1.336 local terms energy: -250.513660 where: bonds (distance) C4'-P energy: -41.726 bonds (distance) P-C4' energy: -48.797 flat angles C4'-P-C4' energy: -57.561 flat angles P-C4'-P energy: -34.181 tors. eta vs tors. theta energy: -68.248 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: 2, replica: 8 ===================================== Write number: 113 Temperature: 0.950000 Total energy: -741.610212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.610212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.610212 (E_RNA) where: Base-Base interactions energy: -507.794 where: short stacking energy: -207.634 Base-Backbone interact. energy: -0.663 local terms energy: -233.152894 where: bonds (distance) C4'-P energy: -45.265 bonds (distance) P-C4' energy: -40.657 flat angles C4'-P-C4' energy: -52.809 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -61.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 113 Temperature: 1.000000 Total energy: -684.772762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.772762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.772762 (E_RNA) where: Base-Base interactions energy: -458.137 where: short stacking energy: -203.673 Base-Backbone interact. energy: -0.804 local terms energy: -225.830835 where: bonds (distance) C4'-P energy: -41.749 bonds (distance) P-C4' energy: -42.112 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -32.814 tors. eta vs tors. theta energy: -59.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 113 Temperature: 1.050000 Total energy: -680.446172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.446172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.446172 (E_RNA) where: Base-Base interactions energy: -452.840 where: short stacking energy: -215.791 Base-Backbone interact. energy: -0.396 local terms energy: -227.209933 where: bonds (distance) C4'-P energy: -40.348 bonds (distance) P-C4' energy: -38.892 flat angles C4'-P-C4' energy: -47.272 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -69.456 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: 5, replica: 9 ===================================== Write number: 113 Temperature: 1.100000 Total energy: -661.370082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.370082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.370082 (E_RNA) where: Base-Base interactions energy: -463.011 where: short stacking energy: -198.243 Base-Backbone interact. energy: -0.971 local terms energy: -197.388048 where: bonds (distance) C4'-P energy: -30.951 bonds (distance) P-C4' energy: -39.276 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -56.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 113 Temperature: 1.150000 Total energy: -521.402941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.402941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.402941 (E_RNA) where: Base-Base interactions energy: -327.312 where: short stacking energy: -155.810 Base-Backbone interact. energy: -1.386 local terms energy: -192.705365 where: bonds (distance) C4'-P energy: -35.164 bonds (distance) P-C4' energy: -50.489 flat angles C4'-P-C4' energy: -44.035 flat angles P-C4'-P energy: -27.009 tors. eta vs tors. theta energy: -36.009 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: 7, replica: 1 ===================================== Write number: 113 Temperature: 1.200000 Total energy: -491.686039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.686039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.686039 (E_RNA) where: Base-Base interactions energy: -282.246 where: short stacking energy: -130.050 Base-Backbone interact. energy: 3.174 local terms energy: -212.614555 where: bonds (distance) C4'-P energy: -42.703 bonds (distance) P-C4' energy: -44.180 flat angles C4'-P-C4' energy: -51.372 flat angles P-C4'-P energy: -38.069 tors. eta vs tors. theta energy: -36.291 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: 3 ===================================== Write number: 113 Temperature: 1.250000 Total energy: -459.734591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.734591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.734591 (E_RNA) where: Base-Base interactions energy: -274.789 where: short stacking energy: -132.601 Base-Backbone interact. energy: -0.466 local terms energy: -184.479286 where: bonds (distance) C4'-P energy: -36.719 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -42.727 flat angles P-C4'-P energy: -29.296 tors. eta vs tors. theta energy: -27.376 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: 6 ===================================== Write number: 113 Temperature: 1.300000 Total energy: -342.729699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.729699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.729699 (E_RNA) where: Base-Base interactions energy: -195.283 where: short stacking energy: -91.654 Base-Backbone interact. energy: 2.950 local terms energy: -150.396335 where: bonds (distance) C4'-P energy: -30.432 bonds (distance) P-C4' energy: -39.548 flat angles C4'-P-C4' energy: -36.391 flat angles P-C4'-P energy: -30.381 tors. eta vs tors. theta energy: -13.645 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: 10, replica: 2 ===================================== Write number: 113 Temperature: 1.350000 Total energy: -269.540035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.540035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.540035 (E_RNA) where: Base-Base interactions energy: -140.087 where: short stacking energy: -70.291 Base-Backbone interact. energy: -0.823 local terms energy: -128.629624 where: bonds (distance) C4'-P energy: -35.011 bonds (distance) P-C4' energy: -35.191 flat angles C4'-P-C4' energy: -34.091 flat angles P-C4'-P energy: -20.273 tors. eta vs tors. theta energy: -4.064 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: 1, replica: 10 ===================================== Write number: 114 Temperature: 0.900000 Total energy: -765.575457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.575457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.575457 (E_RNA) where: Base-Base interactions energy: -525.088 where: short stacking energy: -227.131 Base-Backbone interact. energy: -0.678 local terms energy: -239.809220 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -51.960 flat angles C4'-P-C4' energy: -51.582 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -67.263 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: 2, replica: 8 ===================================== Write number: 114 Temperature: 0.950000 Total energy: -744.955729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.955729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.955729 (E_RNA) where: Base-Base interactions energy: -493.182 where: short stacking energy: -210.338 Base-Backbone interact. energy: -0.415 local terms energy: -251.358585 where: bonds (distance) C4'-P energy: -46.729 bonds (distance) P-C4' energy: -51.309 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -37.110 tors. eta vs tors. theta energy: -66.521 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 114 Temperature: 1.000000 Total energy: -650.530560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.530560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.530560 (E_RNA) where: Base-Base interactions energy: -438.722 where: short stacking energy: -205.566 Base-Backbone interact. energy: -1.254 local terms energy: -210.553926 where: bonds (distance) C4'-P energy: -47.193 bonds (distance) P-C4' energy: -38.176 flat angles C4'-P-C4' energy: -43.913 flat angles P-C4'-P energy: -29.157 tors. eta vs tors. theta energy: -52.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 114 Temperature: 1.050000 Total energy: -676.442721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.442721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.442721 (E_RNA) where: Base-Base interactions energy: -444.250 where: short stacking energy: -213.672 Base-Backbone interact. energy: -1.107 local terms energy: -231.086104 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -48.200 flat angles C4'-P-C4' energy: -53.281 flat angles P-C4'-P energy: -29.902 tors. eta vs tors. theta energy: -61.454 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: 5, replica: 9 ===================================== Write number: 114 Temperature: 1.100000 Total energy: -654.562938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.562938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.562938 (E_RNA) where: Base-Base interactions energy: -429.973 where: short stacking energy: -201.481 Base-Backbone interact. energy: 0.274 local terms energy: -224.864275 where: bonds (distance) C4'-P energy: -39.143 bonds (distance) P-C4' energy: -45.136 flat angles C4'-P-C4' energy: -55.209 flat angles P-C4'-P energy: -25.994 tors. eta vs tors. theta energy: -59.382 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: 6, replica: 5 ===================================== Write number: 114 Temperature: 1.150000 Total energy: -539.787909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.787909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.787909 (E_RNA) where: Base-Base interactions energy: -337.424 where: short stacking energy: -143.275 Base-Backbone interact. energy: 0.045 local terms energy: -202.408571 where: bonds (distance) C4'-P energy: -45.487 bonds (distance) P-C4' energy: -47.691 flat angles C4'-P-C4' energy: -45.194 flat angles P-C4'-P energy: -26.305 tors. eta vs tors. theta energy: -37.731 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: 3 ===================================== Write number: 114 Temperature: 1.200000 Total energy: -535.625531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.625531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.625531 (E_RNA) where: Base-Base interactions energy: -341.077 where: short stacking energy: -162.588 Base-Backbone interact. energy: -0.372 local terms energy: -194.176728 where: bonds (distance) C4'-P energy: -27.304 bonds (distance) P-C4' energy: -46.452 flat angles C4'-P-C4' energy: -49.100 flat angles P-C4'-P energy: -25.197 tors. eta vs tors. theta energy: -46.124 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: 1 ===================================== Write number: 114 Temperature: 1.250000 Total energy: -483.655039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.655039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.655039 (E_RNA) where: Base-Base interactions energy: -302.559 where: short stacking energy: -141.698 Base-Backbone interact. energy: -1.090 local terms energy: -180.006416 where: bonds (distance) C4'-P energy: -37.880 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -37.168 flat angles P-C4'-P energy: -31.250 tors. eta vs tors. theta energy: -29.736 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: 2 ===================================== Write number: 114 Temperature: 1.300000 Total energy: -307.590184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.590184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.590184 (E_RNA) where: Base-Base interactions energy: -171.599 where: short stacking energy: -89.693 Base-Backbone interact. energy: -1.573 local terms energy: -134.418825 where: bonds (distance) C4'-P energy: -26.174 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -36.553 flat angles P-C4'-P energy: -25.784 tors. eta vs tors. theta energy: -7.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 114 Temperature: 1.350000 Total energy: -285.610806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.610806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.610806 (E_RNA) where: Base-Base interactions energy: -152.340 where: short stacking energy: -72.639 Base-Backbone interact. energy: 2.151 local terms energy: -135.420887 where: bonds (distance) C4'-P energy: -38.389 bonds (distance) P-C4' energy: -39.873 flat angles C4'-P-C4' energy: -34.948 flat angles P-C4'-P energy: -15.734 tors. eta vs tors. theta energy: -6.477 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: 1, replica: 10 ===================================== Write number: 115 Temperature: 0.900000 Total energy: -775.551321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.551321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.551321 (E_RNA) where: Base-Base interactions energy: -534.718 where: short stacking energy: -219.565 Base-Backbone interact. energy: -0.236 local terms energy: -240.598161 where: bonds (distance) C4'-P energy: -46.837 bonds (distance) P-C4' energy: -47.886 flat angles C4'-P-C4' energy: -48.492 flat angles P-C4'-P energy: -33.330 tors. eta vs tors. theta energy: -64.053 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 115 Temperature: 0.950000 Total energy: -749.028919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.028919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.028919 (E_RNA) where: Base-Base interactions energy: -498.155 where: short stacking energy: -226.371 Base-Backbone interact. energy: -0.144 local terms energy: -250.730598 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -49.422 flat angles C4'-P-C4' energy: -52.701 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -70.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 4 ===================================== Write number: 115 Temperature: 1.000000 Total energy: -672.996276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.996276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.996276 (E_RNA) where: Base-Base interactions energy: -435.243 where: short stacking energy: -216.817 Base-Backbone interact. energy: -0.615 local terms energy: -237.138613 where: bonds (distance) C4'-P energy: -47.367 bonds (distance) P-C4' energy: -47.507 flat angles C4'-P-C4' energy: -41.754 flat angles P-C4'-P energy: -37.798 tors. eta vs tors. theta energy: -62.712 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: 9 ===================================== Write number: 115 Temperature: 1.050000 Total energy: -675.616031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.616031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.616031 (E_RNA) where: Base-Base interactions energy: -452.153 where: short stacking energy: -207.112 Base-Backbone interact. energy: -0.287 local terms energy: -223.176591 where: bonds (distance) C4'-P energy: -39.724 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -44.456 flat angles P-C4'-P energy: -34.461 tors. eta vs tors. theta energy: -56.540 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: 7 ===================================== Write number: 115 Temperature: 1.100000 Total energy: -665.504930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.504930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.504930 (E_RNA) where: Base-Base interactions energy: -451.565 where: short stacking energy: -202.194 Base-Backbone interact. energy: -1.198 local terms energy: -212.742193 where: bonds (distance) C4'-P energy: -39.484 bonds (distance) P-C4' energy: -31.320 flat angles C4'-P-C4' energy: -50.489 flat angles P-C4'-P energy: -33.912 tors. eta vs tors. theta energy: -57.537 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: 6, replica: 5 ===================================== Write number: 115 Temperature: 1.150000 Total energy: -542.531595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.531595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.531595 (E_RNA) where: Base-Base interactions energy: -342.773 where: short stacking energy: -156.290 Base-Backbone interact. energy: -0.868 local terms energy: -198.890633 where: bonds (distance) C4'-P energy: -46.464 bonds (distance) P-C4' energy: -48.581 flat angles C4'-P-C4' energy: -44.246 flat angles P-C4'-P energy: -27.340 tors. eta vs tors. theta energy: -32.260 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: 3 ===================================== Write number: 115 Temperature: 1.200000 Total energy: -538.547361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.547361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.547361 (E_RNA) where: Base-Base interactions energy: -338.483 where: short stacking energy: -165.987 Base-Backbone interact. energy: -1.067 local terms energy: -198.996669 where: bonds (distance) C4'-P energy: -45.974 bonds (distance) P-C4' energy: -38.838 flat angles C4'-P-C4' energy: -43.394 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -41.100 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: 8, replica: 1 ===================================== Write number: 115 Temperature: 1.250000 Total energy: -475.132685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.132685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.132685 (E_RNA) where: Base-Base interactions energy: -292.519 where: short stacking energy: -142.958 Base-Backbone interact. energy: -0.078 local terms energy: -182.535562 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -44.619 flat angles C4'-P-C4' energy: -43.400 flat angles P-C4'-P energy: -24.282 tors. eta vs tors. theta energy: -32.361 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: 9, replica: 2 ===================================== Write number: 115 Temperature: 1.300000 Total energy: -319.266672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.266672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.266672 (E_RNA) where: Base-Base interactions energy: -174.327 where: short stacking energy: -87.607 Base-Backbone interact. energy: -0.210 local terms energy: -144.729479 where: bonds (distance) C4'-P energy: -39.111 bonds (distance) P-C4' energy: -38.549 flat angles C4'-P-C4' energy: -37.025 flat angles P-C4'-P energy: -21.585 tors. eta vs tors. theta energy: -8.459 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: 10, replica: 6 ===================================== Write number: 115 Temperature: 1.350000 Total energy: -257.237617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.237617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.237617 (E_RNA) where: Base-Base interactions energy: -122.059 where: short stacking energy: -72.285 Base-Backbone interact. energy: 1.628 local terms energy: -136.806577 where: bonds (distance) C4'-P energy: -30.044 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -26.421 tors. eta vs tors. theta energy: 0.181 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: 1, replica: 8 ===================================== Write number: 116 Temperature: 0.900000 Total energy: -781.968232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.968232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.968232 (E_RNA) where: Base-Base interactions energy: -523.884 where: short stacking energy: -247.442 Base-Backbone interact. energy: 0.335 local terms energy: -258.418917 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -47.248 flat angles C4'-P-C4' energy: -55.536 flat angles P-C4'-P energy: -40.437 tors. eta vs tors. theta energy: -70.265 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: 2, replica: 10 ===================================== Write number: 116 Temperature: 0.950000 Total energy: -761.608693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.608693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.608693 (E_RNA) where: Base-Base interactions energy: -529.204 where: short stacking energy: -217.850 Base-Backbone interact. energy: -1.454 local terms energy: -230.950672 where: bonds (distance) C4'-P energy: -40.830 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -34.162 tors. eta vs tors. theta energy: -65.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 116 Temperature: 1.000000 Total energy: -717.296120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.296120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.296120 (E_RNA) where: Base-Base interactions energy: -474.345 where: short stacking energy: -221.263 Base-Backbone interact. energy: -1.236 local terms energy: -241.715065 where: bonds (distance) C4'-P energy: -44.612 bonds (distance) P-C4' energy: -50.535 flat angles C4'-P-C4' energy: -46.557 flat angles P-C4'-P energy: -35.449 tors. eta vs tors. theta energy: -64.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 116 Temperature: 1.050000 Total energy: -664.294600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.294600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.294600 (E_RNA) where: Base-Base interactions energy: -442.987 where: short stacking energy: -200.867 Base-Backbone interact. energy: -0.571 local terms energy: -220.736314 where: bonds (distance) C4'-P energy: -40.212 bonds (distance) P-C4' energy: -50.726 flat angles C4'-P-C4' energy: -42.736 flat angles P-C4'-P energy: -30.856 tors. eta vs tors. theta energy: -56.206 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: 5, replica: 7 ===================================== Write number: 116 Temperature: 1.100000 Total energy: -621.860419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.860419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.860419 (E_RNA) where: Base-Base interactions energy: -397.721 where: short stacking energy: -192.926 Base-Backbone interact. energy: -0.140 local terms energy: -223.998839 where: bonds (distance) C4'-P energy: -37.015 bonds (distance) P-C4' energy: -47.372 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -22.019 tors. eta vs tors. theta energy: -66.938 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: 6, replica: 5 ===================================== Write number: 116 Temperature: 1.150000 Total energy: -533.977460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.977460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.977460 (E_RNA) where: Base-Base interactions energy: -375.774 where: short stacking energy: -161.297 Base-Backbone interact. energy: 1.993 local terms energy: -160.196473 where: bonds (distance) C4'-P energy: -22.407 bonds (distance) P-C4' energy: -36.711 flat angles C4'-P-C4' energy: -39.498 flat angles P-C4'-P energy: -21.785 tors. eta vs tors. theta energy: -39.796 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: 1 ===================================== Write number: 116 Temperature: 1.200000 Total energy: -472.462874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.462874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.462874 (E_RNA) where: Base-Base interactions energy: -286.767 where: short stacking energy: -134.858 Base-Backbone interact. energy: -0.863 local terms energy: -184.832941 where: bonds (distance) C4'-P energy: -41.269 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -34.340 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -40.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 116 Temperature: 1.250000 Total energy: -496.251508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.251508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.251508 (E_RNA) where: Base-Base interactions energy: -316.022 where: short stacking energy: -144.261 Base-Backbone interact. energy: 1.654 local terms energy: -181.883686 where: bonds (distance) C4'-P energy: -35.099 bonds (distance) P-C4' energy: -35.631 flat angles C4'-P-C4' energy: -46.138 flat angles P-C4'-P energy: -27.255 tors. eta vs tors. theta energy: -37.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 116 Temperature: 1.300000 Total energy: -326.834612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.834612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.834612 (E_RNA) where: Base-Base interactions energy: -172.466 where: short stacking energy: -96.474 Base-Backbone interact. energy: -1.633 local terms energy: -152.735214 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -45.262 flat angles C4'-P-C4' energy: -37.620 flat angles P-C4'-P energy: -15.328 tors. eta vs tors. theta energy: -17.971 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: 10, replica: 6 ===================================== Write number: 116 Temperature: 1.350000 Total energy: -295.469001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.469001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.469001 (E_RNA) where: Base-Base interactions energy: -134.672 where: short stacking energy: -74.042 Base-Backbone interact. energy: -1.263 local terms energy: -159.534233 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -43.877 flat angles C4'-P-C4' energy: -36.780 flat angles P-C4'-P energy: -30.499 tors. eta vs tors. theta energy: -4.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 117 Temperature: 0.900000 Total energy: -767.656472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.656472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.656472 (E_RNA) where: Base-Base interactions energy: -508.405 where: short stacking energy: -228.731 Base-Backbone interact. energy: -0.330 local terms energy: -258.921673 where: bonds (distance) C4'-P energy: -45.110 bonds (distance) P-C4' energy: -49.330 flat angles C4'-P-C4' energy: -49.158 flat angles P-C4'-P energy: -39.042 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: 117 Temperature: 0.950000 Total energy: -754.859326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.859326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.859326 (E_RNA) where: Base-Base interactions energy: -532.634 where: short stacking energy: -229.740 Base-Backbone interact. energy: -1.001 local terms energy: -221.224235 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -46.121 flat angles P-C4'-P energy: -25.623 tors. eta vs tors. theta energy: -67.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 117 Temperature: 1.000000 Total energy: -722.624526 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.624526 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.624526 (E_RNA) where: Base-Base interactions energy: -488.709 where: short stacking energy: -226.403 Base-Backbone interact. energy: -0.361 local terms energy: -233.554129 where: bonds (distance) C4'-P energy: -43.213 bonds (distance) P-C4' energy: -49.461 flat angles C4'-P-C4' energy: -48.294 flat angles P-C4'-P energy: -26.084 tors. eta vs tors. theta energy: -66.502 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: 7 ===================================== Write number: 117 Temperature: 1.050000 Total energy: -639.994492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.994492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.994492 (E_RNA) where: Base-Base interactions energy: -422.312 where: short stacking energy: -194.592 Base-Backbone interact. energy: -0.804 local terms energy: -216.878512 where: bonds (distance) C4'-P energy: -40.270 bonds (distance) P-C4' energy: -46.027 flat angles C4'-P-C4' energy: -39.443 flat angles P-C4'-P energy: -36.039 tors. eta vs tors. theta energy: -55.100 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: 4 ===================================== Write number: 117 Temperature: 1.100000 Total energy: -610.777038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.777038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.777038 (E_RNA) where: Base-Base interactions energy: -401.700 where: short stacking energy: -176.089 Base-Backbone interact. energy: 0.569 local terms energy: -209.646198 where: bonds (distance) C4'-P energy: -39.526 bonds (distance) P-C4' energy: -45.317 flat angles C4'-P-C4' energy: -48.036 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -49.152 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: 6, replica: 5 ===================================== Write number: 117 Temperature: 1.150000 Total energy: -552.160828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -552.160828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -552.160828 (E_RNA) where: Base-Base interactions energy: -353.177 where: short stacking energy: -152.554 Base-Backbone interact. energy: -1.162 local terms energy: -197.822514 where: bonds (distance) C4'-P energy: -46.335 bonds (distance) P-C4' energy: -38.160 flat angles C4'-P-C4' energy: -51.898 flat angles P-C4'-P energy: -27.128 tors. eta vs tors. theta energy: -34.302 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 117 Temperature: 1.200000 Total energy: -478.549642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.549642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.549642 (E_RNA) where: Base-Base interactions energy: -296.547 where: short stacking energy: -129.807 Base-Backbone interact. energy: -0.506 local terms energy: -181.496610 where: bonds (distance) C4'-P energy: -43.612 bonds (distance) P-C4' energy: -41.078 flat angles C4'-P-C4' energy: -47.040 flat angles P-C4'-P energy: -19.294 tors. eta vs tors. theta energy: -30.473 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: 8, replica: 3 ===================================== Write number: 117 Temperature: 1.250000 Total energy: -499.313814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.313814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.313814 (E_RNA) where: Base-Base interactions energy: -331.378 where: short stacking energy: -153.424 Base-Backbone interact. energy: 1.832 local terms energy: -169.767080 where: bonds (distance) C4'-P energy: -40.227 bonds (distance) P-C4' energy: -38.372 flat angles C4'-P-C4' energy: -32.756 flat angles P-C4'-P energy: -19.137 tors. eta vs tors. theta energy: -39.275 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: 9, replica: 2 ===================================== Write number: 117 Temperature: 1.300000 Total energy: -345.404482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.404482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.404482 (E_RNA) where: Base-Base interactions energy: -195.021 where: short stacking energy: -110.898 Base-Backbone interact. energy: -0.615 local terms energy: -149.768701 where: bonds (distance) C4'-P energy: -28.110 bonds (distance) P-C4' energy: -44.132 flat angles C4'-P-C4' energy: -41.755 flat angles P-C4'-P energy: -17.071 tors. eta vs tors. theta energy: -18.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 117 Temperature: 1.350000 Total energy: -311.218092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.218092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.218092 (E_RNA) where: Base-Base interactions energy: -163.226 where: short stacking energy: -80.027 Base-Backbone interact. energy: -1.582 local terms energy: -146.410027 where: bonds (distance) C4'-P energy: -39.313 bonds (distance) P-C4' energy: -49.512 flat angles C4'-P-C4' energy: -39.191 flat angles P-C4'-P energy: -16.565 tors. eta vs tors. theta energy: -1.829 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: 1, replica: 10 ===================================== Write number: 118 Temperature: 0.900000 Total energy: -777.901471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.901471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.901471 (E_RNA) where: Base-Base interactions energy: -526.783 where: short stacking energy: -223.613 Base-Backbone interact. energy: -1.540 local terms energy: -249.578696 where: bonds (distance) C4'-P energy: -49.809 bonds (distance) P-C4' energy: -45.405 flat angles C4'-P-C4' energy: -52.274 flat angles P-C4'-P energy: -33.692 tors. eta vs tors. theta energy: -68.398 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 118 Temperature: 0.950000 Total energy: -745.308876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.308876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.308876 (E_RNA) where: Base-Base interactions energy: -500.652 where: short stacking energy: -213.787 Base-Backbone interact. energy: -0.227 local terms energy: -244.429458 where: bonds (distance) C4'-P energy: -48.183 bonds (distance) P-C4' energy: -47.961 flat angles C4'-P-C4' energy: -49.897 flat angles P-C4'-P energy: -33.089 tors. eta vs tors. theta energy: -65.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 118 Temperature: 1.000000 Total energy: -699.706527 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.706527 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.706527 (E_RNA) where: Base-Base interactions energy: -463.912 where: short stacking energy: -207.993 Base-Backbone interact. energy: -0.871 local terms energy: -234.923576 where: bonds (distance) C4'-P energy: -50.258 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -60.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 118 Temperature: 1.050000 Total energy: -643.962662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.962662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.962662 (E_RNA) where: Base-Base interactions energy: -440.840 where: short stacking energy: -205.336 Base-Backbone interact. energy: -0.782 local terms energy: -202.340419 where: bonds (distance) C4'-P energy: -32.001 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -29.701 tors. eta vs tors. theta energy: -52.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 118 Temperature: 1.100000 Total energy: -555.987512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.987512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.987512 (E_RNA) where: Base-Base interactions energy: -363.250 where: short stacking energy: -171.074 Base-Backbone interact. energy: 0.140 local terms energy: -192.877952 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -31.843 flat angles C4'-P-C4' energy: -45.340 flat angles P-C4'-P energy: -31.169 tors. eta vs tors. theta energy: -46.200 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: 6, replica: 4 ===================================== Write number: 118 Temperature: 1.150000 Total energy: -608.811151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.811151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.811151 (E_RNA) where: Base-Base interactions energy: -403.925 where: short stacking energy: -191.823 Base-Backbone interact. energy: 1.302 local terms energy: -206.188189 where: bonds (distance) C4'-P energy: -44.212 bonds (distance) P-C4' energy: -36.778 flat angles C4'-P-C4' energy: -47.632 flat angles P-C4'-P energy: -20.953 tors. eta vs tors. theta energy: -56.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 118 Temperature: 1.200000 Total energy: -490.866482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.866482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.866482 (E_RNA) where: Base-Base interactions energy: -301.760 where: short stacking energy: -133.089 Base-Backbone interact. energy: 1.417 local terms energy: -190.523284 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -41.482 flat angles C4'-P-C4' energy: -46.719 flat angles P-C4'-P energy: -24.892 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: 8, replica: 1 ===================================== Write number: 118 Temperature: 1.250000 Total energy: -461.060208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.060208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.060208 (E_RNA) where: Base-Base interactions energy: -282.085 where: short stacking energy: -138.123 Base-Backbone interact. energy: -0.954 local terms energy: -178.021042 where: bonds (distance) C4'-P energy: -38.779 bonds (distance) P-C4' energy: -35.483 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -20.750 tors. eta vs tors. theta energy: -36.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 118 Temperature: 1.300000 Total energy: -302.652129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.652129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.652129 (E_RNA) where: Base-Base interactions energy: -161.030 where: short stacking energy: -90.562 Base-Backbone interact. energy: 3.016 local terms energy: -144.638279 where: bonds (distance) C4'-P energy: -34.006 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -27.522 tors. eta vs tors. theta energy: -2.430 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: 10, replica: 2 ===================================== Write number: 118 Temperature: 1.350000 Total energy: -308.612680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.612680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.612680 (E_RNA) where: Base-Base interactions energy: -159.912 where: short stacking energy: -100.279 Base-Backbone interact. energy: -0.283 local terms energy: -148.417801 where: bonds (distance) C4'-P energy: -34.694 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -36.979 flat angles P-C4'-P energy: -25.967 tors. eta vs tors. theta energy: -8.149 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: 10 ===================================== Write number: 119 Temperature: 0.900000 Total energy: -780.508870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.508870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.508870 (E_RNA) where: Base-Base interactions energy: -534.403 where: short stacking energy: -234.237 Base-Backbone interact. energy: 4.313 local terms energy: -250.418254 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -50.926 flat angles P-C4'-P energy: -38.726 tors. eta vs tors. theta energy: -69.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 119 Temperature: 0.950000 Total energy: -764.970149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.970149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.970149 (E_RNA) where: Base-Base interactions energy: -513.388 where: short stacking energy: -230.929 Base-Backbone interact. energy: -0.509 local terms energy: -251.073843 where: bonds (distance) C4'-P energy: -46.361 bonds (distance) P-C4' energy: -51.128 flat angles C4'-P-C4' energy: -54.187 flat angles P-C4'-P energy: -30.521 tors. eta vs tors. theta energy: -68.877 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: 3, replica: 9 ===================================== Write number: 119 Temperature: 1.000000 Total energy: -700.963104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.963104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.963104 (E_RNA) where: Base-Base interactions energy: -484.634 where: short stacking energy: -206.515 Base-Backbone interact. energy: -1.479 local terms energy: -214.850149 where: bonds (distance) C4'-P energy: -34.084 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -47.498 flat angles P-C4'-P energy: -35.359 tors. eta vs tors. theta energy: -54.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 119 Temperature: 1.050000 Total energy: -641.345754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.345754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.345754 (E_RNA) where: Base-Base interactions energy: -436.022 where: short stacking energy: -193.430 Base-Backbone interact. energy: -0.668 local terms energy: -204.655046 where: bonds (distance) C4'-P energy: -49.134 bonds (distance) P-C4' energy: -37.615 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -47.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 5 ===================================== Write number: 119 Temperature: 1.100000 Total energy: -579.145863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.145863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.145863 (E_RNA) where: Base-Base interactions energy: -379.266 where: short stacking energy: -168.140 Base-Backbone interact. energy: -1.443 local terms energy: -198.436490 where: bonds (distance) C4'-P energy: -39.956 bonds (distance) P-C4' energy: -41.588 flat angles C4'-P-C4' energy: -46.867 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -44.541 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: 4 ===================================== Write number: 119 Temperature: 1.150000 Total energy: -588.780793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.780793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.780793 (E_RNA) where: Base-Base interactions energy: -397.633 where: short stacking energy: -176.632 Base-Backbone interact. energy: 0.046 local terms energy: -191.193996 where: bonds (distance) C4'-P energy: -32.357 bonds (distance) P-C4' energy: -43.296 flat angles C4'-P-C4' energy: -39.949 flat angles P-C4'-P energy: -23.715 tors. eta vs tors. theta energy: -51.878 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: 3 ===================================== Write number: 119 Temperature: 1.200000 Total energy: -488.619219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.619219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.619219 (E_RNA) where: Base-Base interactions energy: -303.075 where: short stacking energy: -144.934 Base-Backbone interact. energy: 1.506 local terms energy: -187.050054 where: bonds (distance) C4'-P energy: -35.283 bonds (distance) P-C4' energy: -48.198 flat angles C4'-P-C4' energy: -39.850 flat angles P-C4'-P energy: -28.476 tors. eta vs tors. theta energy: -35.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 119 Temperature: 1.250000 Total energy: -421.256375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.256375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.256375 (E_RNA) where: Base-Base interactions energy: -267.107 where: short stacking energy: -115.049 Base-Backbone interact. energy: -0.833 local terms energy: -153.316344 where: bonds (distance) C4'-P energy: -34.340 bonds (distance) P-C4' energy: -36.369 flat angles C4'-P-C4' energy: -41.466 flat angles P-C4'-P energy: -24.144 tors. eta vs tors. theta energy: -16.996 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: 6 ===================================== Write number: 119 Temperature: 1.300000 Total energy: -282.810339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.810339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.810339 (E_RNA) where: Base-Base interactions energy: -146.522 where: short stacking energy: -76.205 Base-Backbone interact. energy: -0.835 local terms energy: -135.452867 where: bonds (distance) C4'-P energy: -41.256 bonds (distance) P-C4' energy: -38.612 flat angles C4'-P-C4' energy: -32.106 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: 3.284 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: 2 ===================================== Write number: 119 Temperature: 1.350000 Total energy: -286.581363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.581363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.581363 (E_RNA) where: Base-Base interactions energy: -154.291 where: short stacking energy: -73.317 Base-Backbone interact. energy: -0.695 local terms energy: -131.595426 where: bonds (distance) C4'-P energy: -27.586 bonds (distance) P-C4' energy: -42.886 flat angles C4'-P-C4' energy: -40.911 flat angles P-C4'-P energy: -18.242 tors. eta vs tors. theta energy: -1.970 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: 1, replica: 8 ===================================== Write number: 120 Temperature: 0.900000 Total energy: -774.427693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.427693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.427693 (E_RNA) where: Base-Base interactions energy: -528.299 where: short stacking energy: -244.024 Base-Backbone interact. energy: -0.603 local terms energy: -245.524842 where: bonds (distance) C4'-P energy: -40.154 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -50.435 flat angles P-C4'-P energy: -39.099 tors. eta vs tors. theta energy: -69.535 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: 10 ===================================== Write number: 120 Temperature: 0.950000 Total energy: -740.441145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.441145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.441145 (E_RNA) where: Base-Base interactions energy: -504.625 where: short stacking energy: -212.935 Base-Backbone interact. energy: -0.847 local terms energy: -234.969266 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -47.583 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -32.759 tors. eta vs tors. theta energy: -61.760 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 120 Temperature: 1.000000 Total energy: -697.797142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.797142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.797142 (E_RNA) where: Base-Base interactions energy: -472.505 where: short stacking energy: -202.666 Base-Backbone interact. energy: -0.661 local terms energy: -224.631671 where: bonds (distance) C4'-P energy: -39.299 bonds (distance) P-C4' energy: -47.571 flat angles C4'-P-C4' energy: -44.206 flat angles P-C4'-P energy: -35.901 tors. eta vs tors. theta energy: -57.655 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: 9 ===================================== Write number: 120 Temperature: 1.050000 Total energy: -678.140867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.140867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.140867 (E_RNA) where: Base-Base interactions energy: -455.678 where: short stacking energy: -209.545 Base-Backbone interact. energy: -0.810 local terms energy: -221.653241 where: bonds (distance) C4'-P energy: -40.397 bonds (distance) P-C4' energy: -38.733 flat angles C4'-P-C4' energy: -50.924 flat angles P-C4'-P energy: -34.723 tors. eta vs tors. theta energy: -56.877 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: 5, replica: 4 ===================================== Write number: 120 Temperature: 1.100000 Total energy: -582.982214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.982214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.982214 (E_RNA) where: Base-Base interactions energy: -371.202 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.316 local terms energy: -211.464445 where: bonds (distance) C4'-P energy: -49.399 bonds (distance) P-C4' energy: -41.909 flat angles C4'-P-C4' energy: -46.307 flat angles P-C4'-P energy: -33.659 tors. eta vs tors. theta energy: -40.190 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 120 Temperature: 1.150000 Total energy: -535.689017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.689017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.689017 (E_RNA) where: Base-Base interactions energy: -339.850 where: short stacking energy: -148.576 Base-Backbone interact. energy: 1.239 local terms energy: -197.077725 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -42.222 flat angles C4'-P-C4' energy: -45.593 flat angles P-C4'-P energy: -27.803 tors. eta vs tors. theta energy: -35.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 120 Temperature: 1.200000 Total energy: -477.385586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.385586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.385586 (E_RNA) where: Base-Base interactions energy: -282.834 where: short stacking energy: -137.612 Base-Backbone interact. energy: -0.156 local terms energy: -194.395170 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -36.372 flat angles C4'-P-C4' energy: -46.817 flat angles P-C4'-P energy: -28.888 tors. eta vs tors. theta energy: -38.021 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: 8, replica: 3 ===================================== Write number: 120 Temperature: 1.250000 Total energy: -472.736521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.736521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.736521 (E_RNA) where: Base-Base interactions energy: -308.916 where: short stacking energy: -146.128 Base-Backbone interact. energy: -0.590 local terms energy: -163.230517 where: bonds (distance) C4'-P energy: -32.382 bonds (distance) P-C4' energy: -38.599 flat angles C4'-P-C4' energy: -40.690 flat angles P-C4'-P energy: -21.918 tors. eta vs tors. theta energy: -29.642 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: 9, replica: 2 ===================================== Write number: 120 Temperature: 1.300000 Total energy: -296.906372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.906372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.906372 (E_RNA) where: Base-Base interactions energy: -157.643 where: short stacking energy: -82.436 Base-Backbone interact. energy: -0.064 local terms energy: -139.199331 where: bonds (distance) C4'-P energy: -33.000 bonds (distance) P-C4' energy: -28.606 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -21.671 tors. eta vs tors. theta energy: -11.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 120 Temperature: 1.350000 Total energy: -257.671064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.671064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.671064 (E_RNA) where: Base-Base interactions energy: -130.747 where: short stacking energy: -68.421 Base-Backbone interact. energy: -1.295 local terms energy: -125.628895 where: bonds (distance) C4'-P energy: -34.650 bonds (distance) P-C4' energy: -41.528 flat angles C4'-P-C4' energy: -35.925 flat angles P-C4'-P energy: -18.222 tors. eta vs tors. theta energy: 4.697 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: 1, replica: 8 ===================================== Write number: 121 Temperature: 0.900000 Total energy: -766.617652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.617652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.617652 (E_RNA) where: Base-Base interactions energy: -516.298 where: short stacking energy: -244.023 Base-Backbone interact. energy: 0.445 local terms energy: -250.764751 where: bonds (distance) C4'-P energy: -44.862 bonds (distance) P-C4' energy: -47.196 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -38.295 tors. eta vs tors. theta energy: -68.627 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: 2, replica: 10 ===================================== Write number: 121 Temperature: 0.950000 Total energy: -747.320815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.320815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.320815 (E_RNA) where: Base-Base interactions energy: -505.867 where: short stacking energy: -208.013 Base-Backbone interact. energy: -1.058 local terms energy: -240.396463 where: bonds (distance) C4'-P energy: -48.195 bonds (distance) P-C4' energy: -51.314 flat angles C4'-P-C4' energy: -53.291 flat angles P-C4'-P energy: -29.167 tors. eta vs tors. theta energy: -58.430 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: 3, replica: 7 ===================================== Write number: 121 Temperature: 1.000000 Total energy: -684.708982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.708982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.708982 (E_RNA) where: Base-Base interactions energy: -459.882 where: short stacking energy: -197.459 Base-Backbone interact. energy: -0.408 local terms energy: -224.419036 where: bonds (distance) C4'-P energy: -39.557 bonds (distance) P-C4' energy: -44.692 flat angles C4'-P-C4' energy: -53.972 flat angles P-C4'-P energy: -32.489 tors. eta vs tors. theta energy: -53.709 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: 4, replica: 9 ===================================== Write number: 121 Temperature: 1.050000 Total energy: -663.118660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.118660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.118660 (E_RNA) where: Base-Base interactions energy: -434.189 where: short stacking energy: -203.473 Base-Backbone interact. energy: -0.091 local terms energy: -228.838386 where: bonds (distance) C4'-P energy: -42.204 bonds (distance) P-C4' energy: -43.685 flat angles C4'-P-C4' energy: -50.037 flat angles P-C4'-P energy: -33.176 tors. eta vs tors. theta energy: -59.737 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: 5, replica: 4 ===================================== Write number: 121 Temperature: 1.100000 Total energy: -627.754003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.754003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.754003 (E_RNA) where: Base-Base interactions energy: -427.272 where: short stacking energy: -189.679 Base-Backbone interact. energy: -0.441 local terms energy: -200.040362 where: bonds (distance) C4'-P energy: -40.750 bonds (distance) P-C4' energy: -44.905 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -52.363 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: 6, replica: 1 ===================================== Write number: 121 Temperature: 1.150000 Total energy: -442.828933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.828933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.828933 (E_RNA) where: Base-Base interactions energy: -275.334 where: short stacking energy: -129.010 Base-Backbone interact. energy: -0.985 local terms energy: -166.509973 where: bonds (distance) C4'-P energy: -43.673 bonds (distance) P-C4' energy: -30.010 flat angles C4'-P-C4' energy: -29.223 flat angles P-C4'-P energy: -24.037 tors. eta vs tors. theta energy: -39.567 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: 7, replica: 5 ===================================== Write number: 121 Temperature: 1.200000 Total energy: -535.536586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.536586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.536586 (E_RNA) where: Base-Base interactions energy: -342.937 where: short stacking energy: -147.726 Base-Backbone interact. energy: -0.449 local terms energy: -192.150934 where: bonds (distance) C4'-P energy: -33.622 bonds (distance) P-C4' energy: -46.640 flat angles C4'-P-C4' energy: -49.022 flat angles P-C4'-P energy: -23.429 tors. eta vs tors. theta energy: -39.438 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: 8, replica: 3 ===================================== Write number: 121 Temperature: 1.250000 Total energy: -442.959048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.959048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.959048 (E_RNA) where: Base-Base interactions energy: -287.813 where: short stacking energy: -136.623 Base-Backbone interact. energy: -0.643 local terms energy: -154.502885 where: bonds (distance) C4'-P energy: -37.552 bonds (distance) P-C4' energy: -31.376 flat angles C4'-P-C4' energy: -33.999 flat angles P-C4'-P energy: -19.659 tors. eta vs tors. theta energy: -31.916 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: 2 ===================================== Write number: 121 Temperature: 1.300000 Total energy: -280.347967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.347967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.347967 (E_RNA) where: Base-Base interactions energy: -141.194 where: short stacking energy: -98.887 Base-Backbone interact. energy: 1.176 local terms energy: -140.329523 where: bonds (distance) C4'-P energy: -22.184 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -38.452 flat angles P-C4'-P energy: -29.333 tors. eta vs tors. theta energy: -8.981 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: 10, replica: 6 ===================================== Write number: 121 Temperature: 1.350000 Total energy: -292.513632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.513632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.513632 (E_RNA) where: Base-Base interactions energy: -161.120 where: short stacking energy: -82.292 Base-Backbone interact. energy: -1.037 local terms energy: -130.357299 where: bonds (distance) C4'-P energy: -36.866 bonds (distance) P-C4' energy: -27.781 flat angles C4'-P-C4' energy: -35.997 flat angles P-C4'-P energy: -16.855 tors. eta vs tors. theta energy: -12.857 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: 1, replica: 8 ===================================== Write number: 122 Temperature: 0.900000 Total energy: -756.722341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.722341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.722341 (E_RNA) where: Base-Base interactions energy: -514.676 where: short stacking energy: -236.903 Base-Backbone interact. energy: -0.221 local terms energy: -241.824577 where: bonds (distance) C4'-P energy: -40.203 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -51.908 flat angles P-C4'-P energy: -35.072 tors. eta vs tors. theta energy: -70.759 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: 2, replica: 10 ===================================== Write number: 122 Temperature: 0.950000 Total energy: -744.677537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.677537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.677537 (E_RNA) where: Base-Base interactions energy: -510.707 where: short stacking energy: -205.732 Base-Backbone interact. energy: -0.203 local terms energy: -233.767349 where: bonds (distance) C4'-P energy: -47.700 bonds (distance) P-C4' energy: -41.410 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -34.673 tors. eta vs tors. theta energy: -59.283 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: 9 ===================================== Write number: 122 Temperature: 1.000000 Total energy: -691.835368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.835368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.835368 (E_RNA) where: Base-Base interactions energy: -465.580 where: short stacking energy: -206.658 Base-Backbone interact. energy: -0.106 local terms energy: -226.148541 where: bonds (distance) C4'-P energy: -46.799 bonds (distance) P-C4' energy: -40.235 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -31.569 tors. eta vs tors. theta energy: -59.356 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: 4, replica: 7 ===================================== Write number: 122 Temperature: 1.050000 Total energy: -676.845994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.845994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.845994 (E_RNA) where: Base-Base interactions energy: -457.819 where: short stacking energy: -185.974 Base-Backbone interact. energy: -2.089 local terms energy: -216.937248 where: bonds (distance) C4'-P energy: -48.861 bonds (distance) P-C4' energy: -42.618 flat angles C4'-P-C4' energy: -43.266 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -52.426 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: 5, replica: 4 ===================================== Write number: 122 Temperature: 1.100000 Total energy: -606.752407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.752407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.752407 (E_RNA) where: Base-Base interactions energy: -396.747 where: short stacking energy: -194.190 Base-Backbone interact. energy: 1.491 local terms energy: -211.496379 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -50.569 flat angles P-C4'-P energy: -31.567 tors. eta vs tors. theta energy: -54.671 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: 1 ===================================== Write number: 122 Temperature: 1.150000 Total energy: -457.370222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.370222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.370222 (E_RNA) where: Base-Base interactions energy: -270.314 where: short stacking energy: -114.700 Base-Backbone interact. energy: -0.258 local terms energy: -186.798711 where: bonds (distance) C4'-P energy: -33.871 bonds (distance) P-C4' energy: -48.882 flat angles C4'-P-C4' energy: -42.990 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -30.803 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: 7, replica: 5 ===================================== Write number: 122 Temperature: 1.200000 Total energy: -533.375724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.375724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.375724 (E_RNA) where: Base-Base interactions energy: -351.145 where: short stacking energy: -159.595 Base-Backbone interact. energy: -0.778 local terms energy: -181.453651 where: bonds (distance) C4'-P energy: -43.837 bonds (distance) P-C4' energy: -36.900 flat angles C4'-P-C4' energy: -43.642 flat angles P-C4'-P energy: -18.363 tors. eta vs tors. theta energy: -38.712 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: 3 ===================================== Write number: 122 Temperature: 1.250000 Total energy: -447.574007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.574007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.574007 (E_RNA) where: Base-Base interactions energy: -286.385 where: short stacking energy: -135.830 Base-Backbone interact. energy: -1.050 local terms energy: -160.138961 where: bonds (distance) C4'-P energy: -30.319 bonds (distance) P-C4' energy: -45.541 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -27.973 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: 2 ===================================== Write number: 122 Temperature: 1.300000 Total energy: -257.662161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.662161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.662161 (E_RNA) where: Base-Base interactions energy: -114.614 where: short stacking energy: -83.027 Base-Backbone interact. energy: 0.862 local terms energy: -143.910054 where: bonds (distance) C4'-P energy: -43.891 bonds (distance) P-C4' energy: -42.693 flat angles C4'-P-C4' energy: -31.816 flat angles P-C4'-P energy: -20.187 tors. eta vs tors. theta energy: -5.325 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: 6 ===================================== Write number: 122 Temperature: 1.350000 Total energy: -258.064083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.064083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.064083 (E_RNA) where: Base-Base interactions energy: -125.697 where: short stacking energy: -84.345 Base-Backbone interact. energy: -0.026 local terms energy: -132.341096 where: bonds (distance) C4'-P energy: -39.893 bonds (distance) P-C4' energy: -37.350 flat angles C4'-P-C4' energy: -29.149 flat angles P-C4'-P energy: -26.273 tors. eta vs tors. theta energy: 0.324 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: 8 ===================================== Write number: 123 Temperature: 0.900000 Total energy: -766.900389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.900389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.900389 (E_RNA) where: Base-Base interactions energy: -518.552 where: short stacking energy: -241.750 Base-Backbone interact. energy: -0.290 local terms energy: -248.058240 where: bonds (distance) C4'-P energy: -46.025 bonds (distance) P-C4' energy: -47.466 flat angles C4'-P-C4' energy: -47.715 flat angles P-C4'-P energy: -33.783 tors. eta vs tors. theta energy: -73.069 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: 2, replica: 10 ===================================== Write number: 123 Temperature: 0.950000 Total energy: -744.900145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.900145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.900145 (E_RNA) where: Base-Base interactions energy: -507.419 where: short stacking energy: -219.176 Base-Backbone interact. energy: -0.897 local terms energy: -236.584764 where: bonds (distance) C4'-P energy: -46.202 bonds (distance) P-C4' energy: -36.716 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -37.201 tors. eta vs tors. theta energy: -69.339 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: 9 ===================================== Write number: 123 Temperature: 1.000000 Total energy: -674.199522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.199522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.199522 (E_RNA) where: Base-Base interactions energy: -448.425 where: short stacking energy: -186.456 Base-Backbone interact. energy: -0.739 local terms energy: -225.035525 where: bonds (distance) C4'-P energy: -44.939 bonds (distance) P-C4' energy: -46.657 flat angles C4'-P-C4' energy: -47.393 flat angles P-C4'-P energy: -31.000 tors. eta vs tors. theta energy: -55.047 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 123 Temperature: 1.050000 Total energy: -678.858621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.858621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.858621 (E_RNA) where: Base-Base interactions energy: -463.103 where: short stacking energy: -213.850 Base-Backbone interact. energy: -1.375 local terms energy: -214.380725 where: bonds (distance) C4'-P energy: -35.780 bonds (distance) P-C4' energy: -51.698 flat angles C4'-P-C4' energy: -47.305 flat angles P-C4'-P energy: -23.652 tors. eta vs tors. theta energy: -55.945 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: 4 ===================================== Write number: 123 Temperature: 1.100000 Total energy: -616.142493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.142493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.142493 (E_RNA) where: Base-Base interactions energy: -392.614 where: short stacking energy: -186.896 Base-Backbone interact. energy: -0.338 local terms energy: -223.190205 where: bonds (distance) C4'-P energy: -43.982 bonds (distance) P-C4' energy: -41.287 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -29.104 tors. eta vs tors. theta energy: -59.577 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 123 Temperature: 1.150000 Total energy: -557.284561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.284561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.284561 (E_RNA) where: Base-Base interactions energy: -352.939 where: short stacking energy: -155.330 Base-Backbone interact. energy: -0.294 local terms energy: -204.052464 where: bonds (distance) C4'-P energy: -38.266 bonds (distance) P-C4' energy: -49.989 flat angles C4'-P-C4' energy: -44.727 flat angles P-C4'-P energy: -34.437 tors. eta vs tors. theta energy: -36.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 123 Temperature: 1.200000 Total energy: -463.688639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.688639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.688639 (E_RNA) where: Base-Base interactions energy: -279.915 where: short stacking energy: -148.238 Base-Backbone interact. energy: -0.976 local terms energy: -182.798143 where: bonds (distance) C4'-P energy: -44.040 bonds (distance) P-C4' energy: -39.053 flat angles C4'-P-C4' energy: -41.402 flat angles P-C4'-P energy: -29.387 tors. eta vs tors. theta energy: -28.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 123 Temperature: 1.250000 Total energy: -479.637638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.637638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.637638 (E_RNA) where: Base-Base interactions energy: -301.550 where: short stacking energy: -143.175 Base-Backbone interact. energy: -0.500 local terms energy: -177.586978 where: bonds (distance) C4'-P energy: -42.830 bonds (distance) P-C4' energy: -40.946 flat angles C4'-P-C4' energy: -35.827 flat angles P-C4'-P energy: -29.844 tors. eta vs tors. theta energy: -28.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 123 Temperature: 1.300000 Total energy: -326.922843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.922843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.922843 (E_RNA) where: Base-Base interactions energy: -177.770 where: short stacking energy: -92.613 Base-Backbone interact. energy: -0.268 local terms energy: -148.884897 where: bonds (distance) C4'-P energy: -32.972 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -42.854 flat angles P-C4'-P energy: -21.005 tors. eta vs tors. theta energy: -12.685 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: 6 ===================================== Write number: 123 Temperature: 1.350000 Total energy: -273.791708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.791708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.791708 (E_RNA) where: Base-Base interactions energy: -127.325 where: short stacking energy: -70.539 Base-Backbone interact. energy: -0.985 local terms energy: -145.482322 where: bonds (distance) C4'-P energy: -33.289 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -40.067 flat angles P-C4'-P energy: -33.340 tors. eta vs tors. theta energy: 2.234 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 124 Temperature: 0.900000 Total energy: -773.691207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.691207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.691207 (E_RNA) where: Base-Base interactions energy: -531.509 where: short stacking energy: -231.306 Base-Backbone interact. energy: -1.278 local terms energy: -240.903697 where: bonds (distance) C4'-P energy: -39.848 bonds (distance) P-C4' energy: -48.703 flat angles C4'-P-C4' energy: -53.524 flat angles P-C4'-P energy: -31.772 tors. eta vs tors. theta energy: -67.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 124 Temperature: 0.950000 Total energy: -746.340079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.340079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.340079 (E_RNA) where: Base-Base interactions energy: -497.575 where: short stacking energy: -226.310 Base-Backbone interact. energy: -0.851 local terms energy: -247.913588 where: bonds (distance) C4'-P energy: -46.777 bonds (distance) P-C4' energy: -48.203 flat angles C4'-P-C4' energy: -47.421 flat angles P-C4'-P energy: -36.711 tors. eta vs tors. theta energy: -68.802 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: 3, replica: 7 ===================================== Write number: 124 Temperature: 1.000000 Total energy: -684.093781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.093781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.093781 (E_RNA) where: Base-Base interactions energy: -463.851 where: short stacking energy: -214.254 Base-Backbone interact. energy: 0.462 local terms energy: -220.705003 where: bonds (distance) C4'-P energy: -36.649 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -46.739 flat angles P-C4'-P energy: -34.141 tors. eta vs tors. theta energy: -59.266 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: 9 ===================================== Write number: 124 Temperature: 1.050000 Total energy: -678.848368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.848368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.848368 (E_RNA) where: Base-Base interactions energy: -451.573 where: short stacking energy: -191.523 Base-Backbone interact. energy: -1.573 local terms energy: -225.702127 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -49.280 flat angles C4'-P-C4' energy: -47.240 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -53.428 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: 5, replica: 4 ===================================== Write number: 124 Temperature: 1.100000 Total energy: -627.407002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.407002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.407002 (E_RNA) where: Base-Base interactions energy: -410.280 where: short stacking energy: -180.728 Base-Backbone interact. energy: -1.416 local terms energy: -215.711254 where: bonds (distance) C4'-P energy: -45.163 bonds (distance) P-C4' energy: -48.420 flat angles C4'-P-C4' energy: -34.473 flat angles P-C4'-P energy: -31.770 tors. eta vs tors. theta energy: -55.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 124 Temperature: 1.150000 Total energy: -567.392250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.392250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.392250 (E_RNA) where: Base-Base interactions energy: -378.761 where: short stacking energy: -168.624 Base-Backbone interact. energy: -1.174 local terms energy: -187.457455 where: bonds (distance) C4'-P energy: -37.256 bonds (distance) P-C4' energy: -34.642 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -32.379 tors. eta vs tors. theta energy: -41.880 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: 3 ===================================== Write number: 124 Temperature: 1.200000 Total energy: -491.458923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.458923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.458923 (E_RNA) where: Base-Base interactions energy: -308.864 where: short stacking energy: -153.805 Base-Backbone interact. energy: 0.286 local terms energy: -182.881079 where: bonds (distance) C4'-P energy: -40.248 bonds (distance) P-C4' energy: -39.793 flat angles C4'-P-C4' energy: -37.229 flat angles P-C4'-P energy: -22.559 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: 8, replica: 1 ===================================== Write number: 124 Temperature: 1.250000 Total energy: -473.667012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.667012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.667012 (E_RNA) where: Base-Base interactions energy: -315.674 where: short stacking energy: -130.122 Base-Backbone interact. energy: -0.492 local terms energy: -157.501229 where: bonds (distance) C4'-P energy: -34.551 bonds (distance) P-C4' energy: -33.349 flat angles C4'-P-C4' energy: -34.683 flat angles P-C4'-P energy: -22.518 tors. eta vs tors. theta energy: -32.400 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: 9, replica: 6 ===================================== Write number: 124 Temperature: 1.300000 Total energy: -271.845352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.845352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.845352 (E_RNA) where: Base-Base interactions energy: -122.520 where: short stacking energy: -75.263 Base-Backbone interact. energy: -0.718 local terms energy: -148.607229 where: bonds (distance) C4'-P energy: -34.345 bonds (distance) P-C4' energy: -35.295 flat angles C4'-P-C4' energy: -40.151 flat angles P-C4'-P energy: -25.365 tors. eta vs tors. theta energy: -13.452 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: 10, replica: 2 ===================================== Write number: 124 Temperature: 1.350000 Total energy: -290.392271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.392271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.392271 (E_RNA) where: Base-Base interactions energy: -151.381 where: short stacking energy: -72.108 Base-Backbone interact. energy: -1.509 local terms energy: -137.501804 where: bonds (distance) C4'-P energy: -37.833 bonds (distance) P-C4' energy: -30.324 flat angles C4'-P-C4' energy: -39.630 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -4.231 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: 10 ===================================== Write number: 125 Temperature: 0.900000 Total energy: -776.383939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.383939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.383939 (E_RNA) where: Base-Base interactions energy: -527.137 where: short stacking energy: -230.702 Base-Backbone interact. energy: -1.792 local terms energy: -247.454316 where: bonds (distance) C4'-P energy: -45.975 bonds (distance) P-C4' energy: -46.145 flat angles C4'-P-C4' energy: -52.857 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -68.207 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: 2, replica: 8 ===================================== Write number: 125 Temperature: 0.950000 Total energy: -752.517814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.517814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.517814 (E_RNA) where: Base-Base interactions energy: -497.554 where: short stacking energy: -224.250 Base-Backbone interact. energy: 0.804 local terms energy: -255.767048 where: bonds (distance) C4'-P energy: -44.613 bonds (distance) P-C4' energy: -46.480 flat angles C4'-P-C4' energy: -53.656 flat angles P-C4'-P energy: -40.031 tors. eta vs tors. theta energy: -70.987 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: 7 ===================================== Write number: 125 Temperature: 1.000000 Total energy: -701.102729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.102729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.102729 (E_RNA) where: Base-Base interactions energy: -474.636 where: short stacking energy: -205.059 Base-Backbone interact. energy: -0.943 local terms energy: -225.523707 where: bonds (distance) C4'-P energy: -41.105 bonds (distance) P-C4' energy: -45.138 flat angles C4'-P-C4' energy: -48.481 flat angles P-C4'-P energy: -35.633 tors. eta vs tors. theta energy: -55.167 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: 4, replica: 4 ===================================== Write number: 125 Temperature: 1.050000 Total energy: -635.913347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.913347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.913347 (E_RNA) where: Base-Base interactions energy: -441.715 where: short stacking energy: -193.247 Base-Backbone interact. energy: -1.091 local terms energy: -193.108021 where: bonds (distance) C4'-P energy: -30.190 bonds (distance) P-C4' energy: -44.291 flat angles C4'-P-C4' energy: -46.213 flat angles P-C4'-P energy: -25.675 tors. eta vs tors. theta energy: -46.739 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: 125 Temperature: 1.100000 Total energy: -662.683175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.683175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.683175 (E_RNA) where: Base-Base interactions energy: -453.437 where: short stacking energy: -199.846 Base-Backbone interact. energy: 1.067 local terms energy: -210.312803 where: bonds (distance) C4'-P energy: -47.332 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -45.673 flat angles P-C4'-P energy: -34.369 tors. eta vs tors. theta energy: -44.854 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: 6, replica: 5 ===================================== Write number: 125 Temperature: 1.150000 Total energy: -551.736800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.736800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.736800 (E_RNA) where: Base-Base interactions energy: -350.473 where: short stacking energy: -151.893 Base-Backbone interact. energy: -1.595 local terms energy: -199.668963 where: bonds (distance) C4'-P energy: -42.190 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -40.586 flat angles P-C4'-P energy: -32.751 tors. eta vs tors. theta energy: -39.362 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: 3 ===================================== Write number: 125 Temperature: 1.200000 Total energy: -483.717045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.717045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.717045 (E_RNA) where: Base-Base interactions energy: -293.324 where: short stacking energy: -130.823 Base-Backbone interact. energy: -1.276 local terms energy: -189.117899 where: bonds (distance) C4'-P energy: -46.954 bonds (distance) P-C4' energy: -49.156 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -20.813 tors. eta vs tors. theta energy: -30.125 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: 8, replica: 1 ===================================== Write number: 125 Temperature: 1.250000 Total energy: -455.056349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.056349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.056349 (E_RNA) where: Base-Base interactions energy: -302.747 where: short stacking energy: -150.569 Base-Backbone interact. energy: 1.672 local terms energy: -153.981230 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -37.211 flat angles C4'-P-C4' energy: -28.144 flat angles P-C4'-P energy: -23.385 tors. eta vs tors. theta energy: -24.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 125 Temperature: 1.300000 Total energy: -290.604504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.604504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.604504 (E_RNA) where: Base-Base interactions energy: -170.460 where: short stacking energy: -93.341 Base-Backbone interact. energy: 0.329 local terms energy: -120.473338 where: bonds (distance) C4'-P energy: -33.689 bonds (distance) P-C4' energy: -38.887 flat angles C4'-P-C4' energy: -26.057 flat angles P-C4'-P energy: -16.871 tors. eta vs tors. theta energy: -4.970 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: 2 ===================================== Write number: 125 Temperature: 1.350000 Total energy: -286.105723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.105723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.105723 (E_RNA) where: Base-Base interactions energy: -154.432 where: short stacking energy: -93.739 Base-Backbone interact. energy: 3.556 local terms energy: -135.229238 where: bonds (distance) C4'-P energy: -41.589 bonds (distance) P-C4' energy: -40.450 flat angles C4'-P-C4' energy: -25.497 flat angles P-C4'-P energy: -13.689 tors. eta vs tors. theta energy: -14.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 126 Temperature: 0.900000 Total energy: -772.713320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.713320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.713320 (E_RNA) where: Base-Base interactions energy: -533.084 where: short stacking energy: -216.409 Base-Backbone interact. energy: -1.173 local terms energy: -238.456609 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -48.845 flat angles C4'-P-C4' energy: -43.239 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -69.556 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: 2, replica: 8 ===================================== Write number: 126 Temperature: 0.950000 Total energy: -742.008659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.008659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.008659 (E_RNA) where: Base-Base interactions energy: -509.476 where: short stacking energy: -221.961 Base-Backbone interact. energy: 1.006 local terms energy: -233.538370 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -47.475 flat angles C4'-P-C4' energy: -43.447 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -65.054 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: 4 ===================================== Write number: 126 Temperature: 1.000000 Total energy: -662.893786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.893786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.893786 (E_RNA) where: Base-Base interactions energy: -433.970 where: short stacking energy: -191.741 Base-Backbone interact. energy: 1.362 local terms energy: -230.286288 where: bonds (distance) C4'-P energy: -50.425 bonds (distance) P-C4' energy: -47.018 flat angles C4'-P-C4' energy: -48.373 flat angles P-C4'-P energy: -27.487 tors. eta vs tors. theta energy: -56.983 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: 7 ===================================== Write number: 126 Temperature: 1.050000 Total energy: -667.414351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.414351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.414351 (E_RNA) where: Base-Base interactions energy: -455.544 where: short stacking energy: -190.202 Base-Backbone interact. energy: 0.376 local terms energy: -212.246445 where: bonds (distance) C4'-P energy: -37.407 bonds (distance) P-C4' energy: -33.499 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -34.529 tors. eta vs tors. theta energy: -58.389 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: 5, replica: 9 ===================================== Write number: 126 Temperature: 1.100000 Total energy: -643.312077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.312077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.312077 (E_RNA) where: Base-Base interactions energy: -434.305 where: short stacking energy: -178.572 Base-Backbone interact. energy: -1.307 local terms energy: -207.700364 where: bonds (distance) C4'-P energy: -42.835 bonds (distance) P-C4' energy: -41.873 flat angles C4'-P-C4' energy: -44.375 flat angles P-C4'-P energy: -30.443 tors. eta vs tors. theta energy: -48.175 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: 6, replica: 5 ===================================== Write number: 126 Temperature: 1.150000 Total energy: -570.925067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.925067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.925067 (E_RNA) where: Base-Base interactions energy: -362.241 where: short stacking energy: -169.145 Base-Backbone interact. energy: 0.099 local terms energy: -208.782560 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -43.645 flat angles C4'-P-C4' energy: -32.456 flat angles P-C4'-P energy: -41.585 tors. eta vs tors. theta energy: -47.759 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: 7, replica: 1 ===================================== Write number: 126 Temperature: 1.200000 Total energy: -496.496512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.496512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.496512 (E_RNA) where: Base-Base interactions energy: -316.042 where: short stacking energy: -151.264 Base-Backbone interact. energy: -0.293 local terms energy: -180.160790 where: bonds (distance) C4'-P energy: -29.336 bonds (distance) P-C4' energy: -37.905 flat angles C4'-P-C4' energy: -45.112 flat angles P-C4'-P energy: -19.333 tors. eta vs tors. theta energy: -48.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 126 Temperature: 1.250000 Total energy: -486.390639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.390639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.390639 (E_RNA) where: Base-Base interactions energy: -304.803 where: short stacking energy: -152.852 Base-Backbone interact. energy: -0.923 local terms energy: -180.664020 where: bonds (distance) C4'-P energy: -41.413 bonds (distance) P-C4' energy: -37.751 flat angles C4'-P-C4' energy: -39.276 flat angles P-C4'-P energy: -27.387 tors. eta vs tors. theta energy: -34.836 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: 9, replica: 2 ===================================== Write number: 126 Temperature: 1.300000 Total energy: -272.923633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.923633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.923633 (E_RNA) where: Base-Base interactions energy: -120.009 where: short stacking energy: -79.148 Base-Backbone interact. energy: 0.343 local terms energy: -153.257919 where: bonds (distance) C4'-P energy: -31.655 bonds (distance) P-C4' energy: -49.887 flat angles C4'-P-C4' energy: -37.158 flat angles P-C4'-P energy: -20.116 tors. eta vs tors. theta energy: -14.442 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: 10, replica: 6 ===================================== Write number: 126 Temperature: 1.350000 Total energy: -286.493284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.493284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.493284 (E_RNA) where: Base-Base interactions energy: -155.220 where: short stacking energy: -102.584 Base-Backbone interact. energy: 3.301 local terms energy: -134.574138 where: bonds (distance) C4'-P energy: -25.929 bonds (distance) P-C4' energy: -38.130 flat angles C4'-P-C4' energy: -32.864 flat angles P-C4'-P energy: -21.862 tors. eta vs tors. theta energy: -15.789 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: 10 ===================================== Write number: 127 Temperature: 0.900000 Total energy: -779.430363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.430363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.430363 (E_RNA) where: Base-Base interactions energy: -545.070 where: short stacking energy: -227.520 Base-Backbone interact. energy: -1.596 local terms energy: -232.764523 where: bonds (distance) C4'-P energy: -46.224 bonds (distance) P-C4' energy: -48.337 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -23.027 tors. eta vs tors. theta energy: -63.802 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: 2, replica: 8 ===================================== Write number: 127 Temperature: 0.950000 Total energy: -750.001085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.001085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.001085 (E_RNA) where: Base-Base interactions energy: -500.941 where: short stacking energy: -221.716 Base-Backbone interact. energy: -0.354 local terms energy: -248.706786 where: bonds (distance) C4'-P energy: -44.540 bonds (distance) P-C4' energy: -51.118 flat angles C4'-P-C4' energy: -53.444 flat angles P-C4'-P energy: -33.287 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: 3, replica: 4 ===================================== Write number: 127 Temperature: 1.000000 Total energy: -662.223475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.223475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.223475 (E_RNA) where: Base-Base interactions energy: -449.328 where: short stacking energy: -186.708 Base-Backbone interact. energy: -0.811 local terms energy: -212.084221 where: bonds (distance) C4'-P energy: -40.656 bonds (distance) P-C4' energy: -43.341 flat angles C4'-P-C4' energy: -50.854 flat angles P-C4'-P energy: -30.543 tors. eta vs tors. theta energy: -46.690 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: 4, replica: 9 ===================================== Write number: 127 Temperature: 1.050000 Total energy: -681.616148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.616148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.616148 (E_RNA) where: Base-Base interactions energy: -477.291 where: short stacking energy: -207.357 Base-Backbone interact. energy: -1.068 local terms energy: -203.257681 where: bonds (distance) C4'-P energy: -30.769 bonds (distance) P-C4' energy: -40.157 flat angles C4'-P-C4' energy: -45.055 flat angles P-C4'-P energy: -32.437 tors. eta vs tors. theta energy: -54.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 127 Temperature: 1.100000 Total energy: -638.351073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.351073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.351073 (E_RNA) where: Base-Base interactions energy: -421.967 where: short stacking energy: -191.722 Base-Backbone interact. energy: 2.475 local terms energy: -218.859507 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -44.196 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -59.072 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: 6, replica: 5 ===================================== Write number: 127 Temperature: 1.150000 Total energy: -573.459806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.459806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.459806 (E_RNA) where: Base-Base interactions energy: -382.233 where: short stacking energy: -169.173 Base-Backbone interact. energy: -0.488 local terms energy: -190.739303 where: bonds (distance) C4'-P energy: -39.425 bonds (distance) P-C4' energy: -41.841 flat angles C4'-P-C4' energy: -40.816 flat angles P-C4'-P energy: -26.932 tors. eta vs tors. theta energy: -41.725 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: 1 ===================================== Write number: 127 Temperature: 1.200000 Total energy: -501.709484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.709484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.709484 (E_RNA) where: Base-Base interactions energy: -315.133 where: short stacking energy: -142.583 Base-Backbone interact. energy: -0.036 local terms energy: -186.540748 where: bonds (distance) C4'-P energy: -43.185 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -38.472 flat angles P-C4'-P energy: -23.599 tors. eta vs tors. theta energy: -36.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 3 ===================================== Write number: 127 Temperature: 1.250000 Total energy: -467.021518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.021518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.021518 (E_RNA) where: Base-Base interactions energy: -308.089 where: short stacking energy: -132.940 Base-Backbone interact. energy: -0.257 local terms energy: -158.675234 where: bonds (distance) C4'-P energy: -36.351 bonds (distance) P-C4' energy: -26.589 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -29.433 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: 2 ===================================== Write number: 127 Temperature: 1.300000 Total energy: -301.003010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.003010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.003010 (E_RNA) where: Base-Base interactions energy: -160.293 where: short stacking energy: -101.556 Base-Backbone interact. energy: -0.525 local terms energy: -140.185141 where: bonds (distance) C4'-P energy: -26.883 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -35.893 flat angles P-C4'-P energy: -23.158 tors. eta vs tors. theta energy: -9.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 127 Temperature: 1.350000 Total energy: -269.068624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.068624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.068624 (E_RNA) where: Base-Base interactions energy: -143.488 where: short stacking energy: -90.811 Base-Backbone interact. energy: 0.072 local terms energy: -125.652812 where: bonds (distance) C4'-P energy: -35.165 bonds (distance) P-C4' energy: -25.281 flat angles C4'-P-C4' energy: -33.987 flat angles P-C4'-P energy: -23.676 tors. eta vs tors. theta energy: -7.544 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: 8 ===================================== Write number: 128 Temperature: 0.900000 Total energy: -759.807975 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.807975 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.807975 (E_RNA) where: Base-Base interactions energy: -516.623 where: short stacking energy: -238.667 Base-Backbone interact. energy: -1.124 local terms energy: -242.061190 where: bonds (distance) C4'-P energy: -41.597 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -37.025 tors. eta vs tors. theta energy: -67.656 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 128 Temperature: 0.950000 Total energy: -741.646927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.646927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.646927 (E_RNA) where: Base-Base interactions energy: -517.812 where: short stacking energy: -217.334 Base-Backbone interact. energy: -0.913 local terms energy: -222.921786 where: bonds (distance) C4'-P energy: -33.950 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -48.268 flat angles P-C4'-P energy: -36.009 tors. eta vs tors. theta energy: -57.828 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: 3, replica: 9 ===================================== Write number: 128 Temperature: 1.000000 Total energy: -688.803909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.803909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.803909 (E_RNA) where: Base-Base interactions energy: -469.195 where: short stacking energy: -204.015 Base-Backbone interact. energy: -1.017 local terms energy: -218.592154 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -50.226 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -24.891 tors. eta vs tors. theta energy: -59.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 128 Temperature: 1.050000 Total energy: -640.689140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.689140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.689140 (E_RNA) where: Base-Base interactions energy: -416.835 where: short stacking energy: -188.942 Base-Backbone interact. energy: -2.155 local terms energy: -221.699324 where: bonds (distance) C4'-P energy: -41.759 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -50.833 flat angles P-C4'-P energy: -44.841 tors. eta vs tors. theta energy: -44.205 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: 5, replica: 7 ===================================== Write number: 128 Temperature: 1.100000 Total energy: -668.334112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.334112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.334112 (E_RNA) where: Base-Base interactions energy: -449.563 where: short stacking energy: -187.186 Base-Backbone interact. energy: 0.042 local terms energy: -218.812304 where: bonds (distance) C4'-P energy: -40.666 bonds (distance) P-C4' energy: -35.171 flat angles C4'-P-C4' energy: -51.424 flat angles P-C4'-P energy: -34.283 tors. eta vs tors. theta energy: -57.268 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: 5 ===================================== Write number: 128 Temperature: 1.150000 Total energy: -551.644872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -551.644872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -551.644872 (E_RNA) where: Base-Base interactions energy: -360.010 where: short stacking energy: -157.281 Base-Backbone interact. energy: -1.656 local terms energy: -189.979276 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -44.516 flat angles C4'-P-C4' energy: -37.175 flat angles P-C4'-P energy: -31.123 tors. eta vs tors. theta energy: -38.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 128 Temperature: 1.200000 Total energy: -493.285960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.285960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.285960 (E_RNA) where: Base-Base interactions energy: -304.586 where: short stacking energy: -156.979 Base-Backbone interact. energy: -0.428 local terms energy: -188.272471 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -46.868 flat angles P-C4'-P energy: -19.576 tors. eta vs tors. theta energy: -39.363 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: 1 ===================================== Write number: 128 Temperature: 1.250000 Total energy: -461.828363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.828363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.828363 (E_RNA) where: Base-Base interactions energy: -306.648 where: short stacking energy: -137.847 Base-Backbone interact. energy: -0.035 local terms energy: -155.144916 where: bonds (distance) C4'-P energy: -27.940 bonds (distance) P-C4' energy: -44.594 flat angles C4'-P-C4' energy: -40.413 flat angles P-C4'-P energy: -12.285 tors. eta vs tors. theta energy: -29.912 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: 9, replica: 6 ===================================== Write number: 128 Temperature: 1.300000 Total energy: -261.687212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.687212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.687212 (E_RNA) where: Base-Base interactions energy: -122.781 where: short stacking energy: -75.813 Base-Backbone interact. energy: 1.019 local terms energy: -139.925244 where: bonds (distance) C4'-P energy: -42.643 bonds (distance) P-C4' energy: -43.636 flat angles C4'-P-C4' energy: -27.549 flat angles P-C4'-P energy: -21.240 tors. eta vs tors. theta energy: -4.858 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: 10, replica: 2 ===================================== Write number: 128 Temperature: 1.350000 Total energy: -254.530920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.530920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.530920 (E_RNA) where: Base-Base interactions energy: -131.220 where: short stacking energy: -65.126 Base-Backbone interact. energy: 0.923 local terms energy: -124.234047 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -32.109 flat angles C4'-P-C4' energy: -32.232 flat angles P-C4'-P energy: -13.041 tors. eta vs tors. theta energy: -6.578 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: 1, replica: 8 ===================================== Write number: 129 Temperature: 0.900000 Total energy: -769.762241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.762241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.762241 (E_RNA) where: Base-Base interactions energy: -525.257 where: short stacking energy: -226.525 Base-Backbone interact. energy: -0.788 local terms energy: -243.716967 where: bonds (distance) C4'-P energy: -34.857 bonds (distance) P-C4' energy: -47.736 flat angles C4'-P-C4' energy: -54.328 flat angles P-C4'-P energy: -36.507 tors. eta vs tors. theta energy: -70.290 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: 2, replica: 10 ===================================== Write number: 129 Temperature: 0.950000 Total energy: -743.943711 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.943711 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.943711 (E_RNA) where: Base-Base interactions energy: -513.773 where: short stacking energy: -214.800 Base-Backbone interact. energy: -0.961 local terms energy: -229.209881 where: bonds (distance) C4'-P energy: -41.654 bonds (distance) P-C4' energy: -40.837 flat angles C4'-P-C4' energy: -45.431 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -66.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 129 Temperature: 1.000000 Total energy: -702.907461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.907461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.907461 (E_RNA) where: Base-Base interactions energy: -474.505 where: short stacking energy: -208.911 Base-Backbone interact. energy: 0.253 local terms energy: -228.655732 where: bonds (distance) C4'-P energy: -43.506 bonds (distance) P-C4' energy: -44.732 flat angles C4'-P-C4' energy: -48.079 flat angles P-C4'-P energy: -34.522 tors. eta vs tors. theta energy: -57.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 129 Temperature: 1.050000 Total energy: -668.377837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.377837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.377837 (E_RNA) where: Base-Base interactions energy: -460.064 where: short stacking energy: -220.482 Base-Backbone interact. energy: -0.257 local terms energy: -208.056051 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -29.451 flat angles C4'-P-C4' energy: -45.783 flat angles P-C4'-P energy: -33.437 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: 4 ===================================== Write number: 129 Temperature: 1.100000 Total energy: -603.579427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.579427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.579427 (E_RNA) where: Base-Base interactions energy: -409.755 where: short stacking energy: -179.471 Base-Backbone interact. energy: 2.288 local terms energy: -196.112283 where: bonds (distance) C4'-P energy: -41.710 bonds (distance) P-C4' energy: -45.052 flat angles C4'-P-C4' energy: -39.269 flat angles P-C4'-P energy: -20.927 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 129 Temperature: 1.150000 Total energy: -574.042426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.042426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.042426 (E_RNA) where: Base-Base interactions energy: -385.302 where: short stacking energy: -183.548 Base-Backbone interact. energy: -0.621 local terms energy: -188.119833 where: bonds (distance) C4'-P energy: -31.250 bonds (distance) P-C4' energy: -44.164 flat angles C4'-P-C4' energy: -47.910 flat angles P-C4'-P energy: -25.524 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: 7, replica: 3 ===================================== Write number: 129 Temperature: 1.200000 Total energy: -514.701554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.701554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.701554 (E_RNA) where: Base-Base interactions energy: -338.514 where: short stacking energy: -165.887 Base-Backbone interact. energy: -0.747 local terms energy: -175.440176 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -38.078 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -18.050 tors. eta vs tors. theta energy: -41.975 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: 129 Temperature: 1.250000 Total energy: -430.348954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.348954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.348954 (E_RNA) where: Base-Base interactions energy: -244.487 where: short stacking energy: -119.097 Base-Backbone interact. energy: -0.697 local terms energy: -185.165155 where: bonds (distance) C4'-P energy: -43.311 bonds (distance) P-C4' energy: -47.880 flat angles C4'-P-C4' energy: -41.904 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -24.580 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: 6 ===================================== Write number: 129 Temperature: 1.300000 Total energy: -289.965046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.965046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.965046 (E_RNA) where: Base-Base interactions energy: -146.998 where: short stacking energy: -78.153 Base-Backbone interact. energy: 1.666 local terms energy: -144.632914 where: bonds (distance) C4'-P energy: -34.705 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -40.696 flat angles P-C4'-P energy: -13.311 tors. eta vs tors. theta energy: -8.290 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 129 Temperature: 1.350000 Total energy: -246.910816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.910816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.910816 (E_RNA) where: Base-Base interactions energy: -117.547 where: short stacking energy: -58.493 Base-Backbone interact. energy: -1.101 local terms energy: -128.263483 where: bonds (distance) C4'-P energy: -46.398 bonds (distance) P-C4' energy: -35.917 flat angles C4'-P-C4' energy: -35.709 flat angles P-C4'-P energy: -12.056 tors. eta vs tors. theta energy: 1.817 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: 8 ===================================== Write number: 130 Temperature: 0.900000 Total energy: -779.653911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.653911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.653911 (E_RNA) where: Base-Base interactions energy: -524.872 where: short stacking energy: -231.840 Base-Backbone interact. energy: -0.979 local terms energy: -253.803198 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -46.107 flat angles C4'-P-C4' energy: -55.754 flat angles P-C4'-P energy: -36.869 tors. eta vs tors. theta energy: -66.709 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: 10 ===================================== Write number: 130 Temperature: 0.950000 Total energy: -746.165699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.165699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.165699 (E_RNA) where: Base-Base interactions energy: -506.684 where: short stacking energy: -218.906 Base-Backbone interact. energy: -1.515 local terms energy: -237.966553 where: bonds (distance) C4'-P energy: -40.887 bonds (distance) P-C4' energy: -43.812 flat angles C4'-P-C4' energy: -49.698 flat angles P-C4'-P energy: -33.660 tors. eta vs tors. theta energy: -69.909 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: 7 ===================================== Write number: 130 Temperature: 1.000000 Total energy: -688.337628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.337628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.337628 (E_RNA) where: Base-Base interactions energy: -466.196 where: short stacking energy: -203.667 Base-Backbone interact. energy: 0.043 local terms energy: -222.184359 where: bonds (distance) C4'-P energy: -42.636 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -45.058 flat angles P-C4'-P energy: -37.543 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: 4, replica: 9 ===================================== Write number: 130 Temperature: 1.050000 Total energy: -689.410116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.410116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.410116 (E_RNA) where: Base-Base interactions energy: -463.431 where: short stacking energy: -189.245 Base-Backbone interact. energy: -2.439 local terms energy: -223.539356 where: bonds (distance) C4'-P energy: -55.726 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -21.572 tors. eta vs tors. theta energy: -48.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 130 Temperature: 1.100000 Total energy: -616.845274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.845274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.845274 (E_RNA) where: Base-Base interactions energy: -413.471 where: short stacking energy: -174.970 Base-Backbone interact. energy: -0.587 local terms energy: -202.787557 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -37.736 flat angles C4'-P-C4' energy: -46.995 flat angles P-C4'-P energy: -27.344 tors. eta vs tors. theta energy: -51.543 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 5 ===================================== Write number: 130 Temperature: 1.150000 Total energy: -575.435560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.435560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.435560 (E_RNA) where: Base-Base interactions energy: -389.581 where: short stacking energy: -170.915 Base-Backbone interact. energy: -0.442 local terms energy: -185.412667 where: bonds (distance) C4'-P energy: -29.412 bonds (distance) P-C4' energy: -39.613 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -34.652 tors. eta vs tors. theta energy: -42.773 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: 7, replica: 3 ===================================== Write number: 130 Temperature: 1.200000 Total energy: -542.416317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.416317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.416317 (E_RNA) where: Base-Base interactions energy: -349.730 where: short stacking energy: -153.326 Base-Backbone interact. energy: -0.957 local terms energy: -191.729371 where: bonds (distance) C4'-P energy: -38.246 bonds (distance) P-C4' energy: -43.729 flat angles C4'-P-C4' energy: -38.237 flat angles P-C4'-P energy: -23.836 tors. eta vs tors. theta energy: -47.681 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 130 Temperature: 1.250000 Total energy: -478.407360 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.407360 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.407360 (E_RNA) where: Base-Base interactions energy: -321.001 where: short stacking energy: -141.083 Base-Backbone interact. energy: -0.653 local terms energy: -156.753792 where: bonds (distance) C4'-P energy: -32.396 bonds (distance) P-C4' energy: -38.668 flat angles C4'-P-C4' energy: -31.679 flat angles P-C4'-P energy: -18.253 tors. eta vs tors. theta energy: -35.758 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: 6 ===================================== Write number: 130 Temperature: 1.300000 Total energy: -271.122710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.122710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.122710 (E_RNA) where: Base-Base interactions energy: -158.909 where: short stacking energy: -59.293 Base-Backbone interact. energy: -1.550 local terms energy: -110.663075 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -35.809 flat angles C4'-P-C4' energy: -20.242 flat angles P-C4'-P energy: -8.110 tors. eta vs tors. theta energy: -3.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 130 Temperature: 1.350000 Total energy: -202.172932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.172932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.172932 (E_RNA) where: Base-Base interactions energy: -70.692 where: short stacking energy: -55.032 Base-Backbone interact. energy: -0.701 local terms energy: -130.780574 where: bonds (distance) C4'-P energy: -38.209 bonds (distance) P-C4' energy: -38.454 flat angles C4'-P-C4' energy: -35.829 flat angles P-C4'-P energy: -21.522 tors. eta vs tors. theta energy: 3.232 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 131 Temperature: 0.900000 Total energy: -766.066887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.066887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.066887 (E_RNA) where: Base-Base interactions energy: -531.936 where: short stacking energy: -236.366 Base-Backbone interact. energy: -0.783 local terms energy: -233.347682 where: bonds (distance) C4'-P energy: -44.725 bonds (distance) P-C4' energy: -37.586 flat angles C4'-P-C4' energy: -55.101 flat angles P-C4'-P energy: -32.360 tors. eta vs tors. theta energy: -63.576 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: 2, replica: 10 ===================================== Write number: 131 Temperature: 0.950000 Total energy: -760.888699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.888699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.888699 (E_RNA) where: Base-Base interactions energy: -514.886 where: short stacking energy: -210.897 Base-Backbone interact. energy: -1.455 local terms energy: -244.548140 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -48.459 flat angles C4'-P-C4' energy: -54.081 flat angles P-C4'-P energy: -31.192 tors. eta vs tors. theta energy: -67.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 131 Temperature: 1.000000 Total energy: -679.535750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.535750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.535750 (E_RNA) where: Base-Base interactions energy: -444.169 where: short stacking energy: -201.408 Base-Backbone interact. energy: -1.892 local terms energy: -233.475257 where: bonds (distance) C4'-P energy: -49.469 bonds (distance) P-C4' energy: -49.673 flat angles C4'-P-C4' energy: -45.442 flat angles P-C4'-P energy: -26.956 tors. eta vs tors. theta energy: -61.936 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: 4, replica: 9 ===================================== Write number: 131 Temperature: 1.050000 Total energy: -682.192141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.192141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.192141 (E_RNA) where: Base-Base interactions energy: -458.802 where: short stacking energy: -207.265 Base-Backbone interact. energy: 0.202 local terms energy: -223.592747 where: bonds (distance) C4'-P energy: -37.692 bonds (distance) P-C4' energy: -45.232 flat angles C4'-P-C4' energy: -50.996 flat angles P-C4'-P energy: -29.712 tors. eta vs tors. theta energy: -59.960 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: 5, replica: 4 ===================================== Write number: 131 Temperature: 1.100000 Total energy: -634.797927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.797927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.797927 (E_RNA) where: Base-Base interactions energy: -418.891 where: short stacking energy: -190.656 Base-Backbone interact. energy: 0.212 local terms energy: -216.119158 where: bonds (distance) C4'-P energy: -41.966 bonds (distance) P-C4' energy: -44.160 flat angles C4'-P-C4' energy: -41.955 flat angles P-C4'-P energy: -33.425 tors. eta vs tors. theta energy: -54.613 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 131 Temperature: 1.150000 Total energy: -547.862284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.862284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.862284 (E_RNA) where: Base-Base interactions energy: -356.975 where: short stacking energy: -160.037 Base-Backbone interact. energy: 0.060 local terms energy: -190.947492 where: bonds (distance) C4'-P energy: -33.196 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -40.975 flat angles P-C4'-P energy: -26.692 tors. eta vs tors. theta energy: -49.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 5 ===================================== Write number: 131 Temperature: 1.200000 Total energy: -538.329768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.329768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.329768 (E_RNA) where: Base-Base interactions energy: -339.377 where: short stacking energy: -165.198 Base-Backbone interact. energy: -1.138 local terms energy: -197.814748 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -44.892 flat angles C4'-P-C4' energy: -45.083 flat angles P-C4'-P energy: -27.172 tors. eta vs tors. theta energy: -38.700 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: 1 ===================================== Write number: 131 Temperature: 1.250000 Total energy: -517.286812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.286812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.286812 (E_RNA) where: Base-Base interactions energy: -308.422 where: short stacking energy: -158.722 Base-Backbone interact. energy: -1.371 local terms energy: -207.493954 where: bonds (distance) C4'-P energy: -41.345 bonds (distance) P-C4' energy: -47.922 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -31.822 tors. eta vs tors. theta energy: -46.510 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: 9, replica: 6 ===================================== Write number: 131 Temperature: 1.300000 Total energy: -261.428017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.428017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.428017 (E_RNA) where: Base-Base interactions energy: -120.077 where: short stacking energy: -67.031 Base-Backbone interact. energy: -1.229 local terms energy: -140.121623 where: bonds (distance) C4'-P energy: -37.652 bonds (distance) P-C4' energy: -43.287 flat angles C4'-P-C4' energy: -40.153 flat angles P-C4'-P energy: -26.276 tors. eta vs tors. theta energy: 7.246 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: 2 ===================================== Write number: 131 Temperature: 1.350000 Total energy: -186.831439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.831439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.831439 (E_RNA) where: Base-Base interactions energy: -73.729 where: short stacking energy: -67.297 Base-Backbone interact. energy: 0.863 local terms energy: -113.964934 where: bonds (distance) C4'-P energy: -27.149 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -22.834 tors. eta vs tors. theta energy: 12.032 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 132 Temperature: 0.900000 Total energy: -777.138731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.138731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.138731 (E_RNA) where: Base-Base interactions energy: -527.843 where: short stacking energy: -216.003 Base-Backbone interact. energy: -1.840 local terms energy: -247.455052 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -49.857 flat angles C4'-P-C4' energy: -52.920 flat angles P-C4'-P energy: -35.960 tors. eta vs tors. theta energy: -64.401 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: 8 ===================================== Write number: 132 Temperature: 0.950000 Total energy: -755.557410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.557410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.557410 (E_RNA) where: Base-Base interactions energy: -501.969 where: short stacking energy: -224.606 Base-Backbone interact. energy: -0.362 local terms energy: -253.226930 where: bonds (distance) C4'-P energy: -48.779 bonds (distance) P-C4' energy: -48.523 flat angles C4'-P-C4' energy: -51.175 flat angles P-C4'-P energy: -38.962 tors. eta vs tors. theta energy: -65.788 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: 3, replica: 7 ===================================== Write number: 132 Temperature: 1.000000 Total energy: -677.614085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.614085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.614085 (E_RNA) where: Base-Base interactions energy: -448.936 where: short stacking energy: -196.795 Base-Backbone interact. energy: 0.870 local terms energy: -229.548496 where: bonds (distance) C4'-P energy: -40.595 bonds (distance) P-C4' energy: -48.652 flat angles C4'-P-C4' energy: -41.327 flat angles P-C4'-P energy: -38.543 tors. eta vs tors. theta energy: -60.431 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: 4, replica: 9 ===================================== Write number: 132 Temperature: 1.050000 Total energy: -678.494103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.494103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.494103 (E_RNA) where: Base-Base interactions energy: -455.824 where: short stacking energy: -204.570 Base-Backbone interact. energy: -0.509 local terms energy: -222.160670 where: bonds (distance) C4'-P energy: -31.700 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -46.679 flat angles P-C4'-P energy: -32.190 tors. eta vs tors. theta energy: -65.325 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 132 Temperature: 1.100000 Total energy: -627.258362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.258362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.258362 (E_RNA) where: Base-Base interactions energy: -430.822 where: short stacking energy: -179.316 Base-Backbone interact. energy: 0.024 local terms energy: -196.460208 where: bonds (distance) C4'-P energy: -38.892 bonds (distance) P-C4' energy: -45.438 flat angles C4'-P-C4' energy: -39.571 flat angles P-C4'-P energy: -29.552 tors. eta vs tors. theta energy: -43.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 132 Temperature: 1.150000 Total energy: -525.367172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.367172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.367172 (E_RNA) where: Base-Base interactions energy: -340.608 where: short stacking energy: -166.925 Base-Backbone interact. energy: -0.478 local terms energy: -184.281744 where: bonds (distance) C4'-P energy: -36.701 bonds (distance) P-C4' energy: -37.095 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -25.638 tors. eta vs tors. theta energy: -39.883 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: 7, replica: 1 ===================================== Write number: 132 Temperature: 1.200000 Total energy: -544.353937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.353937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.353937 (E_RNA) where: Base-Base interactions energy: -345.872 where: short stacking energy: -175.167 Base-Backbone interact. energy: 0.166 local terms energy: -198.648046 where: bonds (distance) C4'-P energy: -43.699 bonds (distance) P-C4' energy: -35.218 flat angles C4'-P-C4' energy: -39.533 flat angles P-C4'-P energy: -30.064 tors. eta vs tors. theta energy: -50.134 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: 5 ===================================== Write number: 132 Temperature: 1.250000 Total energy: -498.407169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.407169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.407169 (E_RNA) where: Base-Base interactions energy: -315.313 where: short stacking energy: -131.448 Base-Backbone interact. energy: -1.461 local terms energy: -181.633196 where: bonds (distance) C4'-P energy: -36.940 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -45.770 flat angles P-C4'-P energy: -27.110 tors. eta vs tors. theta energy: -28.998 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: 9, replica: 2 ===================================== Write number: 132 Temperature: 1.300000 Total energy: -211.552957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.552957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.552957 (E_RNA) where: Base-Base interactions energy: -71.745 where: short stacking energy: -67.334 Base-Backbone interact. energy: -0.440 local terms energy: -139.368599 where: bonds (distance) C4'-P energy: -42.289 bonds (distance) P-C4' energy: -46.641 flat angles C4'-P-C4' energy: -34.869 flat angles P-C4'-P energy: -13.624 tors. eta vs tors. theta energy: -1.946 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: 10, replica: 6 ===================================== Write number: 132 Temperature: 1.350000 Total energy: -260.205600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.205600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.205600 (E_RNA) where: Base-Base interactions energy: -118.180 where: short stacking energy: -64.313 Base-Backbone interact. energy: -0.814 local terms energy: -141.211381 where: bonds (distance) C4'-P energy: -42.109 bonds (distance) P-C4' energy: -43.461 flat angles C4'-P-C4' energy: -30.878 flat angles P-C4'-P energy: -29.666 tors. eta vs tors. theta energy: 4.904 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: 1, replica: 10 ===================================== Write number: 133 Temperature: 0.900000 Total energy: -783.370765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.370765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.370765 (E_RNA) where: Base-Base interactions energy: -541.058 where: short stacking energy: -214.373 Base-Backbone interact. energy: -1.720 local terms energy: -240.592785 where: bonds (distance) C4'-P energy: -47.392 bonds (distance) P-C4' energy: -40.062 flat angles C4'-P-C4' energy: -53.544 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -68.147 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: 2, replica: 8 ===================================== Write number: 133 Temperature: 0.950000 Total energy: -751.926500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.926500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.926500 (E_RNA) where: Base-Base interactions energy: -522.495 where: short stacking energy: -217.322 Base-Backbone interact. energy: -0.960 local terms energy: -228.471323 where: bonds (distance) C4'-P energy: -41.228 bonds (distance) P-C4' energy: -48.282 flat angles C4'-P-C4' energy: -46.726 flat angles P-C4'-P energy: -30.036 tors. eta vs tors. theta energy: -62.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 133 Temperature: 1.000000 Total energy: -676.710060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.710060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.710060 (E_RNA) where: Base-Base interactions energy: -456.883 where: short stacking energy: -220.191 Base-Backbone interact. energy: -0.421 local terms energy: -219.405339 where: bonds (distance) C4'-P energy: -31.001 bonds (distance) P-C4' energy: -45.428 flat angles C4'-P-C4' energy: -52.583 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -62.575 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: 133 Temperature: 1.050000 Total energy: -626.385603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.385603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.385603 (E_RNA) where: Base-Base interactions energy: -427.039 where: short stacking energy: -196.158 Base-Backbone interact. energy: -0.919 local terms energy: -198.427277 where: bonds (distance) C4'-P energy: -34.640 bonds (distance) P-C4' energy: -38.617 flat angles C4'-P-C4' energy: -48.456 flat angles P-C4'-P energy: -29.877 tors. eta vs tors. theta energy: -46.837 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: 9 ===================================== Write number: 133 Temperature: 1.100000 Total energy: -633.937627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.937627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.937627 (E_RNA) where: Base-Base interactions energy: -419.380 where: short stacking energy: -183.526 Base-Backbone interact. energy: -0.527 local terms energy: -214.030689 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -37.680 flat angles C4'-P-C4' energy: -45.024 flat angles P-C4'-P energy: -33.645 tors. eta vs tors. theta energy: -59.811 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: 6, replica: 3 ===================================== Write number: 133 Temperature: 1.150000 Total energy: -518.509825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.509825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.509825 (E_RNA) where: Base-Base interactions energy: -316.013 where: short stacking energy: -164.492 Base-Backbone interact. energy: -0.528 local terms energy: -201.968676 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -37.517 flat angles C4'-P-C4' energy: -45.370 flat angles P-C4'-P energy: -35.472 tors. eta vs tors. theta energy: -39.455 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: 7, replica: 1 ===================================== Write number: 133 Temperature: 1.200000 Total energy: -548.987616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -548.987616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -548.987616 (E_RNA) where: Base-Base interactions energy: -354.811 where: short stacking energy: -166.155 Base-Backbone interact. energy: -0.299 local terms energy: -193.877387 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -39.206 flat angles C4'-P-C4' energy: -40.932 flat angles P-C4'-P energy: -27.933 tors. eta vs tors. theta energy: -44.592 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: 8, replica: 5 ===================================== Write number: 133 Temperature: 1.250000 Total energy: -461.804523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -461.804523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -461.804523 (E_RNA) where: Base-Base interactions energy: -298.944 where: short stacking energy: -131.564 Base-Backbone interact. energy: -0.101 local terms energy: -162.758902 where: bonds (distance) C4'-P energy: -27.773 bonds (distance) P-C4' energy: -44.401 flat angles C4'-P-C4' energy: -37.687 flat angles P-C4'-P energy: -22.250 tors. eta vs tors. theta energy: -30.649 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: 9, replica: 2 ===================================== Write number: 133 Temperature: 1.300000 Total energy: -210.708113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.708113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.708113 (E_RNA) where: Base-Base interactions energy: -81.660 where: short stacking energy: -76.358 Base-Backbone interact. energy: -1.447 local terms energy: -127.600689 where: bonds (distance) C4'-P energy: -26.049 bonds (distance) P-C4' energy: -37.469 flat angles C4'-P-C4' energy: -41.128 flat angles P-C4'-P energy: -26.517 tors. eta vs tors. theta energy: 3.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 133 Temperature: 1.350000 Total energy: -298.417617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.417617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.417617 (E_RNA) where: Base-Base interactions energy: -153.948 where: short stacking energy: -98.124 Base-Backbone interact. energy: 1.118 local terms energy: -145.587897 where: bonds (distance) C4'-P energy: -27.131 bonds (distance) P-C4' energy: -45.990 flat angles C4'-P-C4' energy: -43.206 flat angles P-C4'-P energy: -16.300 tors. eta vs tors. theta energy: -12.961 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: 1, replica: 10 ===================================== Write number: 134 Temperature: 0.900000 Total energy: -787.288172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.288172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.288172 (E_RNA) where: Base-Base interactions energy: -536.393 where: short stacking energy: -224.818 Base-Backbone interact. energy: 0.862 local terms energy: -251.756791 where: bonds (distance) C4'-P energy: -48.094 bonds (distance) P-C4' energy: -46.408 flat angles C4'-P-C4' energy: -46.658 flat angles P-C4'-P energy: -41.159 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 134 Temperature: 0.950000 Total energy: -743.078219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.078219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.078219 (E_RNA) where: Base-Base interactions energy: -508.374 where: short stacking energy: -227.403 Base-Backbone interact. energy: -0.984 local terms energy: -233.721028 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -49.210 flat angles C4'-P-C4' energy: -49.706 flat angles P-C4'-P energy: -32.025 tors. eta vs tors. theta energy: -60.806 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: 3, replica: 7 ===================================== Write number: 134 Temperature: 1.000000 Total energy: -677.818120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.818120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.818120 (E_RNA) where: Base-Base interactions energy: -453.246 where: short stacking energy: -216.183 Base-Backbone interact. energy: -1.211 local terms energy: -223.360946 where: bonds (distance) C4'-P energy: -44.214 bonds (distance) P-C4' energy: -37.714 flat angles C4'-P-C4' energy: -45.995 flat angles P-C4'-P energy: -38.795 tors. eta vs tors. theta energy: -56.643 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: 4 ===================================== Write number: 134 Temperature: 1.050000 Total energy: -639.535545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.535545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.535545 (E_RNA) where: Base-Base interactions energy: -407.703 where: short stacking energy: -197.448 Base-Backbone interact. energy: -0.665 local terms energy: -231.168186 where: bonds (distance) C4'-P energy: -46.057 bonds (distance) P-C4' energy: -44.434 flat angles C4'-P-C4' energy: -42.785 flat angles P-C4'-P energy: -40.119 tors. eta vs tors. theta energy: -57.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 134 Temperature: 1.100000 Total energy: -665.337343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.337343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.337343 (E_RNA) where: Base-Base interactions energy: -450.945 where: short stacking energy: -201.163 Base-Backbone interact. energy: -0.806 local terms energy: -213.586293 where: bonds (distance) C4'-P energy: -40.960 bonds (distance) P-C4' energy: -42.572 flat angles C4'-P-C4' energy: -49.890 flat angles P-C4'-P energy: -23.846 tors. eta vs tors. theta energy: -56.320 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: 3 ===================================== Write number: 134 Temperature: 1.150000 Total energy: -517.381223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.381223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.381223 (E_RNA) where: Base-Base interactions energy: -330.415 where: short stacking energy: -157.990 Base-Backbone interact. energy: -1.296 local terms energy: -185.670819 where: bonds (distance) C4'-P energy: -33.669 bonds (distance) P-C4' energy: -45.194 flat angles C4'-P-C4' energy: -39.532 flat angles P-C4'-P energy: -27.785 tors. eta vs tors. theta energy: -39.491 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: 7, replica: 1 ===================================== Write number: 134 Temperature: 1.200000 Total energy: -542.865482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.865482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.865482 (E_RNA) where: Base-Base interactions energy: -350.119 where: short stacking energy: -152.950 Base-Backbone interact. energy: -0.621 local terms energy: -192.125222 where: bonds (distance) C4'-P energy: -39.573 bonds (distance) P-C4' energy: -45.357 flat angles C4'-P-C4' energy: -38.856 flat angles P-C4'-P energy: -22.850 tors. eta vs tors. theta energy: -45.491 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: 8, replica: 5 ===================================== Write number: 134 Temperature: 1.250000 Total energy: -458.159455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.159455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.159455 (E_RNA) where: Base-Base interactions energy: -294.439 where: short stacking energy: -124.594 Base-Backbone interact. energy: -0.105 local terms energy: -163.616037 where: bonds (distance) C4'-P energy: -38.487 bonds (distance) P-C4' energy: -43.155 flat angles C4'-P-C4' energy: -37.061 flat angles P-C4'-P energy: -21.171 tors. eta vs tors. theta energy: -23.742 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: 9, replica: 6 ===================================== Write number: 134 Temperature: 1.300000 Total energy: -289.421260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.421260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.421260 (E_RNA) where: Base-Base interactions energy: -144.775 where: short stacking energy: -80.673 Base-Backbone interact. energy: 0.400 local terms energy: -145.046959 where: bonds (distance) C4'-P energy: -40.546 bonds (distance) P-C4' energy: -40.802 flat angles C4'-P-C4' energy: -36.235 flat angles P-C4'-P energy: -13.444 tors. eta vs tors. theta energy: -14.021 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: 2 ===================================== Write number: 134 Temperature: 1.350000 Total energy: -197.597708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.597708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.597708 (E_RNA) where: Base-Base interactions energy: -59.903 where: short stacking energy: -48.702 Base-Backbone interact. energy: -0.458 local terms energy: -137.237536 where: bonds (distance) C4'-P energy: -47.619 bonds (distance) P-C4' energy: -37.257 flat angles C4'-P-C4' energy: -31.449 flat angles P-C4'-P energy: -20.237 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: 10 ===================================== Write number: 135 Temperature: 0.900000 Total energy: -771.590662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.590662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.590662 (E_RNA) where: Base-Base interactions energy: -523.409 where: short stacking energy: -224.662 Base-Backbone interact. energy: -1.835 local terms energy: -246.346343 where: bonds (distance) C4'-P energy: -46.451 bonds (distance) P-C4' energy: -46.008 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -32.771 tors. eta vs tors. theta energy: -71.910 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: 2, replica: 8 ===================================== Write number: 135 Temperature: 0.950000 Total energy: -746.930554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.930554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.930554 (E_RNA) where: Base-Base interactions energy: -505.886 where: short stacking energy: -214.517 Base-Backbone interact. energy: -0.657 local terms energy: -240.387476 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -46.516 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -36.977 tors. eta vs tors. theta energy: -60.889 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: 3, replica: 7 ===================================== Write number: 135 Temperature: 1.000000 Total energy: -655.883935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.883935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.883935 (E_RNA) where: Base-Base interactions energy: -440.827 where: short stacking energy: -183.787 Base-Backbone interact. energy: -1.025 local terms energy: -214.031989 where: bonds (distance) C4'-P energy: -46.125 bonds (distance) P-C4' energy: -41.178 flat angles C4'-P-C4' energy: -42.128 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -53.804 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: 9 ===================================== Write number: 135 Temperature: 1.050000 Total energy: -678.147908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.147908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.147908 (E_RNA) where: Base-Base interactions energy: -457.032 where: short stacking energy: -204.418 Base-Backbone interact. energy: -2.110 local terms energy: -219.005811 where: bonds (distance) C4'-P energy: -34.779 bonds (distance) P-C4' energy: -49.133 flat angles C4'-P-C4' energy: -49.366 flat angles P-C4'-P energy: -33.240 tors. eta vs tors. theta energy: -52.488 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: 5, replica: 4 ===================================== Write number: 135 Temperature: 1.100000 Total energy: -626.555345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.555345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.555345 (E_RNA) where: Base-Base interactions energy: -400.332 where: short stacking energy: -199.912 Base-Backbone interact. energy: 0.772 local terms energy: -226.995509 where: bonds (distance) C4'-P energy: -42.050 bonds (distance) P-C4' energy: -48.562 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -28.560 tors. eta vs tors. theta energy: -59.043 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: 6, replica: 1 ===================================== Write number: 135 Temperature: 1.150000 Total energy: -590.158654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.158654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.158654 (E_RNA) where: Base-Base interactions energy: -383.195 where: short stacking energy: -173.000 Base-Backbone interact. energy: -0.611 local terms energy: -206.352295 where: bonds (distance) C4'-P energy: -30.669 bonds (distance) P-C4' energy: -46.611 flat angles C4'-P-C4' energy: -54.566 flat angles P-C4'-P energy: -27.588 tors. eta vs tors. theta energy: -46.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 135 Temperature: 1.200000 Total energy: -513.581915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.581915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.581915 (E_RNA) where: Base-Base interactions energy: -316.232 where: short stacking energy: -164.627 Base-Backbone interact. energy: -1.410 local terms energy: -195.940326 where: bonds (distance) C4'-P energy: -47.579 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -41.650 flat angles P-C4'-P energy: -24.835 tors. eta vs tors. theta energy: -39.874 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: 8, replica: 5 ===================================== Write number: 135 Temperature: 1.250000 Total energy: -490.887670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.887670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.887670 (E_RNA) where: Base-Base interactions energy: -335.519 where: short stacking energy: -154.771 Base-Backbone interact. energy: -1.051 local terms energy: -154.317320 where: bonds (distance) C4'-P energy: -38.834 bonds (distance) P-C4' energy: -35.957 flat angles C4'-P-C4' energy: -34.367 flat angles P-C4'-P energy: -13.436 tors. eta vs tors. theta energy: -31.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 135 Temperature: 1.300000 Total energy: -304.833788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.833788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.833788 (E_RNA) where: Base-Base interactions energy: -161.372 where: short stacking energy: -78.136 Base-Backbone interact. energy: -0.164 local terms energy: -143.297107 where: bonds (distance) C4'-P energy: -43.935 bonds (distance) P-C4' energy: -36.816 flat angles C4'-P-C4' energy: -38.662 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -1.620 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: 2 ===================================== Write number: 135 Temperature: 1.350000 Total energy: -203.873117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.873117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.873117 (E_RNA) where: Base-Base interactions energy: -83.878 where: short stacking energy: -57.740 Base-Backbone interact. energy: -1.304 local terms energy: -118.690988 where: bonds (distance) C4'-P energy: -39.877 bonds (distance) P-C4' energy: -43.853 flat angles C4'-P-C4' energy: -28.461 flat angles P-C4'-P energy: -12.269 tors. eta vs tors. theta energy: 5.769 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: 1, replica: 8 ===================================== Write number: 136 Temperature: 0.900000 Total energy: -769.520518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.520518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.520518 (E_RNA) where: Base-Base interactions energy: -526.869 where: short stacking energy: -229.098 Base-Backbone interact. energy: -1.630 local terms energy: -241.020598 where: bonds (distance) C4'-P energy: -41.861 bonds (distance) P-C4' energy: -47.051 flat angles C4'-P-C4' energy: -53.637 flat angles P-C4'-P energy: -32.525 tors. eta vs tors. theta energy: -65.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 136 Temperature: 0.950000 Total energy: -758.239530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.239530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.239530 (E_RNA) where: Base-Base interactions energy: -515.801 where: short stacking energy: -205.703 Base-Backbone interact. energy: -1.318 local terms energy: -241.120695 where: bonds (distance) C4'-P energy: -47.900 bonds (distance) P-C4' energy: -45.068 flat angles C4'-P-C4' energy: -49.730 flat angles P-C4'-P energy: -36.404 tors. eta vs tors. theta energy: -62.018 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: 3, replica: 9 ===================================== Write number: 136 Temperature: 1.000000 Total energy: -692.796019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.796019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.796019 (E_RNA) where: Base-Base interactions energy: -462.307 where: short stacking energy: -209.676 Base-Backbone interact. energy: -1.874 local terms energy: -228.614758 where: bonds (distance) C4'-P energy: -41.685 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -46.608 flat angles P-C4'-P energy: -31.944 tors. eta vs tors. theta energy: -66.802 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: 7 ===================================== Write number: 136 Temperature: 1.050000 Total energy: -657.129661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.129661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.129661 (E_RNA) where: Base-Base interactions energy: -436.914 where: short stacking energy: -196.878 Base-Backbone interact. energy: -0.476 local terms energy: -219.740453 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -47.690 flat angles C4'-P-C4' energy: -49.350 flat angles P-C4'-P energy: -32.226 tors. eta vs tors. theta energy: -47.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 136 Temperature: 1.100000 Total energy: -620.580419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.580419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.580419 (E_RNA) where: Base-Base interactions energy: -413.627 where: short stacking energy: -168.715 Base-Backbone interact. energy: -0.209 local terms energy: -206.744109 where: bonds (distance) C4'-P energy: -46.650 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -38.359 flat angles P-C4'-P energy: -26.957 tors. eta vs tors. theta energy: -49.611 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: 6, replica: 1 ===================================== Write number: 136 Temperature: 1.150000 Total energy: -576.415159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.415159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.415159 (E_RNA) where: Base-Base interactions energy: -373.976 where: short stacking energy: -181.173 Base-Backbone interact. energy: -0.491 local terms energy: -201.947882 where: bonds (distance) C4'-P energy: -35.596 bonds (distance) P-C4' energy: -49.523 flat angles C4'-P-C4' energy: -50.941 flat angles P-C4'-P energy: -20.872 tors. eta vs tors. theta energy: -45.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 136 Temperature: 1.200000 Total energy: -558.234620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.234620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.234620 (E_RNA) where: Base-Base interactions energy: -365.568 where: short stacking energy: -173.569 Base-Backbone interact. energy: -0.109 local terms energy: -192.557552 where: bonds (distance) C4'-P energy: -39.663 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -41.693 flat angles P-C4'-P energy: -32.599 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: 8, replica: 5 ===================================== Write number: 136 Temperature: 1.250000 Total energy: -459.618814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.618814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.618814 (E_RNA) where: Base-Base interactions energy: -292.056 where: short stacking energy: -117.505 Base-Backbone interact. energy: 0.256 local terms energy: -167.818853 where: bonds (distance) C4'-P energy: -44.456 bonds (distance) P-C4' energy: -45.595 flat angles C4'-P-C4' energy: -26.611 flat angles P-C4'-P energy: -24.191 tors. eta vs tors. theta energy: -26.966 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 136 Temperature: 1.300000 Total energy: -354.800103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.800103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.800103 (E_RNA) where: Base-Base interactions energy: -200.462 where: short stacking energy: -98.976 Base-Backbone interact. energy: 0.503 local terms energy: -154.840271 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -42.139 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -20.819 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: 10, replica: 2 ===================================== Write number: 136 Temperature: 1.350000 Total energy: -208.379943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.379943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.379943 (E_RNA) where: Base-Base interactions energy: -80.728 where: short stacking energy: -72.678 Base-Backbone interact. energy: -1.095 local terms energy: -126.556191 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -36.087 flat angles C4'-P-C4' energy: -40.989 flat angles P-C4'-P energy: -11.997 tors. eta vs tors. theta energy: -0.133 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: 8 ===================================== Write number: 137 Temperature: 0.900000 Total energy: -770.751091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.751091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.751091 (E_RNA) where: Base-Base interactions energy: -529.576 where: short stacking energy: -233.765 Base-Backbone interact. energy: -0.460 local terms energy: -240.715076 where: bonds (distance) C4'-P energy: -36.520 bonds (distance) P-C4' energy: -52.825 flat angles C4'-P-C4' energy: -50.247 flat angles P-C4'-P energy: -32.314 tors. eta vs tors. theta energy: -68.808 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: 2, replica: 10 ===================================== Write number: 137 Temperature: 0.950000 Total energy: -762.057934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.057934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.057934 (E_RNA) where: Base-Base interactions energy: -533.742 where: short stacking energy: -219.039 Base-Backbone interact. energy: 0.722 local terms energy: -229.037808 where: bonds (distance) C4'-P energy: -36.132 bonds (distance) P-C4' energy: -48.027 flat angles C4'-P-C4' energy: -48.120 flat angles P-C4'-P energy: -34.235 tors. eta vs tors. theta energy: -62.524 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: 9 ===================================== Write number: 137 Temperature: 1.000000 Total energy: -702.235565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.235565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.235565 (E_RNA) where: Base-Base interactions energy: -481.195 where: short stacking energy: -204.493 Base-Backbone interact. energy: -0.896 local terms energy: -220.144347 where: bonds (distance) C4'-P energy: -37.864 bonds (distance) P-C4' energy: -47.959 flat angles C4'-P-C4' energy: -42.425 flat angles P-C4'-P energy: -32.486 tors. eta vs tors. theta energy: -59.410 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 137 Temperature: 1.050000 Total energy: -654.522045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.522045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.522045 (E_RNA) where: Base-Base interactions energy: -450.085 where: short stacking energy: -193.195 Base-Backbone interact. energy: -1.182 local terms energy: -203.255329 where: bonds (distance) C4'-P energy: -33.873 bonds (distance) P-C4' energy: -45.964 flat angles C4'-P-C4' energy: -42.929 flat angles P-C4'-P energy: -29.545 tors. eta vs tors. theta energy: -50.945 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: 4 ===================================== Write number: 137 Temperature: 1.100000 Total energy: -610.420961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.420961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.420961 (E_RNA) where: Base-Base interactions energy: -378.466 where: short stacking energy: -178.281 Base-Backbone interact. energy: -1.622 local terms energy: -230.333058 where: bonds (distance) C4'-P energy: -44.514 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -48.840 flat angles P-C4'-P energy: -36.611 tors. eta vs tors. theta energy: -57.138 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 137 Temperature: 1.150000 Total energy: -559.151212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.151212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.151212 (E_RNA) where: Base-Base interactions energy: -358.812 where: short stacking energy: -155.675 Base-Backbone interact. energy: 1.185 local terms energy: -201.524921 where: bonds (distance) C4'-P energy: -41.525 bonds (distance) P-C4' energy: -45.470 flat angles C4'-P-C4' energy: -42.688 flat angles P-C4'-P energy: -34.105 tors. eta vs tors. theta energy: -37.738 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: 7, replica: 3 ===================================== Write number: 137 Temperature: 1.200000 Total energy: -508.752274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.752274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.752274 (E_RNA) where: Base-Base interactions energy: -330.635 where: short stacking energy: -155.006 Base-Backbone interact. energy: 0.868 local terms energy: -178.985761 where: bonds (distance) C4'-P energy: -44.222 bonds (distance) P-C4' energy: -35.067 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -22.009 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: 8, replica: 5 ===================================== Write number: 137 Temperature: 1.250000 Total energy: -459.775648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.775648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.775648 (E_RNA) where: Base-Base interactions energy: -285.317 where: short stacking energy: -121.328 Base-Backbone interact. energy: -1.918 local terms energy: -172.540661 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -35.222 flat angles C4'-P-C4' energy: -39.222 flat angles P-C4'-P energy: -30.661 tors. eta vs tors. theta energy: -27.265 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: 9, replica: 6 ===================================== Write number: 137 Temperature: 1.300000 Total energy: -358.909405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.909405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.909405 (E_RNA) where: Base-Base interactions energy: -206.216 where: short stacking energy: -109.955 Base-Backbone interact. energy: -0.135 local terms energy: -152.558109 where: bonds (distance) C4'-P energy: -37.946 bonds (distance) P-C4' energy: -39.448 flat angles C4'-P-C4' energy: -33.193 flat angles P-C4'-P energy: -26.242 tors. eta vs tors. theta energy: -15.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 137 Temperature: 1.350000 Total energy: -187.340679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.340679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.340679 (E_RNA) where: Base-Base interactions energy: -64.976 where: short stacking energy: -64.976 Base-Backbone interact. energy: 1.399 local terms energy: -123.764040 where: bonds (distance) C4'-P energy: -33.597 bonds (distance) P-C4' energy: -31.186 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -4.629 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 138 Temperature: 0.900000 Total energy: -781.297314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.297314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.297314 (E_RNA) where: Base-Base interactions energy: -536.583 where: short stacking energy: -225.487 Base-Backbone interact. energy: -2.365 local terms energy: -242.349491 where: bonds (distance) C4'-P energy: -46.303 bonds (distance) P-C4' energy: -46.831 flat angles C4'-P-C4' energy: -54.888 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -65.113 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: 2, replica: 8 ===================================== Write number: 138 Temperature: 0.950000 Total energy: -763.116229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.116229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.116229 (E_RNA) where: Base-Base interactions energy: -526.761 where: short stacking energy: -234.777 Base-Backbone interact. energy: 0.189 local terms energy: -236.544649 where: bonds (distance) C4'-P energy: -43.705 bonds (distance) P-C4' energy: -37.190 flat angles C4'-P-C4' energy: -48.309 flat angles P-C4'-P energy: -35.596 tors. eta vs tors. theta energy: -71.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 138 Temperature: 1.000000 Total energy: -694.919462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.919462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.919462 (E_RNA) where: Base-Base interactions energy: -463.997 where: short stacking energy: -204.850 Base-Backbone interact. energy: -2.065 local terms energy: -228.856899 where: bonds (distance) C4'-P energy: -43.809 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -48.057 flat angles P-C4'-P energy: -31.212 tors. eta vs tors. theta energy: -58.230 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: 4, replica: 7 ===================================== Write number: 138 Temperature: 1.050000 Total energy: -626.583799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.583799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.583799 (E_RNA) where: Base-Base interactions energy: -426.130 where: short stacking energy: -175.100 Base-Backbone interact. energy: 1.162 local terms energy: -201.615312 where: bonds (distance) C4'-P energy: -37.284 bonds (distance) P-C4' energy: -49.941 flat angles C4'-P-C4' energy: -41.787 flat angles P-C4'-P energy: -25.774 tors. eta vs tors. theta energy: -46.830 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: 5, replica: 4 ===================================== Write number: 138 Temperature: 1.100000 Total energy: -595.434604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.434604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.434604 (E_RNA) where: Base-Base interactions energy: -402.521 where: short stacking energy: -181.485 Base-Backbone interact. energy: -0.249 local terms energy: -192.665294 where: bonds (distance) C4'-P energy: -35.698 bonds (distance) P-C4' energy: -36.124 flat angles C4'-P-C4' energy: -45.873 flat angles P-C4'-P energy: -22.884 tors. eta vs tors. theta energy: -52.087 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: 6, replica: 1 ===================================== Write number: 138 Temperature: 1.150000 Total energy: -540.821899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.821899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.821899 (E_RNA) where: Base-Base interactions energy: -337.331 where: short stacking energy: -153.644 Base-Backbone interact. energy: -0.528 local terms energy: -202.962578 where: bonds (distance) C4'-P energy: -43.050 bonds (distance) P-C4' energy: -45.958 flat angles C4'-P-C4' energy: -49.957 flat angles P-C4'-P energy: -25.424 tors. eta vs tors. theta energy: -38.574 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: 3 ===================================== Write number: 138 Temperature: 1.200000 Total energy: -516.243012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.243012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.243012 (E_RNA) where: Base-Base interactions energy: -322.291 where: short stacking energy: -159.184 Base-Backbone interact. energy: -0.601 local terms energy: -193.351288 where: bonds (distance) C4'-P energy: -42.512 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -40.358 flat angles P-C4'-P energy: -29.052 tors. eta vs tors. theta energy: -43.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 138 Temperature: 1.250000 Total energy: -471.426049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.426049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.426049 (E_RNA) where: Base-Base interactions energy: -306.255 where: short stacking energy: -142.434 Base-Backbone interact. energy: -1.335 local terms energy: -163.835578 where: bonds (distance) C4'-P energy: -45.994 bonds (distance) P-C4' energy: -34.201 flat angles C4'-P-C4' energy: -37.102 flat angles P-C4'-P energy: -23.051 tors. eta vs tors. theta energy: -23.488 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: 6 ===================================== Write number: 138 Temperature: 1.300000 Total energy: -357.631361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -357.631361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -357.631361 (E_RNA) where: Base-Base interactions energy: -219.742 where: short stacking energy: -115.222 Base-Backbone interact. energy: 0.067 local terms energy: -137.955806 where: bonds (distance) C4'-P energy: -22.005 bonds (distance) P-C4' energy: -37.169 flat angles C4'-P-C4' energy: -43.348 flat angles P-C4'-P energy: -20.365 tors. eta vs tors. theta energy: -15.069 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: 10, replica: 2 ===================================== Write number: 138 Temperature: 1.350000 Total energy: -189.560553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.560553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.560553 (E_RNA) where: Base-Base interactions energy: -59.376 where: short stacking energy: -59.376 Base-Backbone interact. energy: -0.313 local terms energy: -129.871858 where: bonds (distance) C4'-P energy: -32.518 bonds (distance) P-C4' energy: -47.354 flat angles C4'-P-C4' energy: -25.921 flat angles P-C4'-P energy: -21.075 tors. eta vs tors. theta energy: -3.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 139 Temperature: 0.900000 Total energy: -768.585461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.585461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.585461 (E_RNA) where: Base-Base interactions energy: -539.974 where: short stacking energy: -231.516 Base-Backbone interact. energy: 0.268 local terms energy: -228.878944 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -40.964 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -26.289 tors. eta vs tors. theta energy: -66.660 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: 8 ===================================== Write number: 139 Temperature: 0.950000 Total energy: -762.033775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.033775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.033775 (E_RNA) where: Base-Base interactions energy: -523.656 where: short stacking energy: -230.373 Base-Backbone interact. energy: -1.053 local terms energy: -237.324643 where: bonds (distance) C4'-P energy: -40.994 bonds (distance) P-C4' energy: -42.717 flat angles C4'-P-C4' energy: -49.198 flat angles P-C4'-P energy: -34.094 tors. eta vs tors. theta energy: -70.321 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 139 Temperature: 1.000000 Total energy: -687.648912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.648912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.648912 (E_RNA) where: Base-Base interactions energy: -461.333 where: short stacking energy: -197.264 Base-Backbone interact. energy: -1.342 local terms energy: -224.974185 where: bonds (distance) C4'-P energy: -43.649 bonds (distance) P-C4' energy: -38.174 flat angles C4'-P-C4' energy: -54.006 flat angles P-C4'-P energy: -31.547 tors. eta vs tors. theta energy: -57.599 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: 4, replica: 4 ===================================== Write number: 139 Temperature: 1.050000 Total energy: -621.890596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.890596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.890596 (E_RNA) where: Base-Base interactions energy: -406.408 where: short stacking energy: -184.441 Base-Backbone interact. energy: -0.186 local terms energy: -215.296718 where: bonds (distance) C4'-P energy: -39.826 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -45.414 flat angles P-C4'-P energy: -36.401 tors. eta vs tors. theta energy: -49.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 139 Temperature: 1.100000 Total energy: -583.923743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.923743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.923743 (E_RNA) where: Base-Base interactions energy: -391.285 where: short stacking energy: -170.461 Base-Backbone interact. energy: 2.324 local terms energy: -194.962109 where: bonds (distance) C4'-P energy: -33.712 bonds (distance) P-C4' energy: -47.640 flat angles C4'-P-C4' energy: -38.908 flat angles P-C4'-P energy: -33.345 tors. eta vs tors. theta energy: -41.357 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: 3 ===================================== Write number: 139 Temperature: 1.150000 Total energy: -497.453611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.453611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.453611 (E_RNA) where: Base-Base interactions energy: -321.629 where: short stacking energy: -152.503 Base-Backbone interact. energy: -1.197 local terms energy: -174.627677 where: bonds (distance) C4'-P energy: -37.870 bonds (distance) P-C4' energy: -37.348 flat angles C4'-P-C4' energy: -37.271 flat angles P-C4'-P energy: -27.368 tors. eta vs tors. theta energy: -34.770 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: 7, replica: 1 ===================================== Write number: 139 Temperature: 1.200000 Total energy: -506.741815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.741815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.741815 (E_RNA) where: Base-Base interactions energy: -297.848 where: short stacking energy: -135.609 Base-Backbone interact. energy: -1.952 local terms energy: -206.942251 where: bonds (distance) C4'-P energy: -51.954 bonds (distance) P-C4' energy: -49.288 flat angles C4'-P-C4' energy: -42.831 flat angles P-C4'-P energy: -24.087 tors. eta vs tors. theta energy: -38.782 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: 6 ===================================== Write number: 139 Temperature: 1.250000 Total energy: -364.704724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.704724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.704724 (E_RNA) where: Base-Base interactions energy: -204.855 where: short stacking energy: -104.654 Base-Backbone interact. energy: -0.148 local terms energy: -159.702202 where: bonds (distance) C4'-P energy: -47.111 bonds (distance) P-C4' energy: -37.334 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -26.981 tors. eta vs tors. theta energy: -12.897 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 139 Temperature: 1.300000 Total energy: -440.203494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.203494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.203494 (E_RNA) where: Base-Base interactions energy: -279.477 where: short stacking energy: -120.079 Base-Backbone interact. energy: -1.257 local terms energy: -159.469431 where: bonds (distance) C4'-P energy: -31.595 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -31.782 flat angles P-C4'-P energy: -20.977 tors. eta vs tors. theta energy: -29.999 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: 2 ===================================== Write number: 139 Temperature: 1.350000 Total energy: -194.279830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.279830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.279830 (E_RNA) where: Base-Base interactions energy: -75.318 where: short stacking energy: -67.488 Base-Backbone interact. energy: -0.336 local terms energy: -118.626594 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -36.098 flat angles C4'-P-C4' energy: -31.772 flat angles P-C4'-P energy: -15.667 tors. eta vs tors. theta energy: -0.446 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: 1, replica: 10 ===================================== Write number: 140 Temperature: 0.900000 Total energy: -782.130774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.130774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.130774 (E_RNA) where: Base-Base interactions energy: -531.158 where: short stacking energy: -221.897 Base-Backbone interact. energy: -0.914 local terms energy: -250.058871 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -55.320 flat angles C4'-P-C4' energy: -51.873 flat angles P-C4'-P energy: -37.087 tors. eta vs tors. theta energy: -67.227 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: 2, replica: 8 ===================================== Write number: 140 Temperature: 0.950000 Total energy: -751.027918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.027918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.027918 (E_RNA) where: Base-Base interactions energy: -523.985 where: short stacking energy: -239.922 Base-Backbone interact. energy: -1.395 local terms energy: -225.647840 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -48.543 flat angles P-C4'-P energy: -27.653 tors. eta vs tors. theta energy: -65.565 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: 9 ===================================== Write number: 140 Temperature: 1.000000 Total energy: -686.349116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.349116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.349116 (E_RNA) where: Base-Base interactions energy: -468.618 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.574 local terms energy: -217.156335 where: bonds (distance) C4'-P energy: -42.245 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -48.368 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -54.121 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: 4, replica: 4 ===================================== Write number: 140 Temperature: 1.050000 Total energy: -622.492262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.492262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.492262 (E_RNA) where: Base-Base interactions energy: -410.298 where: short stacking energy: -178.487 Base-Backbone interact. energy: -0.649 local terms energy: -211.545034 where: bonds (distance) C4'-P energy: -42.829 bonds (distance) P-C4' energy: -36.933 flat angles C4'-P-C4' energy: -49.648 flat angles P-C4'-P energy: -26.579 tors. eta vs tors. theta energy: -55.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 140 Temperature: 1.100000 Total energy: -618.972069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.972069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.972069 (E_RNA) where: Base-Base interactions energy: -416.654 where: short stacking energy: -202.226 Base-Backbone interact. energy: 0.943 local terms energy: -203.260633 where: bonds (distance) C4'-P energy: -32.531 bonds (distance) P-C4' energy: -39.492 flat angles C4'-P-C4' energy: -47.100 flat angles P-C4'-P energy: -26.272 tors. eta vs tors. theta energy: -57.865 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: 6, replica: 3 ===================================== Write number: 140 Temperature: 1.150000 Total energy: -486.217048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.217048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.217048 (E_RNA) where: Base-Base interactions energy: -307.131 where: short stacking energy: -147.305 Base-Backbone interact. energy: -0.591 local terms energy: -178.495472 where: bonds (distance) C4'-P energy: -30.193 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -25.899 tors. eta vs tors. theta energy: -39.990 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: 1 ===================================== Write number: 140 Temperature: 1.200000 Total energy: -533.025707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.025707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.025707 (E_RNA) where: Base-Base interactions energy: -349.141 where: short stacking energy: -175.810 Base-Backbone interact. energy: -1.427 local terms energy: -182.458037 where: bonds (distance) C4'-P energy: -39.140 bonds (distance) P-C4' energy: -36.296 flat angles C4'-P-C4' energy: -37.237 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -44.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 140 Temperature: 1.250000 Total energy: -371.218796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.218796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.218796 (E_RNA) where: Base-Base interactions energy: -222.417 where: short stacking energy: -108.992 Base-Backbone interact. energy: -0.767 local terms energy: -148.034963 where: bonds (distance) C4'-P energy: -37.662 bonds (distance) P-C4' energy: -19.785 flat angles C4'-P-C4' energy: -41.075 flat angles P-C4'-P energy: -21.590 tors. eta vs tors. theta energy: -27.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 140 Temperature: 1.300000 Total energy: -454.020460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.020460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.020460 (E_RNA) where: Base-Base interactions energy: -293.947 where: short stacking energy: -127.631 Base-Backbone interact. energy: -0.101 local terms energy: -159.972995 where: bonds (distance) C4'-P energy: -28.771 bonds (distance) P-C4' energy: -38.332 flat angles C4'-P-C4' energy: -41.420 flat angles P-C4'-P energy: -14.997 tors. eta vs tors. theta energy: -36.454 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: 2 ===================================== Write number: 140 Temperature: 1.350000 Total energy: -206.155476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.155476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.155476 (E_RNA) where: Base-Base interactions energy: -58.429 where: short stacking energy: -48.677 Base-Backbone interact. energy: -0.736 local terms energy: -146.991180 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -42.297 flat angles C4'-P-C4' energy: -35.599 flat angles P-C4'-P energy: -20.733 tors. eta vs tors. theta energy: -2.601 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: 1, replica: 10 ===================================== Write number: 141 Temperature: 0.900000 Total energy: -774.239861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.239861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.239861 (E_RNA) where: Base-Base interactions energy: -522.915 where: short stacking energy: -227.661 Base-Backbone interact. energy: -1.374 local terms energy: -249.951016 where: bonds (distance) C4'-P energy: -48.115 bonds (distance) P-C4' energy: -52.127 flat angles C4'-P-C4' energy: -49.623 flat angles P-C4'-P energy: -32.444 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: 2, replica: 8 ===================================== Write number: 141 Temperature: 0.950000 Total energy: -747.489963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.489963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.489963 (E_RNA) where: Base-Base interactions energy: -513.289 where: short stacking energy: -229.083 Base-Backbone interact. energy: 0.394 local terms energy: -234.594867 where: bonds (distance) C4'-P energy: -29.541 bonds (distance) P-C4' energy: -46.655 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -37.598 tors. eta vs tors. theta energy: -69.373 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: 3, replica: 9 ===================================== Write number: 141 Temperature: 1.000000 Total energy: -688.790547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.790547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.790547 (E_RNA) where: Base-Base interactions energy: -472.698 where: short stacking energy: -199.527 Base-Backbone interact. energy: -0.834 local terms energy: -215.258474 where: bonds (distance) C4'-P energy: -43.014 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -47.559 flat angles P-C4'-P energy: -28.613 tors. eta vs tors. theta energy: -58.253 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: 4 ===================================== Write number: 141 Temperature: 1.050000 Total energy: -610.212932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.212932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.212932 (E_RNA) where: Base-Base interactions energy: -385.563 where: short stacking energy: -195.811 Base-Backbone interact. energy: -0.351 local terms energy: -224.299460 where: bonds (distance) C4'-P energy: -37.619 bonds (distance) P-C4' energy: -41.695 flat angles C4'-P-C4' energy: -52.637 flat angles P-C4'-P energy: -38.102 tors. eta vs tors. theta energy: -54.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 141 Temperature: 1.100000 Total energy: -613.914377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.914377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.914377 (E_RNA) where: Base-Base interactions energy: -402.646 where: short stacking energy: -187.135 Base-Backbone interact. energy: -0.399 local terms energy: -210.869230 where: bonds (distance) C4'-P energy: -40.472 bonds (distance) P-C4' energy: -46.652 flat angles C4'-P-C4' energy: -43.267 flat angles P-C4'-P energy: -28.699 tors. eta vs tors. theta energy: -51.779 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: 6, replica: 1 ===================================== Write number: 141 Temperature: 1.150000 Total energy: -559.958448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.958448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.958448 (E_RNA) where: Base-Base interactions energy: -358.261 where: short stacking energy: -159.214 Base-Backbone interact. energy: 1.275 local terms energy: -202.973103 where: bonds (distance) C4'-P energy: -42.911 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -41.937 flat angles P-C4'-P energy: -25.626 tors. eta vs tors. theta energy: -47.529 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: 7, replica: 3 ===================================== Write number: 141 Temperature: 1.200000 Total energy: -480.788875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.788875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.788875 (E_RNA) where: Base-Base interactions energy: -306.038 where: short stacking energy: -130.555 Base-Backbone interact. energy: -0.416 local terms energy: -174.335164 where: bonds (distance) C4'-P energy: -43.158 bonds (distance) P-C4' energy: -34.824 flat angles C4'-P-C4' energy: -35.784 flat angles P-C4'-P energy: -26.116 tors. eta vs tors. theta energy: -34.453 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: 141 Temperature: 1.250000 Total energy: -413.567551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -413.567551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -413.567551 (E_RNA) where: Base-Base interactions energy: -263.351 where: short stacking energy: -117.660 Base-Backbone interact. energy: -0.591 local terms energy: -149.625693 where: bonds (distance) C4'-P energy: -27.044 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -42.369 flat angles P-C4'-P energy: -19.381 tors. eta vs tors. theta energy: -17.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 141 Temperature: 1.300000 Total energy: -354.400896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.400896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.400896 (E_RNA) where: Base-Base interactions energy: -205.090 where: short stacking energy: -91.574 Base-Backbone interact. energy: 1.698 local terms energy: -151.008564 where: bonds (distance) C4'-P energy: -40.419 bonds (distance) P-C4' energy: -43.553 flat angles C4'-P-C4' energy: -26.336 flat angles P-C4'-P energy: -22.638 tors. eta vs tors. theta energy: -18.063 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: 2 ===================================== Write number: 141 Temperature: 1.350000 Total energy: -216.622713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.622713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.622713 (E_RNA) where: Base-Base interactions energy: -90.889 where: short stacking energy: -57.169 Base-Backbone interact. energy: 0.968 local terms energy: -126.701507 where: bonds (distance) C4'-P energy: -41.405 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -34.858 flat angles P-C4'-P energy: -7.104 tors. eta vs tors. theta energy: -0.742 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 142 Temperature: 0.900000 Total energy: -751.566159 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.566159 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.566159 (E_RNA) where: Base-Base interactions energy: -510.173 where: short stacking energy: -233.661 Base-Backbone interact. energy: -0.638 local terms energy: -240.755359 where: bonds (distance) C4'-P energy: -40.544 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -47.241 flat angles P-C4'-P energy: -36.632 tors. eta vs tors. theta energy: -67.068 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 142 Temperature: 0.950000 Total energy: -770.215610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.215610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.215610 (E_RNA) where: Base-Base interactions energy: -521.576 where: short stacking energy: -220.705 Base-Backbone interact. energy: -1.119 local terms energy: -247.520643 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -51.777 flat angles C4'-P-C4' energy: -54.152 flat angles P-C4'-P energy: -31.142 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: 9 ===================================== Write number: 142 Temperature: 1.000000 Total energy: -686.376798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.376798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.376798 (E_RNA) where: Base-Base interactions energy: -476.160 where: short stacking energy: -201.118 Base-Backbone interact. energy: 1.206 local terms energy: -211.422277 where: bonds (distance) C4'-P energy: -40.359 bonds (distance) P-C4' energy: -38.523 flat angles C4'-P-C4' energy: -47.261 flat angles P-C4'-P energy: -23.823 tors. eta vs tors. theta energy: -61.457 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: 4, replica: 4 ===================================== Write number: 142 Temperature: 1.050000 Total energy: -664.054716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.054716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.054716 (E_RNA) where: Base-Base interactions energy: -443.722 where: short stacking energy: -211.206 Base-Backbone interact. energy: -0.168 local terms energy: -220.163787 where: bonds (distance) C4'-P energy: -39.361 bonds (distance) P-C4' energy: -45.534 flat angles C4'-P-C4' energy: -47.469 flat angles P-C4'-P energy: -27.493 tors. eta vs tors. theta energy: -60.306 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: 7 ===================================== Write number: 142 Temperature: 1.100000 Total energy: -639.933403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.933403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.933403 (E_RNA) where: Base-Base interactions energy: -433.503 where: short stacking energy: -196.372 Base-Backbone interact. energy: -0.903 local terms energy: -205.526964 where: bonds (distance) C4'-P energy: -43.930 bonds (distance) P-C4' energy: -34.904 flat angles C4'-P-C4' energy: -36.580 flat angles P-C4'-P energy: -29.687 tors. eta vs tors. theta energy: -60.426 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 142 Temperature: 1.150000 Total energy: -532.999022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.999022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.999022 (E_RNA) where: Base-Base interactions energy: -335.889 where: short stacking energy: -164.632 Base-Backbone interact. energy: -0.882 local terms energy: -196.227542 where: bonds (distance) C4'-P energy: -36.485 bonds (distance) P-C4' energy: -37.187 flat angles C4'-P-C4' energy: -45.061 flat angles P-C4'-P energy: -33.341 tors. eta vs tors. theta energy: -44.154 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: 3 ===================================== Write number: 142 Temperature: 1.200000 Total energy: -480.655165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.655165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.655165 (E_RNA) where: Base-Base interactions energy: -292.723 where: short stacking energy: -129.558 Base-Backbone interact. energy: -1.565 local terms energy: -186.366757 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -43.548 flat angles C4'-P-C4' energy: -38.729 flat angles P-C4'-P energy: -24.745 tors. eta vs tors. theta energy: -37.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 142 Temperature: 1.250000 Total energy: -434.175630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -434.175630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -434.175630 (E_RNA) where: Base-Base interactions energy: -267.270 where: short stacking energy: -135.616 Base-Backbone interact. energy: -0.042 local terms energy: -166.864023 where: bonds (distance) C4'-P energy: -37.200 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -41.430 flat angles P-C4'-P energy: -25.602 tors. eta vs tors. theta energy: -18.233 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 142 Temperature: 1.300000 Total energy: -351.992382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.992382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.992382 (E_RNA) where: Base-Base interactions energy: -199.015 where: short stacking energy: -98.191 Base-Backbone interact. energy: -1.200 local terms energy: -151.777187 where: bonds (distance) C4'-P energy: -31.988 bonds (distance) P-C4' energy: -38.800 flat angles C4'-P-C4' energy: -47.724 flat angles P-C4'-P energy: -27.331 tors. eta vs tors. theta energy: -5.934 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: 2 ===================================== Write number: 142 Temperature: 1.350000 Total energy: -220.690775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.690775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.690775 (E_RNA) where: Base-Base interactions energy: -81.189 where: short stacking energy: -63.887 Base-Backbone interact. energy: 4.051 local terms energy: -143.552769 where: bonds (distance) C4'-P energy: -35.597 bonds (distance) P-C4' energy: -46.740 flat angles C4'-P-C4' energy: -35.652 flat angles P-C4'-P energy: -19.013 tors. eta vs tors. theta energy: -6.550 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: 1, replica: 8 ===================================== Write number: 143 Temperature: 0.900000 Total energy: -776.781740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.781740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.781740 (E_RNA) where: Base-Base interactions energy: -521.783 where: short stacking energy: -244.441 Base-Backbone interact. energy: -0.719 local terms energy: -254.278924 where: bonds (distance) C4'-P energy: -46.522 bonds (distance) P-C4' energy: -42.404 flat angles C4'-P-C4' energy: -52.189 flat angles P-C4'-P energy: -35.913 tors. eta vs tors. theta energy: -77.251 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 143 Temperature: 0.950000 Total energy: -761.950791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.950791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.950791 (E_RNA) where: Base-Base interactions energy: -517.439 where: short stacking energy: -230.166 Base-Backbone interact. energy: -1.708 local terms energy: -242.803801 where: bonds (distance) C4'-P energy: -48.955 bonds (distance) P-C4' energy: -47.684 flat angles C4'-P-C4' energy: -51.622 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -64.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 143 Temperature: 1.000000 Total energy: -689.959165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.959165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.959165 (E_RNA) where: Base-Base interactions energy: -474.729 where: short stacking energy: -208.037 Base-Backbone interact. energy: -0.762 local terms energy: -214.468116 where: bonds (distance) C4'-P energy: -39.616 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -43.123 flat angles P-C4'-P energy: -25.796 tors. eta vs tors. theta energy: -57.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 143 Temperature: 1.050000 Total energy: -658.931525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.931525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.931525 (E_RNA) where: Base-Base interactions energy: -448.165 where: short stacking energy: -204.801 Base-Backbone interact. energy: -1.477 local terms energy: -209.289736 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -41.327 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -26.368 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: 5, replica: 7 ===================================== Write number: 143 Temperature: 1.100000 Total energy: -622.665729 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.665729 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.665729 (E_RNA) where: Base-Base interactions energy: -410.657 where: short stacking energy: -183.429 Base-Backbone interact. energy: 6.756 local terms energy: -218.764948 where: bonds (distance) C4'-P energy: -44.855 bonds (distance) P-C4' energy: -48.573 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -28.579 tors. eta vs tors. theta energy: -54.011 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: 3 ===================================== Write number: 143 Temperature: 1.150000 Total energy: -500.479503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.479503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.479503 (E_RNA) where: Base-Base interactions energy: -307.437 where: short stacking energy: -147.523 Base-Backbone interact. energy: -3.464 local terms energy: -189.578442 where: bonds (distance) C4'-P energy: -44.824 bonds (distance) P-C4' energy: -42.876 flat angles C4'-P-C4' energy: -48.055 flat angles P-C4'-P energy: -21.565 tors. eta vs tors. theta energy: -32.258 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: 1 ===================================== Write number: 143 Temperature: 1.200000 Total energy: -533.793052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -533.793052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -533.793052 (E_RNA) where: Base-Base interactions energy: -347.276 where: short stacking energy: -152.493 Base-Backbone interact. energy: -0.868 local terms energy: -185.648798 where: bonds (distance) C4'-P energy: -35.680 bonds (distance) P-C4' energy: -37.772 flat angles C4'-P-C4' energy: -43.697 flat angles P-C4'-P energy: -20.808 tors. eta vs tors. theta energy: -47.692 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: 8, replica: 5 ===================================== Write number: 143 Temperature: 1.250000 Total energy: -420.864658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.864658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.864658 (E_RNA) where: Base-Base interactions energy: -268.043 where: short stacking energy: -115.092 Base-Backbone interact. energy: 0.252 local terms energy: -153.072934 where: bonds (distance) C4'-P energy: -31.860 bonds (distance) P-C4' energy: -47.968 flat angles C4'-P-C4' energy: -32.904 flat angles P-C4'-P energy: -27.607 tors. eta vs tors. theta energy: -12.734 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: 9, replica: 6 ===================================== Write number: 143 Temperature: 1.300000 Total energy: -337.069430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.069430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.069430 (E_RNA) where: Base-Base interactions energy: -179.283 where: short stacking energy: -90.485 Base-Backbone interact. energy: -2.123 local terms energy: -155.663304 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -42.593 flat angles C4'-P-C4' energy: -37.431 flat angles P-C4'-P energy: -25.273 tors. eta vs tors. theta energy: -4.866 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: 10, replica: 2 ===================================== Write number: 143 Temperature: 1.350000 Total energy: -203.690764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.690764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.690764 (E_RNA) where: Base-Base interactions energy: -99.209 where: short stacking energy: -83.485 Base-Backbone interact. energy: 1.274 local terms energy: -105.755769 where: bonds (distance) C4'-P energy: -27.077 bonds (distance) P-C4' energy: -35.757 flat angles C4'-P-C4' energy: -34.089 flat angles P-C4'-P energy: -15.229 tors. eta vs tors. theta energy: 6.396 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: 1, replica: 8 ===================================== Write number: 144 Temperature: 0.900000 Total energy: -770.916881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.916881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.916881 (E_RNA) where: Base-Base interactions energy: -501.224 where: short stacking energy: -227.935 Base-Backbone interact. energy: -0.336 local terms energy: -269.357207 where: bonds (distance) C4'-P energy: -52.608 bonds (distance) P-C4' energy: -48.038 flat angles C4'-P-C4' energy: -56.281 flat angles P-C4'-P energy: -39.101 tors. eta vs tors. theta energy: -73.329 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: 2, replica: 10 ===================================== Write number: 144 Temperature: 0.950000 Total energy: -749.660234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.660234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.660234 (E_RNA) where: Base-Base interactions energy: -508.841 where: short stacking energy: -222.941 Base-Backbone interact. energy: -0.458 local terms energy: -240.360672 where: bonds (distance) C4'-P energy: -46.308 bonds (distance) P-C4' energy: -41.719 flat angles C4'-P-C4' energy: -53.280 flat angles P-C4'-P energy: -32.433 tors. eta vs tors. theta energy: -66.620 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: 9 ===================================== Write number: 144 Temperature: 1.000000 Total energy: -691.291845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.291845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.291845 (E_RNA) where: Base-Base interactions energy: -463.934 where: short stacking energy: -207.733 Base-Backbone interact. energy: -0.242 local terms energy: -227.115339 where: bonds (distance) C4'-P energy: -40.582 bonds (distance) P-C4' energy: -50.764 flat angles C4'-P-C4' energy: -39.248 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -65.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 144 Temperature: 1.050000 Total energy: -655.587418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.587418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.587418 (E_RNA) where: Base-Base interactions energy: -428.693 where: short stacking energy: -189.492 Base-Backbone interact. energy: 0.139 local terms energy: -227.033297 where: bonds (distance) C4'-P energy: -45.060 bonds (distance) P-C4' energy: -50.597 flat angles C4'-P-C4' energy: -48.899 flat angles P-C4'-P energy: -29.230 tors. eta vs tors. theta energy: -53.247 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: 5, replica: 7 ===================================== Write number: 144 Temperature: 1.100000 Total energy: -661.849535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.849535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.849535 (E_RNA) where: Base-Base interactions energy: -456.619 where: short stacking energy: -187.901 Base-Backbone interact. energy: -0.663 local terms energy: -204.568229 where: bonds (distance) C4'-P energy: -42.535 bonds (distance) P-C4' energy: -39.844 flat angles C4'-P-C4' energy: -40.306 flat angles P-C4'-P energy: -29.447 tors. eta vs tors. theta energy: -52.437 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: 3 ===================================== Write number: 144 Temperature: 1.150000 Total energy: -530.317039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.317039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.317039 (E_RNA) where: Base-Base interactions energy: -347.824 where: short stacking energy: -151.020 Base-Backbone interact. energy: -0.492 local terms energy: -182.001608 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -28.663 flat angles C4'-P-C4' energy: -41.929 flat angles P-C4'-P energy: -26.301 tors. eta vs tors. theta energy: -46.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 144 Temperature: 1.200000 Total energy: -519.405059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.405059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.405059 (E_RNA) where: Base-Base interactions energy: -324.960 where: short stacking energy: -152.416 Base-Backbone interact. energy: -2.335 local terms energy: -192.109260 where: bonds (distance) C4'-P energy: -36.900 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -37.204 flat angles P-C4'-P energy: -29.999 tors. eta vs tors. theta energy: -45.099 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: 8, replica: 5 ===================================== Write number: 144 Temperature: 1.250000 Total energy: -441.792162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.792162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.792162 (E_RNA) where: Base-Base interactions energy: -274.383 where: short stacking energy: -125.549 Base-Backbone interact. energy: 1.646 local terms energy: -169.055165 where: bonds (distance) C4'-P energy: -36.487 bonds (distance) P-C4' energy: -41.950 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -26.523 tors. eta vs tors. theta energy: -23.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 144 Temperature: 1.300000 Total energy: -337.219344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.219344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.219344 (E_RNA) where: Base-Base interactions energy: -189.090 where: short stacking energy: -96.682 Base-Backbone interact. energy: -1.188 local terms energy: -146.941457 where: bonds (distance) C4'-P energy: -35.579 bonds (distance) P-C4' energy: -41.637 flat angles C4'-P-C4' energy: -29.379 flat angles P-C4'-P energy: -25.937 tors. eta vs tors. theta energy: -14.410 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: 10, replica: 2 ===================================== Write number: 144 Temperature: 1.350000 Total energy: -216.842010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.842010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.842010 (E_RNA) where: Base-Base interactions energy: -93.393 where: short stacking energy: -77.128 Base-Backbone interact. energy: -0.830 local terms energy: -122.618719 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -36.714 flat angles C4'-P-C4' energy: -30.436 flat angles P-C4'-P energy: -17.787 tors. eta vs tors. theta energy: -5.610 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 145 Temperature: 0.900000 Total energy: -775.237714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.237714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.237714 (E_RNA) where: Base-Base interactions energy: -528.385 where: short stacking energy: -247.682 Base-Backbone interact. energy: -2.100 local terms energy: -244.752621 where: bonds (distance) C4'-P energy: -47.975 bonds (distance) P-C4' energy: -42.134 flat angles C4'-P-C4' energy: -49.528 flat angles P-C4'-P energy: -31.785 tors. eta vs tors. theta energy: -73.331 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: 10 ===================================== Write number: 145 Temperature: 0.950000 Total energy: -764.845278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.845278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.845278 (E_RNA) where: Base-Base interactions energy: -516.986 where: short stacking energy: -212.595 Base-Backbone interact. energy: -0.771 local terms energy: -247.087943 where: bonds (distance) C4'-P energy: -43.494 bonds (distance) P-C4' energy: -49.026 flat angles C4'-P-C4' energy: -51.757 flat angles P-C4'-P energy: -36.054 tors. eta vs tors. theta energy: -66.758 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: 3, replica: 9 ===================================== Write number: 145 Temperature: 1.000000 Total energy: -680.736966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.736966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.736966 (E_RNA) where: Base-Base interactions energy: -473.921 where: short stacking energy: -210.559 Base-Backbone interact. energy: -0.483 local terms energy: -206.333565 where: bonds (distance) C4'-P energy: -41.950 bonds (distance) P-C4' energy: -38.634 flat angles C4'-P-C4' energy: -47.771 flat angles P-C4'-P energy: -28.384 tors. eta vs tors. theta energy: -49.595 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: 4, replica: 7 ===================================== Write number: 145 Temperature: 1.050000 Total energy: -655.500387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.500387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.500387 (E_RNA) where: Base-Base interactions energy: -448.643 where: short stacking energy: -192.090 Base-Backbone interact. energy: 0.511 local terms energy: -207.368092 where: bonds (distance) C4'-P energy: -43.538 bonds (distance) P-C4' energy: -45.463 flat angles C4'-P-C4' energy: -49.690 flat angles P-C4'-P energy: -26.368 tors. eta vs tors. theta energy: -42.309 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: 4 ===================================== Write number: 145 Temperature: 1.100000 Total energy: -612.447364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.447364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.447364 (E_RNA) where: Base-Base interactions energy: -414.135 where: short stacking energy: -192.289 Base-Backbone interact. energy: -0.487 local terms energy: -197.825213 where: bonds (distance) C4'-P energy: -29.779 bonds (distance) P-C4' energy: -46.980 flat angles C4'-P-C4' energy: -47.452 flat angles P-C4'-P energy: -23.509 tors. eta vs tors. theta energy: -50.106 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: 1 ===================================== Write number: 145 Temperature: 1.150000 Total energy: -539.683094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -539.683094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -539.683094 (E_RNA) where: Base-Base interactions energy: -336.664 where: short stacking energy: -157.522 Base-Backbone interact. energy: -0.649 local terms energy: -202.370073 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -46.356 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -36.798 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: 7, replica: 3 ===================================== Write number: 145 Temperature: 1.200000 Total energy: -519.329840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.329840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.329840 (E_RNA) where: Base-Base interactions energy: -316.125 where: short stacking energy: -139.806 Base-Backbone interact. energy: -0.153 local terms energy: -203.051953 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -48.044 flat angles C4'-P-C4' energy: -43.124 flat angles P-C4'-P energy: -29.082 tors. eta vs tors. theta energy: -43.210 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: 145 Temperature: 1.250000 Total energy: -421.581530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.581530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.581530 (E_RNA) where: Base-Base interactions energy: -255.948 where: short stacking energy: -113.263 Base-Backbone interact. energy: -0.697 local terms energy: -164.936394 where: bonds (distance) C4'-P energy: -34.722 bonds (distance) P-C4' energy: -38.360 flat angles C4'-P-C4' energy: -36.885 flat angles P-C4'-P energy: -34.549 tors. eta vs tors. theta energy: -20.420 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: 6 ===================================== Write number: 145 Temperature: 1.300000 Total energy: -334.519781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.519781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.519781 (E_RNA) where: Base-Base interactions energy: -173.392 where: short stacking energy: -83.924 Base-Backbone interact. energy: -0.455 local terms energy: -160.672408 where: bonds (distance) C4'-P energy: -40.920 bonds (distance) P-C4' energy: -29.683 flat angles C4'-P-C4' energy: -45.619 flat angles P-C4'-P energy: -35.931 tors. eta vs tors. theta energy: -8.520 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: 2 ===================================== Write number: 145 Temperature: 1.350000 Total energy: -223.867664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.867664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.867664 (E_RNA) where: Base-Base interactions energy: -99.211 where: short stacking energy: -63.247 Base-Backbone interact. energy: 0.754 local terms energy: -125.411014 where: bonds (distance) C4'-P energy: -36.828 bonds (distance) P-C4' energy: -43.894 flat angles C4'-P-C4' energy: -31.326 flat angles P-C4'-P energy: -19.170 tors. eta vs tors. theta energy: 5.807 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: 1, replica: 8 ===================================== Write number: 146 Temperature: 0.900000 Total energy: -786.330081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.330081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.330081 (E_RNA) where: Base-Base interactions energy: -527.994 where: short stacking energy: -228.636 Base-Backbone interact. energy: -0.278 local terms energy: -258.058778 where: bonds (distance) C4'-P energy: -51.782 bonds (distance) P-C4' energy: -49.553 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -36.057 tors. eta vs tors. theta energy: -67.870 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 146 Temperature: 0.950000 Total energy: -743.063442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.063442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.063442 (E_RNA) where: Base-Base interactions energy: -510.748 where: short stacking energy: -207.036 Base-Backbone interact. energy: -0.976 local terms energy: -231.339634 where: bonds (distance) C4'-P energy: -46.186 bonds (distance) P-C4' energy: -37.785 flat angles C4'-P-C4' energy: -52.521 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -60.342 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: 3, replica: 9 ===================================== Write number: 146 Temperature: 1.000000 Total energy: -715.364981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.364981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.364981 (E_RNA) where: Base-Base interactions energy: -484.112 where: short stacking energy: -187.123 Base-Backbone interact. energy: -1.953 local terms energy: -229.300362 where: bonds (distance) C4'-P energy: -36.767 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -54.245 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -60.807 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: 4, replica: 7 ===================================== Write number: 146 Temperature: 1.050000 Total energy: -668.534401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.534401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.534401 (E_RNA) where: Base-Base interactions energy: -468.476 where: short stacking energy: -195.318 Base-Backbone interact. energy: -0.472 local terms energy: -199.586812 where: bonds (distance) C4'-P energy: -42.070 bonds (distance) P-C4' energy: -42.148 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -20.978 tors. eta vs tors. theta energy: -50.353 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: 1 ===================================== Write number: 146 Temperature: 1.100000 Total energy: -547.898961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.898961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.898961 (E_RNA) where: Base-Base interactions energy: -345.453 where: short stacking energy: -164.229 Base-Backbone interact. energy: -0.195 local terms energy: -202.250143 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -47.270 flat angles P-C4'-P energy: -31.645 tors. eta vs tors. theta energy: -40.185 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: 6, replica: 4 ===================================== Write number: 146 Temperature: 1.150000 Total energy: -599.605698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.605698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.605698 (E_RNA) where: Base-Base interactions energy: -390.785 where: short stacking energy: -179.975 Base-Backbone interact. energy: -0.259 local terms energy: -208.562241 where: bonds (distance) C4'-P energy: -44.547 bonds (distance) P-C4' energy: -42.763 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -35.098 tors. eta vs tors. theta energy: -51.088 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: 3 ===================================== Write number: 146 Temperature: 1.200000 Total energy: -513.002003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.002003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.002003 (E_RNA) where: Base-Base interactions energy: -328.865 where: short stacking energy: -170.393 Base-Backbone interact. energy: -0.951 local terms energy: -183.186292 where: bonds (distance) C4'-P energy: -36.032 bonds (distance) P-C4' energy: -34.862 flat angles C4'-P-C4' energy: -44.396 flat angles P-C4'-P energy: -22.934 tors. eta vs tors. theta energy: -44.962 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: 5 ===================================== Write number: 146 Temperature: 1.250000 Total energy: -424.611852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.611852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.611852 (E_RNA) where: Base-Base interactions energy: -254.278 where: short stacking energy: -120.317 Base-Backbone interact. energy: -0.325 local terms energy: -170.009684 where: bonds (distance) C4'-P energy: -46.562 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -33.814 flat angles P-C4'-P energy: -24.823 tors. eta vs tors. theta energy: -24.531 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: 9, replica: 2 ===================================== Write number: 146 Temperature: 1.300000 Total energy: -278.403604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.403604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.403604 (E_RNA) where: Base-Base interactions energy: -151.271 where: short stacking energy: -65.254 Base-Backbone interact. energy: -0.856 local terms energy: -126.276335 where: bonds (distance) C4'-P energy: -37.546 bonds (distance) P-C4' energy: -42.542 flat angles C4'-P-C4' energy: -27.837 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: 1.987 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: 10, replica: 6 ===================================== Write number: 146 Temperature: 1.350000 Total energy: -312.614760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.614760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.614760 (E_RNA) where: Base-Base interactions energy: -174.111 where: short stacking energy: -99.335 Base-Backbone interact. energy: 3.326 local terms energy: -141.830131 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -45.019 flat angles C4'-P-C4' energy: -31.466 flat angles P-C4'-P energy: -10.746 tors. eta vs tors. theta energy: -17.737 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: 1, replica: 8 ===================================== Write number: 147 Temperature: 0.900000 Total energy: -771.856025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.856025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.856025 (E_RNA) where: Base-Base interactions energy: -533.759 where: short stacking energy: -243.254 Base-Backbone interact. energy: -0.638 local terms energy: -237.459672 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -42.244 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -41.958 tors. eta vs tors. theta energy: -67.490 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: 2, replica: 10 ===================================== Write number: 147 Temperature: 0.950000 Total energy: -738.468234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.468234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.468234 (E_RNA) where: Base-Base interactions energy: -507.163 where: short stacking energy: -202.039 Base-Backbone interact. energy: -0.542 local terms energy: -230.762633 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -49.607 flat angles C4'-P-C4' energy: -48.438 flat angles P-C4'-P energy: -28.916 tors. eta vs tors. theta energy: -57.671 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 147 Temperature: 1.000000 Total energy: -710.365309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.365309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.365309 (E_RNA) where: Base-Base interactions energy: -481.470 where: short stacking energy: -199.615 Base-Backbone interact. energy: -0.308 local terms energy: -228.587254 where: bonds (distance) C4'-P energy: -39.176 bonds (distance) P-C4' energy: -50.473 flat angles C4'-P-C4' energy: -47.187 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -61.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 147 Temperature: 1.050000 Total energy: -656.230539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.230539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.230539 (E_RNA) where: Base-Base interactions energy: -437.679 where: short stacking energy: -189.846 Base-Backbone interact. energy: -0.566 local terms energy: -217.985545 where: bonds (distance) C4'-P energy: -44.326 bonds (distance) P-C4' energy: -45.631 flat angles C4'-P-C4' energy: -43.768 flat angles P-C4'-P energy: -34.614 tors. eta vs tors. theta energy: -49.648 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: 147 Temperature: 1.100000 Total energy: -550.024611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.024611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.024611 (E_RNA) where: Base-Base interactions energy: -340.359 where: short stacking energy: -156.316 Base-Backbone interact. energy: -1.579 local terms energy: -208.086518 where: bonds (distance) C4'-P energy: -37.873 bonds (distance) P-C4' energy: -41.544 flat angles C4'-P-C4' energy: -46.165 flat angles P-C4'-P energy: -39.635 tors. eta vs tors. theta energy: -42.868 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: 6, replica: 4 ===================================== Write number: 147 Temperature: 1.150000 Total energy: -569.661287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.661287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.661287 (E_RNA) where: Base-Base interactions energy: -372.721 where: short stacking energy: -175.562 Base-Backbone interact. energy: -2.571 local terms energy: -194.369601 where: bonds (distance) C4'-P energy: -44.835 bonds (distance) P-C4' energy: -44.051 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -23.917 tors. eta vs tors. theta energy: -46.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 147 Temperature: 1.200000 Total energy: -541.774726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.774726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.774726 (E_RNA) where: Base-Base interactions energy: -345.807 where: short stacking energy: -158.081 Base-Backbone interact. energy: -0.642 local terms energy: -195.326379 where: bonds (distance) C4'-P energy: -42.555 bonds (distance) P-C4' energy: -39.158 flat angles C4'-P-C4' energy: -45.084 flat angles P-C4'-P energy: -27.223 tors. eta vs tors. theta energy: -41.305 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: 5 ===================================== Write number: 147 Temperature: 1.250000 Total energy: -419.454342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.454342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.454342 (E_RNA) where: Base-Base interactions energy: -253.049 where: short stacking energy: -118.188 Base-Backbone interact. energy: -0.158 local terms energy: -166.247196 where: bonds (distance) C4'-P energy: -36.262 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -23.568 tors. eta vs tors. theta energy: -21.377 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 147 Temperature: 1.300000 Total energy: -293.347801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.347801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.347801 (E_RNA) where: Base-Base interactions energy: -132.111 where: short stacking energy: -58.852 Base-Backbone interact. energy: -1.994 local terms energy: -159.242993 where: bonds (distance) C4'-P energy: -48.534 bonds (distance) P-C4' energy: -42.750 flat angles C4'-P-C4' energy: -35.890 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 6 ===================================== Write number: 147 Temperature: 1.350000 Total energy: -345.109557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.109557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.109557 (E_RNA) where: Base-Base interactions energy: -231.864 where: short stacking energy: -104.989 Base-Backbone interact. energy: 1.677 local terms energy: -114.922349 where: bonds (distance) C4'-P energy: -29.782 bonds (distance) P-C4' energy: -39.486 flat angles C4'-P-C4' energy: -25.074 flat angles P-C4'-P energy: -9.846 tors. eta vs tors. theta energy: -10.735 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: 10 ===================================== Write number: 148 Temperature: 0.900000 Total energy: -758.253320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.253320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.253320 (E_RNA) where: Base-Base interactions energy: -517.677 where: short stacking energy: -224.269 Base-Backbone interact. energy: 0.515 local terms energy: -241.091472 where: bonds (distance) C4'-P energy: -46.225 bonds (distance) P-C4' energy: -49.096 flat angles C4'-P-C4' energy: -50.343 flat angles P-C4'-P energy: -32.490 tors. eta vs tors. theta energy: -62.938 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: 8 ===================================== Write number: 148 Temperature: 0.950000 Total energy: -756.357469 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.357469 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.357469 (E_RNA) where: Base-Base interactions energy: -506.820 where: short stacking energy: -224.714 Base-Backbone interact. energy: -1.010 local terms energy: -248.527311 where: bonds (distance) C4'-P energy: -47.571 bonds (distance) P-C4' energy: -42.686 flat angles C4'-P-C4' energy: -51.645 flat angles P-C4'-P energy: -39.041 tors. eta vs tors. theta energy: -67.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 148 Temperature: 1.000000 Total energy: -701.191452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.191452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.191452 (E_RNA) where: Base-Base interactions energy: -475.206 where: short stacking energy: -212.355 Base-Backbone interact. energy: -0.489 local terms energy: -225.496760 where: bonds (distance) C4'-P energy: -45.656 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -51.281 flat angles P-C4'-P energy: -31.364 tors. eta vs tors. theta energy: -53.862 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: 4, replica: 7 ===================================== Write number: 148 Temperature: 1.050000 Total energy: -614.588633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.588633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.588633 (E_RNA) where: Base-Base interactions energy: -406.330 where: short stacking energy: -182.343 Base-Backbone interact. energy: -0.335 local terms energy: -207.924127 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -46.144 flat angles C4'-P-C4' energy: -44.015 flat angles P-C4'-P energy: -24.763 tors. eta vs tors. theta energy: -55.778 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: 148 Temperature: 1.100000 Total energy: -595.191732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.191732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.191732 (E_RNA) where: Base-Base interactions energy: -396.827 where: short stacking energy: -193.094 Base-Backbone interact. energy: -1.074 local terms energy: -197.291267 where: bonds (distance) C4'-P energy: -45.863 bonds (distance) P-C4' energy: -25.391 flat angles C4'-P-C4' energy: -46.595 flat angles P-C4'-P energy: -22.328 tors. eta vs tors. theta energy: -57.115 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: 1 ===================================== Write number: 148 Temperature: 1.150000 Total energy: -549.503906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.503906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.503906 (E_RNA) where: Base-Base interactions energy: -342.830 where: short stacking energy: -163.892 Base-Backbone interact. energy: -0.361 local terms energy: -206.313137 where: bonds (distance) C4'-P energy: -36.170 bonds (distance) P-C4' energy: -41.866 flat angles C4'-P-C4' energy: -46.310 flat angles P-C4'-P energy: -30.910 tors. eta vs tors. theta energy: -51.058 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: 7, replica: 3 ===================================== Write number: 148 Temperature: 1.200000 Total energy: -549.627323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.627323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.627323 (E_RNA) where: Base-Base interactions energy: -345.203 where: short stacking energy: -163.010 Base-Backbone interact. energy: -0.450 local terms energy: -203.973973 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -47.399 flat angles C4'-P-C4' energy: -39.581 flat angles P-C4'-P energy: -33.358 tors. eta vs tors. theta energy: -43.865 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: 8, replica: 5 ===================================== Write number: 148 Temperature: 1.250000 Total energy: -421.195637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.195637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.195637 (E_RNA) where: Base-Base interactions energy: -283.141 where: short stacking energy: -116.007 Base-Backbone interact. energy: -0.979 local terms energy: -137.075915 where: bonds (distance) C4'-P energy: -23.144 bonds (distance) P-C4' energy: -47.855 flat angles C4'-P-C4' energy: -42.581 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -6.622 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 148 Temperature: 1.300000 Total energy: -353.862217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.862217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.862217 (E_RNA) where: Base-Base interactions energy: -203.699 where: short stacking energy: -106.621 Base-Backbone interact. energy: 0.009 local terms energy: -150.172107 where: bonds (distance) C4'-P energy: -41.703 bonds (distance) P-C4' energy: -46.053 flat angles C4'-P-C4' energy: -29.235 flat angles P-C4'-P energy: -13.742 tors. eta vs tors. theta energy: -19.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 148 Temperature: 1.350000 Total energy: -238.821076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.821076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.821076 (E_RNA) where: Base-Base interactions energy: -105.924 where: short stacking energy: -75.895 Base-Backbone interact. energy: 0.021 local terms energy: -132.918186 where: bonds (distance) C4'-P energy: -37.941 bonds (distance) P-C4' energy: -38.959 flat angles C4'-P-C4' energy: -31.886 flat angles P-C4'-P energy: -17.696 tors. eta vs tors. theta energy: -6.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 149 Temperature: 0.900000 Total energy: -768.747127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.747127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.747127 (E_RNA) where: Base-Base interactions energy: -526.021 where: short stacking energy: -227.130 Base-Backbone interact. energy: -1.093 local terms energy: -241.632468 where: bonds (distance) C4'-P energy: -49.721 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -44.881 flat angles P-C4'-P energy: -41.327 tors. eta vs tors. theta energy: -63.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 149 Temperature: 0.950000 Total energy: -759.680200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.680200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.680200 (E_RNA) where: Base-Base interactions energy: -511.172 where: short stacking energy: -232.641 Base-Backbone interact. energy: 1.078 local terms energy: -249.585742 where: bonds (distance) C4'-P energy: -42.908 bonds (distance) P-C4' energy: -43.855 flat angles C4'-P-C4' energy: -51.578 flat angles P-C4'-P energy: -38.289 tors. eta vs tors. theta energy: -72.956 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: 3, replica: 9 ===================================== Write number: 149 Temperature: 1.000000 Total energy: -706.617012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.617012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.617012 (E_RNA) where: Base-Base interactions energy: -484.693 where: short stacking energy: -202.133 Base-Backbone interact. energy: -0.199 local terms energy: -221.724708 where: bonds (distance) C4'-P energy: -44.358 bonds (distance) P-C4' energy: -42.109 flat angles C4'-P-C4' energy: -45.172 flat angles P-C4'-P energy: -28.772 tors. eta vs tors. theta energy: -61.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 149 Temperature: 1.050000 Total energy: -639.082104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.082104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.082104 (E_RNA) where: Base-Base interactions energy: -432.654 where: short stacking energy: -197.744 Base-Backbone interact. energy: 2.728 local terms energy: -209.156173 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -44.708 flat angles P-C4'-P energy: -23.747 tors. eta vs tors. theta energy: -53.630 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: 149 Temperature: 1.100000 Total energy: -595.296413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.296413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.296413 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -180.507 Base-Backbone interact. energy: 1.187 local terms energy: -199.103523 where: bonds (distance) C4'-P energy: -44.150 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -37.964 flat angles P-C4'-P energy: -22.990 tors. eta vs tors. theta energy: -51.446 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: 3 ===================================== Write number: 149 Temperature: 1.150000 Total energy: -547.530189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.530189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.530189 (E_RNA) where: Base-Base interactions energy: -343.994 where: short stacking energy: -166.335 Base-Backbone interact. energy: -1.367 local terms energy: -202.169759 where: bonds (distance) C4'-P energy: -37.459 bonds (distance) P-C4' energy: -45.674 flat angles C4'-P-C4' energy: -43.803 flat angles P-C4'-P energy: -31.799 tors. eta vs tors. theta energy: -43.435 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: 149 Temperature: 1.200000 Total energy: -513.634814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.634814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.634814 (E_RNA) where: Base-Base interactions energy: -313.949 where: short stacking energy: -147.158 Base-Backbone interact. energy: -1.112 local terms energy: -198.573714 where: bonds (distance) C4'-P energy: -36.047 bonds (distance) P-C4' energy: -48.690 flat angles C4'-P-C4' energy: -45.153 flat angles P-C4'-P energy: -22.931 tors. eta vs tors. theta energy: -45.752 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: 6 ===================================== Write number: 149 Temperature: 1.250000 Total energy: -398.682272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.682272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.682272 (E_RNA) where: Base-Base interactions energy: -233.018 where: short stacking energy: -106.593 Base-Backbone interact. energy: -0.793 local terms energy: -164.871584 where: bonds (distance) C4'-P energy: -36.679 bonds (distance) P-C4' energy: -39.591 flat angles C4'-P-C4' energy: -42.857 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -20.328 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 149 Temperature: 1.300000 Total energy: -380.919891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.919891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.919891 (E_RNA) where: Base-Base interactions energy: -232.168 where: short stacking energy: -99.552 Base-Backbone interact. energy: 0.465 local terms energy: -149.217571 where: bonds (distance) C4'-P energy: -37.302 bonds (distance) P-C4' energy: -30.442 flat angles C4'-P-C4' energy: -38.231 flat angles P-C4'-P energy: -28.962 tors. eta vs tors. theta energy: -14.280 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 149 Temperature: 1.350000 Total energy: -221.168158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.168158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.168158 (E_RNA) where: Base-Base interactions energy: -94.087 where: short stacking energy: -61.105 Base-Backbone interact. energy: 0.535 local terms energy: -127.616178 where: bonds (distance) C4'-P energy: -34.976 bonds (distance) P-C4' energy: -42.623 flat angles C4'-P-C4' energy: -31.217 flat angles P-C4'-P energy: -21.512 tors. eta vs tors. theta energy: 2.711 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: 1, replica: 10 ===================================== Write number: 150 Temperature: 0.900000 Total energy: -773.146830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.146830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.146830 (E_RNA) where: Base-Base interactions energy: -536.858 where: short stacking energy: -225.177 Base-Backbone interact. energy: 0.679 local terms energy: -236.968262 where: bonds (distance) C4'-P energy: -45.486 bonds (distance) P-C4' energy: -44.522 flat angles C4'-P-C4' energy: -47.673 flat angles P-C4'-P energy: -36.162 tors. eta vs tors. theta energy: -63.126 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 150 Temperature: 0.950000 Total energy: -770.788372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.788372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.788372 (E_RNA) where: Base-Base interactions energy: -506.904 where: short stacking energy: -229.825 Base-Backbone interact. energy: 0.071 local terms energy: -263.955665 where: bonds (distance) C4'-P energy: -49.185 bonds (distance) P-C4' energy: -52.450 flat angles C4'-P-C4' energy: -53.548 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -73.283 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: 9 ===================================== Write number: 150 Temperature: 1.000000 Total energy: -709.038459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.038459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.038459 (E_RNA) where: Base-Base interactions energy: -478.344 where: short stacking energy: -201.734 Base-Backbone interact. energy: -0.496 local terms energy: -230.197996 where: bonds (distance) C4'-P energy: -43.100 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -43.729 flat angles P-C4'-P energy: -39.403 tors. eta vs tors. theta energy: -59.541 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: 4, replica: 7 ===================================== Write number: 150 Temperature: 1.050000 Total energy: -629.475755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.475755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.475755 (E_RNA) where: Base-Base interactions energy: -419.187 where: short stacking energy: -190.780 Base-Backbone interact. energy: 2.604 local terms energy: -212.893507 where: bonds (distance) C4'-P energy: -41.444 bonds (distance) P-C4' energy: -45.495 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.376 tors. eta vs tors. theta energy: -50.915 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: 150 Temperature: 1.100000 Total energy: -609.186726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.186726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.186726 (E_RNA) where: Base-Base interactions energy: -393.811 where: short stacking energy: -188.867 Base-Backbone interact. energy: -0.179 local terms energy: -215.196667 where: bonds (distance) C4'-P energy: -46.530 bonds (distance) P-C4' energy: -43.117 flat angles C4'-P-C4' energy: -43.343 flat angles P-C4'-P energy: -20.235 tors. eta vs tors. theta energy: -61.972 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: 3 ===================================== Write number: 150 Temperature: 1.150000 Total energy: -563.011704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.011704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.011704 (E_RNA) where: Base-Base interactions energy: -378.198 where: short stacking energy: -177.325 Base-Backbone interact. energy: -0.264 local terms energy: -184.549323 where: bonds (distance) C4'-P energy: -39.773 bonds (distance) P-C4' energy: -39.442 flat angles C4'-P-C4' energy: -43.160 flat angles P-C4'-P energy: -20.501 tors. eta vs tors. theta energy: -41.674 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: 7, replica: 1 ===================================== Write number: 150 Temperature: 1.200000 Total energy: -529.984354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.984354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.984354 (E_RNA) where: Base-Base interactions energy: -328.856 where: short stacking energy: -163.648 Base-Backbone interact. energy: 1.303 local terms energy: -202.430940 where: bonds (distance) C4'-P energy: -52.110 bonds (distance) P-C4' energy: -45.551 flat angles C4'-P-C4' energy: -38.274 flat angles P-C4'-P energy: -25.922 tors. eta vs tors. theta energy: -40.573 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: 6 ===================================== Write number: 150 Temperature: 1.250000 Total energy: -370.259945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -370.259945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -370.259945 (E_RNA) where: Base-Base interactions energy: -214.424 where: short stacking energy: -106.742 Base-Backbone interact. energy: 0.668 local terms energy: -156.504079 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -31.476 flat angles C4'-P-C4' energy: -41.302 flat angles P-C4'-P energy: -21.568 tors. eta vs tors. theta energy: -16.658 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: 5 ===================================== Write number: 150 Temperature: 1.300000 Total energy: -361.584430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.584430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.584430 (E_RNA) where: Base-Base interactions energy: -203.237 where: short stacking energy: -107.297 Base-Backbone interact. energy: -0.498 local terms energy: -157.848965 where: bonds (distance) C4'-P energy: -35.628 bonds (distance) P-C4' energy: -36.517 flat angles C4'-P-C4' energy: -40.952 flat angles P-C4'-P energy: -23.508 tors. eta vs tors. theta energy: -21.244 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: 10, replica: 2 ===================================== Write number: 150 Temperature: 1.350000 Total energy: -221.920628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.920628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.920628 (E_RNA) where: Base-Base interactions energy: -87.810 where: short stacking energy: -74.762 Base-Backbone interact. energy: 1.470 local terms energy: -135.580102 where: bonds (distance) C4'-P energy: -25.535 bonds (distance) P-C4' energy: -44.648 flat angles C4'-P-C4' energy: -39.142 flat angles P-C4'-P energy: -25.936 tors. eta vs tors. theta energy: -0.319 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 151 Temperature: 0.900000 Total energy: -763.670648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.670648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.670648 (E_RNA) where: Base-Base interactions energy: -527.044 where: short stacking energy: -216.564 Base-Backbone interact. energy: -1.865 local terms energy: -234.761586 where: bonds (distance) C4'-P energy: -48.499 bonds (distance) P-C4' energy: -46.697 flat angles C4'-P-C4' energy: -50.045 flat angles P-C4'-P energy: -31.555 tors. eta vs tors. theta energy: -57.965 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: 2, replica: 8 ===================================== Write number: 151 Temperature: 0.950000 Total energy: -756.161732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.161732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.161732 (E_RNA) where: Base-Base interactions energy: -496.434 where: short stacking energy: -228.866 Base-Backbone interact. energy: -0.220 local terms energy: -259.507803 where: bonds (distance) C4'-P energy: -41.677 bonds (distance) P-C4' energy: -44.863 flat angles C4'-P-C4' energy: -57.859 flat angles P-C4'-P energy: -41.048 tors. eta vs tors. theta energy: -74.061 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: 9 ===================================== Write number: 151 Temperature: 1.000000 Total energy: -685.956019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.956019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.956019 (E_RNA) where: Base-Base interactions energy: -453.003 where: short stacking energy: -205.666 Base-Backbone interact. energy: -0.367 local terms energy: -232.585480 where: bonds (distance) C4'-P energy: -48.239 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -51.066 flat angles P-C4'-P energy: -29.755 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: 7 ===================================== Write number: 151 Temperature: 1.050000 Total energy: -622.134453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.134453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.134453 (E_RNA) where: Base-Base interactions energy: -407.568 where: short stacking energy: -182.817 Base-Backbone interact. energy: -0.725 local terms energy: -213.841510 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -44.032 flat angles C4'-P-C4' energy: -47.540 flat angles P-C4'-P energy: -39.119 tors. eta vs tors. theta energy: -45.846 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: 151 Temperature: 1.100000 Total energy: -607.847680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.847680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.847680 (E_RNA) where: Base-Base interactions energy: -389.928 where: short stacking energy: -165.203 Base-Backbone interact. energy: -0.247 local terms energy: -217.672652 where: bonds (distance) C4'-P energy: -43.752 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -32.198 tors. eta vs tors. theta energy: -50.641 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 1 ===================================== Write number: 151 Temperature: 1.150000 Total energy: -520.831915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.831915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.831915 (E_RNA) where: Base-Base interactions energy: -322.900 where: short stacking energy: -144.775 Base-Backbone interact. energy: -0.801 local terms energy: -197.130578 where: bonds (distance) C4'-P energy: -42.480 bonds (distance) P-C4' energy: -49.332 flat angles C4'-P-C4' energy: -48.246 flat angles P-C4'-P energy: -27.055 tors. eta vs tors. theta energy: -30.017 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 151 Temperature: 1.200000 Total energy: -575.483687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.483687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.483687 (E_RNA) where: Base-Base interactions energy: -367.974 where: short stacking energy: -183.104 Base-Backbone interact. energy: -0.409 local terms energy: -207.100878 where: bonds (distance) C4'-P energy: -37.516 bonds (distance) P-C4' energy: -42.352 flat angles C4'-P-C4' energy: -47.367 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -50.064 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: 8, replica: 5 ===================================== Write number: 151 Temperature: 1.250000 Total energy: -397.969058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.969058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.969058 (E_RNA) where: Base-Base interactions energy: -235.386 where: short stacking energy: -113.348 Base-Backbone interact. energy: -0.337 local terms energy: -162.246027 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -32.383 flat angles P-C4'-P energy: -24.613 tors. eta vs tors. theta energy: -28.148 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: 6 ===================================== Write number: 151 Temperature: 1.300000 Total energy: -381.362980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.362980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.362980 (E_RNA) where: Base-Base interactions energy: -221.848 where: short stacking energy: -110.345 Base-Backbone interact. energy: -1.059 local terms energy: -158.456873 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -46.131 flat angles C4'-P-C4' energy: -46.824 flat angles P-C4'-P energy: -19.914 tors. eta vs tors. theta energy: -9.589 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: 10, replica: 2 ===================================== Write number: 151 Temperature: 1.350000 Total energy: -238.829663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.829663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.829663 (E_RNA) where: Base-Base interactions energy: -118.505 where: short stacking energy: -66.765 Base-Backbone interact. energy: -1.053 local terms energy: -119.271127 where: bonds (distance) C4'-P energy: -47.187 bonds (distance) P-C4' energy: -26.566 flat angles C4'-P-C4' energy: -32.527 flat angles P-C4'-P energy: -24.204 tors. eta vs tors. theta energy: 11.213 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 152 Temperature: 0.900000 Total energy: -775.569005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.569005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.569005 (E_RNA) where: Base-Base interactions energy: -530.545 where: short stacking energy: -231.806 Base-Backbone interact. energy: -1.172 local terms energy: -243.852168 where: bonds (distance) C4'-P energy: -47.998 bonds (distance) P-C4' energy: -49.911 flat angles C4'-P-C4' energy: -50.471 flat angles P-C4'-P energy: -27.315 tors. eta vs tors. theta energy: -68.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 152 Temperature: 0.950000 Total energy: -766.316016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.316016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.316016 (E_RNA) where: Base-Base interactions energy: -518.455 where: short stacking energy: -227.025 Base-Backbone interact. energy: -0.472 local terms energy: -247.389369 where: bonds (distance) C4'-P energy: -43.754 bonds (distance) P-C4' energy: -47.903 flat angles C4'-P-C4' energy: -48.827 flat angles P-C4'-P energy: -37.937 tors. eta vs tors. theta energy: -68.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 152 Temperature: 1.000000 Total energy: -708.025877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.025877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.025877 (E_RNA) where: Base-Base interactions energy: -472.635 where: short stacking energy: -213.740 Base-Backbone interact. energy: -0.330 local terms energy: -235.060342 where: bonds (distance) C4'-P energy: -43.979 bonds (distance) P-C4' energy: -44.997 flat angles C4'-P-C4' energy: -50.193 flat angles P-C4'-P energy: -28.410 tors. eta vs tors. theta energy: -67.481 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: 4, replica: 9 ===================================== Write number: 152 Temperature: 1.050000 Total energy: -670.227123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.227123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.227123 (E_RNA) where: Base-Base interactions energy: -442.050 where: short stacking energy: -195.534 Base-Backbone interact. energy: 2.191 local terms energy: -230.368350 where: bonds (distance) C4'-P energy: -45.355 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -48.948 flat angles P-C4'-P energy: -35.065 tors. eta vs tors. theta energy: -56.903 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: 4 ===================================== Write number: 152 Temperature: 1.100000 Total energy: -629.570846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.570846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.570846 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -193.417 Base-Backbone interact. energy: 0.161 local terms energy: -210.784756 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -41.779 flat angles C4'-P-C4' energy: -43.128 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -58.856 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: 1 ===================================== Write number: 152 Temperature: 1.150000 Total energy: -530.503902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.503902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.503902 (E_RNA) where: Base-Base interactions energy: -343.512 where: short stacking energy: -170.318 Base-Backbone interact. energy: -1.192 local terms energy: -185.799916 where: bonds (distance) C4'-P energy: -37.818 bonds (distance) P-C4' energy: -34.527 flat angles C4'-P-C4' energy: -45.969 flat angles P-C4'-P energy: -23.929 tors. eta vs tors. theta energy: -43.557 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 3 ===================================== Write number: 152 Temperature: 1.200000 Total energy: -568.261087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.261087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.261087 (E_RNA) where: Base-Base interactions energy: -376.231 where: short stacking energy: -156.811 Base-Backbone interact. energy: 0.808 local terms energy: -192.837243 where: bonds (distance) C4'-P energy: -42.693 bonds (distance) P-C4' energy: -37.205 flat angles C4'-P-C4' energy: -41.910 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -45.670 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: 8, replica: 5 ===================================== Write number: 152 Temperature: 1.250000 Total energy: -373.060895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.060895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.060895 (E_RNA) where: Base-Base interactions energy: -213.541 where: short stacking energy: -98.167 Base-Backbone interact. energy: -0.428 local terms energy: -159.092232 where: bonds (distance) C4'-P energy: -43.335 bonds (distance) P-C4' energy: -38.773 flat angles C4'-P-C4' energy: -34.362 flat angles P-C4'-P energy: -26.281 tors. eta vs tors. theta energy: -16.342 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: 6 ===================================== Write number: 152 Temperature: 1.300000 Total energy: -385.331249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.331249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.331249 (E_RNA) where: Base-Base interactions energy: -223.787 where: short stacking energy: -114.393 Base-Backbone interact. energy: -0.714 local terms energy: -160.829890 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -41.285 flat angles C4'-P-C4' energy: -40.233 flat angles P-C4'-P energy: -24.562 tors. eta vs tors. theta energy: -17.015 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: 10, replica: 2 ===================================== Write number: 152 Temperature: 1.350000 Total energy: -232.902585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.902585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.902585 (E_RNA) where: Base-Base interactions energy: -106.766 where: short stacking energy: -66.449 Base-Backbone interact. energy: -0.490 local terms energy: -125.645889 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -33.165 flat angles C4'-P-C4' energy: -30.573 flat angles P-C4'-P energy: -17.385 tors. eta vs tors. theta energy: -10.495 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: 10 ===================================== Write number: 153 Temperature: 0.900000 Total energy: -774.285972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.285972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.285972 (E_RNA) where: Base-Base interactions energy: -524.755 where: short stacking energy: -226.177 Base-Backbone interact. energy: -1.584 local terms energy: -247.946943 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -46.360 flat angles C4'-P-C4' energy: -54.618 flat angles P-C4'-P energy: -34.108 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: 2, replica: 8 ===================================== Write number: 153 Temperature: 0.950000 Total energy: -752.612240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.612240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.612240 (E_RNA) where: Base-Base interactions energy: -506.277 where: short stacking energy: -220.161 Base-Backbone interact. energy: 0.305 local terms energy: -246.639480 where: bonds (distance) C4'-P energy: -48.071 bonds (distance) P-C4' energy: -39.601 flat angles C4'-P-C4' energy: -54.614 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -70.478 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: 7 ===================================== Write number: 153 Temperature: 1.000000 Total energy: -699.526370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.526370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.526370 (E_RNA) where: Base-Base interactions energy: -474.864 where: short stacking energy: -211.225 Base-Backbone interact. energy: -0.437 local terms energy: -224.224752 where: bonds (distance) C4'-P energy: -35.327 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -49.169 flat angles P-C4'-P energy: -32.007 tors. eta vs tors. theta energy: -66.841 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: 4, replica: 9 ===================================== Write number: 153 Temperature: 1.050000 Total energy: -679.211470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.211470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.211470 (E_RNA) where: Base-Base interactions energy: -456.880 where: short stacking energy: -202.653 Base-Backbone interact. energy: -0.539 local terms energy: -221.792585 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -45.156 flat angles C4'-P-C4' energy: -45.980 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -53.871 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: 5, replica: 4 ===================================== Write number: 153 Temperature: 1.100000 Total energy: -641.149391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.149391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.149391 (E_RNA) where: Base-Base interactions energy: -420.892 where: short stacking energy: -196.898 Base-Backbone interact. energy: -0.634 local terms energy: -219.622681 where: bonds (distance) C4'-P energy: -41.973 bonds (distance) P-C4' energy: -43.516 flat angles C4'-P-C4' energy: -48.989 flat angles P-C4'-P energy: -30.396 tors. eta vs tors. theta energy: -54.749 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 153 Temperature: 1.150000 Total energy: -575.118413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.118413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.118413 (E_RNA) where: Base-Base interactions energy: -376.254 where: short stacking energy: -176.491 Base-Backbone interact. energy: -0.129 local terms energy: -198.734906 where: bonds (distance) C4'-P energy: -28.004 bonds (distance) P-C4' energy: -43.303 flat angles C4'-P-C4' energy: -42.726 flat angles P-C4'-P energy: -26.389 tors. eta vs tors. theta energy: -58.313 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: 7, replica: 1 ===================================== Write number: 153 Temperature: 1.200000 Total energy: -504.537777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.537777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.537777 (E_RNA) where: Base-Base interactions energy: -318.660 where: short stacking energy: -156.322 Base-Backbone interact. energy: -1.574 local terms energy: -184.303947 where: bonds (distance) C4'-P energy: -35.831 bonds (distance) P-C4' energy: -42.241 flat angles C4'-P-C4' energy: -44.095 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -39.211 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: 6 ===================================== Write number: 153 Temperature: 1.250000 Total energy: -392.058431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.058431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.058431 (E_RNA) where: Base-Base interactions energy: -240.111 where: short stacking energy: -118.643 Base-Backbone interact. energy: 0.355 local terms energy: -152.303126 where: bonds (distance) C4'-P energy: -38.585 bonds (distance) P-C4' energy: -41.551 flat angles C4'-P-C4' energy: -25.906 flat angles P-C4'-P energy: -20.190 tors. eta vs tors. theta energy: -26.071 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: 9, replica: 5 ===================================== Write number: 153 Temperature: 1.300000 Total energy: -360.170176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.170176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.170176 (E_RNA) where: Base-Base interactions energy: -218.123 where: short stacking energy: -105.124 Base-Backbone interact. energy: 0.089 local terms energy: -142.136083 where: bonds (distance) C4'-P energy: -34.601 bonds (distance) P-C4' energy: -24.054 flat angles C4'-P-C4' energy: -38.555 flat angles P-C4'-P energy: -23.111 tors. eta vs tors. theta energy: -21.816 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: 10, replica: 2 ===================================== Write number: 153 Temperature: 1.350000 Total energy: -214.543044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.543044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.543044 (E_RNA) where: Base-Base interactions energy: -83.664 where: short stacking energy: -70.499 Base-Backbone interact. energy: 0.695 local terms energy: -131.574063 where: bonds (distance) C4'-P energy: -42.696 bonds (distance) P-C4' energy: -37.577 flat angles C4'-P-C4' energy: -35.385 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: 2.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 154 Temperature: 0.900000 Total energy: -769.309550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.309550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.309550 (E_RNA) where: Base-Base interactions energy: -539.863 where: short stacking energy: -229.642 Base-Backbone interact. energy: -1.112 local terms energy: -228.334362 where: bonds (distance) C4'-P energy: -53.097 bonds (distance) P-C4' energy: -37.339 flat angles C4'-P-C4' energy: -47.211 flat angles P-C4'-P energy: -30.251 tors. eta vs tors. theta energy: -60.436 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: 8 ===================================== Write number: 154 Temperature: 0.950000 Total energy: -754.078874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.078874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.078874 (E_RNA) where: Base-Base interactions energy: -510.154 where: short stacking energy: -216.037 Base-Backbone interact. energy: -1.353 local terms energy: -242.572341 where: bonds (distance) C4'-P energy: -45.442 bonds (distance) P-C4' energy: -50.813 flat angles C4'-P-C4' energy: -54.837 flat angles P-C4'-P energy: -28.164 tors. eta vs tors. theta energy: -63.316 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: 3, replica: 7 ===================================== Write number: 154 Temperature: 1.000000 Total energy: -712.177963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.177963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.177963 (E_RNA) where: Base-Base interactions energy: -482.679 where: short stacking energy: -222.022 Base-Backbone interact. energy: -1.339 local terms energy: -228.159365 where: bonds (distance) C4'-P energy: -34.394 bonds (distance) P-C4' energy: -51.633 flat angles C4'-P-C4' energy: -45.152 flat angles P-C4'-P energy: -31.550 tors. eta vs tors. theta energy: -65.430 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 154 Temperature: 1.050000 Total energy: -670.150677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.150677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.150677 (E_RNA) where: Base-Base interactions energy: -448.763 where: short stacking energy: -199.548 Base-Backbone interact. energy: -0.509 local terms energy: -220.878910 where: bonds (distance) C4'-P energy: -37.153 bonds (distance) P-C4' energy: -46.610 flat angles C4'-P-C4' energy: -50.495 flat angles P-C4'-P energy: -35.695 tors. eta vs tors. theta energy: -50.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 154 Temperature: 1.100000 Total energy: -599.173275 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.173275 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.173275 (E_RNA) where: Base-Base interactions energy: -390.115 where: short stacking energy: -171.594 Base-Backbone interact. energy: -0.168 local terms energy: -208.889946 where: bonds (distance) C4'-P energy: -42.001 bonds (distance) P-C4' energy: -47.094 flat angles C4'-P-C4' energy: -48.190 flat angles P-C4'-P energy: -23.713 tors. eta vs tors. theta energy: -47.892 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: 154 Temperature: 1.150000 Total energy: -607.382442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.382442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.382442 (E_RNA) where: Base-Base interactions energy: -402.587 where: short stacking energy: -179.979 Base-Backbone interact. energy: -0.575 local terms energy: -204.221183 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -41.858 flat angles C4'-P-C4' energy: -49.229 flat angles P-C4'-P energy: -24.294 tors. eta vs tors. theta energy: -47.475 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: 7, replica: 1 ===================================== Write number: 154 Temperature: 1.200000 Total energy: -487.363025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.363025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.363025 (E_RNA) where: Base-Base interactions energy: -295.388 where: short stacking energy: -140.414 Base-Backbone interact. energy: -0.414 local terms energy: -191.561462 where: bonds (distance) C4'-P energy: -43.179 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -24.271 tors. eta vs tors. theta energy: -34.533 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: 8, replica: 6 ===================================== Write number: 154 Temperature: 1.250000 Total energy: -405.194388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.194388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.194388 (E_RNA) where: Base-Base interactions energy: -234.653 where: short stacking energy: -119.655 Base-Backbone interact. energy: -0.870 local terms energy: -169.671759 where: bonds (distance) C4'-P energy: -34.048 bonds (distance) P-C4' energy: -39.425 flat angles C4'-P-C4' energy: -44.565 flat angles P-C4'-P energy: -23.772 tors. eta vs tors. theta energy: -27.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 154 Temperature: 1.300000 Total energy: -359.869136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.869136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.869136 (E_RNA) where: Base-Base interactions energy: -193.291 where: short stacking energy: -105.424 Base-Backbone interact. energy: -1.471 local terms energy: -165.107469 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -40.344 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -15.350 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: 2 ===================================== Write number: 154 Temperature: 1.350000 Total energy: -206.878181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.878181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.878181 (E_RNA) where: Base-Base interactions energy: -69.479 where: short stacking energy: -60.892 Base-Backbone interact. energy: 0.465 local terms energy: -137.864619 where: bonds (distance) C4'-P energy: -29.939 bonds (distance) P-C4' energy: -42.275 flat angles C4'-P-C4' energy: -30.042 flat angles P-C4'-P energy: -30.053 tors. eta vs tors. theta energy: -5.556 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: 10 ===================================== Write number: 155 Temperature: 0.900000 Total energy: -771.251105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.251105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.251105 (E_RNA) where: Base-Base interactions energy: -517.599 where: short stacking energy: -222.658 Base-Backbone interact. energy: -0.733 local terms energy: -252.918479 where: bonds (distance) C4'-P energy: -49.298 bonds (distance) P-C4' energy: -51.871 flat angles C4'-P-C4' energy: -47.097 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -66.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 155 Temperature: 0.950000 Total energy: -747.343785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.343785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.343785 (E_RNA) where: Base-Base interactions energy: -504.275 where: short stacking energy: -232.543 Base-Backbone interact. energy: -0.210 local terms energy: -242.858959 where: bonds (distance) C4'-P energy: -45.382 bonds (distance) P-C4' energy: -33.037 flat angles C4'-P-C4' energy: -53.988 flat angles P-C4'-P energy: -41.834 tors. eta vs tors. theta energy: -68.618 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: 3, replica: 7 ===================================== Write number: 155 Temperature: 1.000000 Total energy: -710.658747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.658747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.658747 (E_RNA) where: Base-Base interactions energy: -479.921 where: short stacking energy: -212.480 Base-Backbone interact. energy: -0.772 local terms energy: -229.966306 where: bonds (distance) C4'-P energy: -47.307 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -27.429 tors. eta vs tors. theta energy: -60.744 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: 4, replica: 9 ===================================== Write number: 155 Temperature: 1.050000 Total energy: -657.539004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.539004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.539004 (E_RNA) where: Base-Base interactions energy: -437.349 where: short stacking energy: -174.909 Base-Backbone interact. energy: -1.631 local terms energy: -218.559004 where: bonds (distance) C4'-P energy: -42.940 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -48.335 flat angles P-C4'-P energy: -30.581 tors. eta vs tors. theta energy: -50.394 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: 5, replica: 3 ===================================== Write number: 155 Temperature: 1.100000 Total energy: -629.908537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.908537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.908537 (E_RNA) where: Base-Base interactions energy: -409.495 where: short stacking energy: -196.528 Base-Backbone interact. energy: -0.502 local terms energy: -219.911813 where: bonds (distance) C4'-P energy: -37.970 bonds (distance) P-C4' energy: -50.779 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -26.703 tors. eta vs tors. theta energy: -56.799 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 155 Temperature: 1.150000 Total energy: -613.494075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.494075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.494075 (E_RNA) where: Base-Base interactions energy: -399.326 where: short stacking energy: -165.608 Base-Backbone interact. energy: -0.713 local terms energy: -213.455539 where: bonds (distance) C4'-P energy: -45.984 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -44.747 flat angles P-C4'-P energy: -34.667 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 155 Temperature: 1.200000 Total energy: -492.855247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.855247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.855247 (E_RNA) where: Base-Base interactions energy: -318.045 where: short stacking energy: -151.150 Base-Backbone interact. energy: -0.463 local terms energy: -174.347589 where: bonds (distance) C4'-P energy: -36.512 bonds (distance) P-C4' energy: -34.834 flat angles C4'-P-C4' energy: -35.269 flat angles P-C4'-P energy: -30.639 tors. eta vs tors. theta energy: -37.094 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: 5 ===================================== Write number: 155 Temperature: 1.250000 Total energy: -358.642814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.642814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.642814 (E_RNA) where: Base-Base interactions energy: -187.901 where: short stacking energy: -103.616 Base-Backbone interact. energy: 0.852 local terms energy: -171.593574 where: bonds (distance) C4'-P energy: -42.591 bonds (distance) P-C4' energy: -41.342 flat angles C4'-P-C4' energy: -41.232 flat angles P-C4'-P energy: -35.391 tors. eta vs tors. theta energy: -11.037 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: 9, replica: 6 ===================================== Write number: 155 Temperature: 1.300000 Total energy: -366.513825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.513825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.513825 (E_RNA) where: Base-Base interactions energy: -213.457 where: short stacking energy: -118.243 Base-Backbone interact. energy: 1.211 local terms energy: -154.267412 where: bonds (distance) C4'-P energy: -41.980 bonds (distance) P-C4' energy: -33.308 flat angles C4'-P-C4' energy: -40.662 flat angles P-C4'-P energy: -20.314 tors. eta vs tors. theta energy: -18.004 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: 2 ===================================== Write number: 155 Temperature: 1.350000 Total energy: -199.515256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.515256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.515256 (E_RNA) where: Base-Base interactions energy: -67.583 where: short stacking energy: -66.501 Base-Backbone interact. energy: -0.932 local terms energy: -131.000033 where: bonds (distance) C4'-P energy: -40.141 bonds (distance) P-C4' energy: -41.987 flat angles C4'-P-C4' energy: -31.965 flat angles P-C4'-P energy: -29.240 tors. eta vs tors. theta energy: 12.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 156 Temperature: 0.900000 Total energy: -790.584935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.584935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.584935 (E_RNA) where: Base-Base interactions energy: -542.706 where: short stacking energy: -250.149 Base-Backbone interact. energy: -0.973 local terms energy: -246.906062 where: bonds (distance) C4'-P energy: -44.409 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -49.963 flat angles P-C4'-P energy: -38.049 tors. eta vs tors. theta energy: -71.397 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: 2, replica: 10 ===================================== Write number: 156 Temperature: 0.950000 Total energy: -740.840424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.840424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.840424 (E_RNA) where: Base-Base interactions energy: -504.403 where: short stacking energy: -226.409 Base-Backbone interact. energy: -1.240 local terms energy: -235.197447 where: bonds (distance) C4'-P energy: -43.732 bonds (distance) P-C4' energy: -43.882 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -31.136 tors. eta vs tors. theta energy: -72.388 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: 3, replica: 7 ===================================== Write number: 156 Temperature: 1.000000 Total energy: -705.031900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.031900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.031900 (E_RNA) where: Base-Base interactions energy: -458.733 where: short stacking energy: -207.156 Base-Backbone interact. energy: -0.138 local terms energy: -246.161007 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -48.598 flat angles C4'-P-C4' energy: -55.934 flat angles P-C4'-P energy: -33.691 tors. eta vs tors. theta energy: -65.183 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: 156 Temperature: 1.050000 Total energy: -685.307788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.307788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.307788 (E_RNA) where: Base-Base interactions energy: -463.634 where: short stacking energy: -211.801 Base-Backbone interact. energy: -0.333 local terms energy: -221.340366 where: bonds (distance) C4'-P energy: -38.211 bonds (distance) P-C4' energy: -44.413 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -57.417 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: 156 Temperature: 1.100000 Total energy: -616.083783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.083783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.083783 (E_RNA) where: Base-Base interactions energy: -404.542 where: short stacking energy: -202.161 Base-Backbone interact. energy: -0.116 local terms energy: -211.425246 where: bonds (distance) C4'-P energy: -34.287 bonds (distance) P-C4' energy: -42.226 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -26.522 tors. eta vs tors. theta energy: -56.744 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: 6, replica: 4 ===================================== Write number: 156 Temperature: 1.150000 Total energy: -597.771090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.771090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.771090 (E_RNA) where: Base-Base interactions energy: -393.946 where: short stacking energy: -189.081 Base-Backbone interact. energy: 0.376 local terms energy: -204.200292 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -32.066 flat angles C4'-P-C4' energy: -41.423 flat angles P-C4'-P energy: -30.628 tors. eta vs tors. theta energy: -64.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 156 Temperature: 1.200000 Total energy: -464.498851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.498851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.498851 (E_RNA) where: Base-Base interactions energy: -290.023 where: short stacking energy: -117.179 Base-Backbone interact. energy: -1.010 local terms energy: -173.465257 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -41.477 flat angles C4'-P-C4' energy: -40.546 flat angles P-C4'-P energy: -22.998 tors. eta vs tors. theta energy: -27.212 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: 8, replica: 5 ===================================== Write number: 156 Temperature: 1.250000 Total energy: -352.735516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.735516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.735516 (E_RNA) where: Base-Base interactions energy: -206.440 where: short stacking energy: -105.310 Base-Backbone interact. energy: 1.003 local terms energy: -147.299437 where: bonds (distance) C4'-P energy: -37.262 bonds (distance) P-C4' energy: -40.344 flat angles C4'-P-C4' energy: -32.793 flat angles P-C4'-P energy: -18.598 tors. eta vs tors. theta energy: -18.303 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: 9, replica: 6 ===================================== Write number: 156 Temperature: 1.300000 Total energy: -352.574949 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.574949 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.574949 (E_RNA) where: Base-Base interactions energy: -197.210 where: short stacking energy: -109.085 Base-Backbone interact. energy: -0.518 local terms energy: -154.846577 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -41.092 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -19.451 tors. eta vs tors. theta energy: -18.483 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: 10, replica: 2 ===================================== Write number: 156 Temperature: 1.350000 Total energy: -206.355854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.355854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.355854 (E_RNA) where: Base-Base interactions energy: -100.818 where: short stacking energy: -80.664 Base-Backbone interact. energy: 3.373 local terms energy: -108.910276 where: bonds (distance) C4'-P energy: -39.360 bonds (distance) P-C4' energy: -32.450 flat angles C4'-P-C4' energy: -27.288 flat angles P-C4'-P energy: -10.591 tors. eta vs tors. theta energy: 0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 157 Temperature: 0.900000 Total energy: -783.787828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.787828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.787828 (E_RNA) where: Base-Base interactions energy: -540.565 where: short stacking energy: -246.230 Base-Backbone interact. energy: -0.325 local terms energy: -242.897203 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -46.451 flat angles C4'-P-C4' energy: -49.347 flat angles P-C4'-P energy: -33.960 tors. eta vs tors. theta energy: -74.010 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: 2, replica: 10 ===================================== Write number: 157 Temperature: 0.950000 Total energy: -760.641499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.641499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.641499 (E_RNA) where: Base-Base interactions energy: -507.932 where: short stacking energy: -211.472 Base-Backbone interact. energy: -1.461 local terms energy: -251.249006 where: bonds (distance) C4'-P energy: -48.076 bonds (distance) P-C4' energy: -46.026 flat angles C4'-P-C4' energy: -53.309 flat angles P-C4'-P energy: -35.863 tors. eta vs tors. theta energy: -67.974 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: 3, replica: 7 ===================================== Write number: 157 Temperature: 1.000000 Total energy: -707.022912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.022912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.022912 (E_RNA) where: Base-Base interactions energy: -469.765 where: short stacking energy: -207.173 Base-Backbone interact. energy: -0.680 local terms energy: -236.578079 where: bonds (distance) C4'-P energy: -45.306 bonds (distance) P-C4' energy: -42.021 flat angles C4'-P-C4' energy: -51.215 flat angles P-C4'-P energy: -34.426 tors. eta vs tors. theta energy: -63.610 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: 4, replica: 9 ===================================== Write number: 157 Temperature: 1.050000 Total energy: -666.099516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.099516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.099516 (E_RNA) where: Base-Base interactions energy: -450.154 where: short stacking energy: -193.404 Base-Backbone interact. energy: 1.157 local terms energy: -217.101846 where: bonds (distance) C4'-P energy: -31.688 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -48.614 flat angles P-C4'-P energy: -38.553 tors. eta vs tors. theta energy: -54.619 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: 5, replica: 3 ===================================== Write number: 157 Temperature: 1.100000 Total energy: -610.115254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.115254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.115254 (E_RNA) where: Base-Base interactions energy: -408.902 where: short stacking energy: -167.959 Base-Backbone interact. energy: -0.193 local terms energy: -201.020860 where: bonds (distance) C4'-P energy: -45.015 bonds (distance) P-C4' energy: -35.167 flat angles C4'-P-C4' energy: -43.338 flat angles P-C4'-P energy: -27.015 tors. eta vs tors. theta energy: -50.486 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: 6, replica: 4 ===================================== Write number: 157 Temperature: 1.150000 Total energy: -611.417372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.417372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.417372 (E_RNA) where: Base-Base interactions energy: -412.992 where: short stacking energy: -198.617 Base-Backbone interact. energy: 0.522 local terms energy: -198.947887 where: bonds (distance) C4'-P energy: -33.959 bonds (distance) P-C4' energy: -47.553 flat angles C4'-P-C4' energy: -45.405 flat angles P-C4'-P energy: -23.678 tors. eta vs tors. theta energy: -48.353 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: 1 ===================================== Write number: 157 Temperature: 1.200000 Total energy: -453.282097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.282097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.282097 (E_RNA) where: Base-Base interactions energy: -274.972 where: short stacking energy: -143.182 Base-Backbone interact. energy: -0.261 local terms energy: -178.048985 where: bonds (distance) C4'-P energy: -30.168 bonds (distance) P-C4' energy: -51.490 flat angles C4'-P-C4' energy: -42.822 flat angles P-C4'-P energy: -23.392 tors. eta vs tors. theta energy: -30.178 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: 8, replica: 5 ===================================== Write number: 157 Temperature: 1.250000 Total energy: -359.780061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.780061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.780061 (E_RNA) where: Base-Base interactions energy: -205.829 where: short stacking energy: -111.676 Base-Backbone interact. energy: 0.178 local terms energy: -154.129689 where: bonds (distance) C4'-P energy: -31.783 bonds (distance) P-C4' energy: -44.420 flat angles C4'-P-C4' energy: -40.761 flat angles P-C4'-P energy: -19.620 tors. eta vs tors. theta energy: -17.546 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: 6 ===================================== Write number: 157 Temperature: 1.300000 Total energy: -368.465868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.465868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.465868 (E_RNA) where: Base-Base interactions energy: -231.286 where: short stacking energy: -84.815 Base-Backbone interact. energy: -1.501 local terms energy: -135.678360 where: bonds (distance) C4'-P energy: -34.485 bonds (distance) P-C4' energy: -32.201 flat angles C4'-P-C4' energy: -36.550 flat angles P-C4'-P energy: -20.307 tors. eta vs tors. theta energy: -12.135 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: 10, replica: 2 ===================================== Write number: 157 Temperature: 1.350000 Total energy: -238.292921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.292921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.292921 (E_RNA) where: Base-Base interactions energy: -100.132 where: short stacking energy: -59.872 Base-Backbone interact. energy: 0.120 local terms energy: -138.281285 where: bonds (distance) C4'-P energy: -41.974 bonds (distance) P-C4' energy: -46.364 flat angles C4'-P-C4' energy: -38.186 flat angles P-C4'-P energy: -19.104 tors. eta vs tors. theta energy: 7.347 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: 8 ===================================== Write number: 158 Temperature: 0.900000 Total energy: -776.849098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.849098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.849098 (E_RNA) where: Base-Base interactions energy: -535.219 where: short stacking energy: -233.358 Base-Backbone interact. energy: -0.457 local terms energy: -241.172432 where: bonds (distance) C4'-P energy: -43.773 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -46.219 flat angles P-C4'-P energy: -33.554 tors. eta vs tors. theta energy: -71.524 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: 2, replica: 10 ===================================== Write number: 158 Temperature: 0.950000 Total energy: -758.977413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.977413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.977413 (E_RNA) where: Base-Base interactions energy: -508.998 where: short stacking energy: -230.285 Base-Backbone interact. energy: -0.814 local terms energy: -249.165051 where: bonds (distance) C4'-P energy: -46.761 bonds (distance) P-C4' energy: -39.116 flat angles C4'-P-C4' energy: -52.324 flat angles P-C4'-P energy: -40.227 tors. eta vs tors. theta energy: -70.738 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: 3, replica: 9 ===================================== Write number: 158 Temperature: 1.000000 Total energy: -654.023185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.023185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.023185 (E_RNA) where: Base-Base interactions energy: -441.811 where: short stacking energy: -196.978 Base-Backbone interact. energy: -0.847 local terms energy: -211.365483 where: bonds (distance) C4'-P energy: -49.716 bonds (distance) P-C4' energy: -46.877 flat angles C4'-P-C4' energy: -40.355 flat angles P-C4'-P energy: -31.997 tors. eta vs tors. theta energy: -42.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 158 Temperature: 1.050000 Total energy: -684.461367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.461367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.461367 (E_RNA) where: Base-Base interactions energy: -455.571 where: short stacking energy: -205.239 Base-Backbone interact. energy: 0.112 local terms energy: -229.002561 where: bonds (distance) C4'-P energy: -50.482 bonds (distance) P-C4' energy: -34.171 flat angles C4'-P-C4' energy: -50.988 flat angles P-C4'-P energy: -33.541 tors. eta vs tors. theta energy: -59.820 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 158 Temperature: 1.100000 Total energy: -623.292298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.292298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.292298 (E_RNA) where: Base-Base interactions energy: -419.977 where: short stacking energy: -185.449 Base-Backbone interact. energy: -0.325 local terms energy: -202.989901 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -27.887 tors. eta vs tors. theta energy: -50.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 158 Temperature: 1.150000 Total energy: -570.584286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.584286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.584286 (E_RNA) where: Base-Base interactions energy: -357.475 where: short stacking energy: -160.237 Base-Backbone interact. energy: -0.580 local terms energy: -212.529181 where: bonds (distance) C4'-P energy: -38.205 bonds (distance) P-C4' energy: -48.740 flat angles C4'-P-C4' energy: -50.823 flat angles P-C4'-P energy: -30.032 tors. eta vs tors. theta energy: -44.730 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: 7, replica: 1 ===================================== Write number: 158 Temperature: 1.200000 Total energy: -399.177381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.177381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.177381 (E_RNA) where: Base-Base interactions energy: -233.199 where: short stacking energy: -116.951 Base-Backbone interact. energy: -0.279 local terms energy: -165.699549 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -33.226 flat angles P-C4'-P energy: -23.584 tors. eta vs tors. theta energy: -24.046 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 158 Temperature: 1.250000 Total energy: -306.342826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.342826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.342826 (E_RNA) where: Base-Base interactions energy: -172.062 where: short stacking energy: -105.587 Base-Backbone interact. energy: 1.210 local terms energy: -135.490734 where: bonds (distance) C4'-P energy: -33.073 bonds (distance) P-C4' energy: -40.847 flat angles C4'-P-C4' energy: -29.006 flat angles P-C4'-P energy: -22.625 tors. eta vs tors. theta energy: -9.939 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 6 ===================================== Write number: 158 Temperature: 1.300000 Total energy: -364.443998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.443998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.443998 (E_RNA) where: Base-Base interactions energy: -220.382 where: short stacking energy: -104.863 Base-Backbone interact. energy: -0.597 local terms energy: -143.464682 where: bonds (distance) C4'-P energy: -24.227 bonds (distance) P-C4' energy: -42.494 flat angles C4'-P-C4' energy: -42.353 flat angles P-C4'-P energy: -19.744 tors. eta vs tors. theta energy: -14.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 158 Temperature: 1.350000 Total energy: -233.055231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.055231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.055231 (E_RNA) where: Base-Base interactions energy: -80.771 where: short stacking energy: -52.843 Base-Backbone interact. energy: 0.385 local terms energy: -152.668320 where: bonds (distance) C4'-P energy: -44.125 bonds (distance) P-C4' energy: -41.179 flat angles C4'-P-C4' energy: -36.300 flat angles P-C4'-P energy: -24.625 tors. eta vs tors. theta energy: -6.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 159 Temperature: 0.900000 Total energy: -784.086487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.086487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.086487 (E_RNA) where: Base-Base interactions energy: -537.421 where: short stacking energy: -236.147 Base-Backbone interact. energy: -0.585 local terms energy: -246.080390 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -49.228 flat angles C4'-P-C4' energy: -49.891 flat angles P-C4'-P energy: -39.726 tors. eta vs tors. theta energy: -67.616 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: 10 ===================================== Write number: 159 Temperature: 0.950000 Total energy: -759.194529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.194529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.194529 (E_RNA) where: Base-Base interactions energy: -529.335 where: short stacking energy: -215.153 Base-Backbone interact. energy: 0.745 local terms energy: -230.604013 where: bonds (distance) C4'-P energy: -39.558 bonds (distance) P-C4' energy: -48.977 flat angles C4'-P-C4' energy: -46.433 flat angles P-C4'-P energy: -29.515 tors. eta vs tors. theta energy: -66.120 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: 9 ===================================== Write number: 159 Temperature: 1.000000 Total energy: -678.552955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.552955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.552955 (E_RNA) where: Base-Base interactions energy: -458.523 where: short stacking energy: -202.057 Base-Backbone interact. energy: -1.354 local terms energy: -218.676316 where: bonds (distance) C4'-P energy: -36.678 bonds (distance) P-C4' energy: -43.971 flat angles C4'-P-C4' energy: -49.980 flat angles P-C4'-P energy: -29.297 tors. eta vs tors. theta energy: -58.750 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: 4, replica: 3 ===================================== Write number: 159 Temperature: 1.050000 Total energy: -622.349304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.349304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.349304 (E_RNA) where: Base-Base interactions energy: -413.517 where: short stacking energy: -189.207 Base-Backbone interact. energy: -0.492 local terms energy: -208.340183 where: bonds (distance) C4'-P energy: -45.125 bonds (distance) P-C4' energy: -40.859 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -27.695 tors. eta vs tors. theta energy: -56.526 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: 7 ===================================== Write number: 159 Temperature: 1.100000 Total energy: -668.963119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.963119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.963119 (E_RNA) where: Base-Base interactions energy: -469.594 where: short stacking energy: -202.031 Base-Backbone interact. energy: 0.371 local terms energy: -199.740055 where: bonds (distance) C4'-P energy: -36.855 bonds (distance) P-C4' energy: -25.884 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -21.051 tors. eta vs tors. theta energy: -64.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 159 Temperature: 1.150000 Total energy: -584.540249 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.540249 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.540249 (E_RNA) where: Base-Base interactions energy: -374.130 where: short stacking energy: -167.662 Base-Backbone interact. energy: -1.801 local terms energy: -208.609245 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -43.191 flat angles C4'-P-C4' energy: -51.740 flat angles P-C4'-P energy: -20.840 tors. eta vs tors. theta energy: -49.206 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: 1 ===================================== Write number: 159 Temperature: 1.200000 Total energy: -395.984037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.984037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.984037 (E_RNA) where: Base-Base interactions energy: -220.969 where: short stacking energy: -119.123 Base-Backbone interact. energy: -0.377 local terms energy: -174.637751 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -44.279 flat angles C4'-P-C4' energy: -31.560 flat angles P-C4'-P energy: -28.101 tors. eta vs tors. theta energy: -28.402 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: 8, replica: 6 ===================================== Write number: 159 Temperature: 1.250000 Total energy: -398.466984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.466984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.466984 (E_RNA) where: Base-Base interactions energy: -226.499 where: short stacking energy: -111.797 Base-Backbone interact. energy: -0.978 local terms energy: -170.989870 where: bonds (distance) C4'-P energy: -43.547 bonds (distance) P-C4' energy: -43.383 flat angles C4'-P-C4' energy: -33.304 flat angles P-C4'-P energy: -29.304 tors. eta vs tors. theta energy: -21.452 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: 159 Temperature: 1.300000 Total energy: -294.776592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.776592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.776592 (E_RNA) where: Base-Base interactions energy: -136.282 where: short stacking energy: -92.388 Base-Backbone interact. energy: -0.699 local terms energy: -157.795809 where: bonds (distance) C4'-P energy: -36.268 bonds (distance) P-C4' energy: -43.305 flat angles C4'-P-C4' energy: -33.331 flat angles P-C4'-P energy: -29.089 tors. eta vs tors. theta energy: -15.802 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: 10, replica: 2 ===================================== Write number: 159 Temperature: 1.350000 Total energy: -192.971167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.971167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.971167 (E_RNA) where: Base-Base interactions energy: -97.012 where: short stacking energy: -79.868 Base-Backbone interact. energy: -0.629 local terms energy: -95.329663 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -24.844 flat angles C4'-P-C4' energy: -17.758 flat angles P-C4'-P energy: -16.413 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: 8 ===================================== Write number: 160 Temperature: 0.900000 Total energy: -771.837996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.837996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.837996 (E_RNA) where: Base-Base interactions energy: -532.843 where: short stacking energy: -228.038 Base-Backbone interact. energy: 2.160 local terms energy: -241.155226 where: bonds (distance) C4'-P energy: -39.689 bonds (distance) P-C4' energy: -46.559 flat angles C4'-P-C4' energy: -44.659 flat angles P-C4'-P energy: -38.926 tors. eta vs tors. theta energy: -71.322 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: 10 ===================================== Write number: 160 Temperature: 0.950000 Total energy: -761.662745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.662745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.662745 (E_RNA) where: Base-Base interactions energy: -510.578 where: short stacking energy: -221.099 Base-Backbone interact. energy: -2.039 local terms energy: -249.045614 where: bonds (distance) C4'-P energy: -45.609 bonds (distance) P-C4' energy: -47.556 flat angles C4'-P-C4' energy: -55.463 flat angles P-C4'-P energy: -35.434 tors. eta vs tors. theta energy: -64.984 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: 9 ===================================== Write number: 160 Temperature: 1.000000 Total energy: -677.683853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.683853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.683853 (E_RNA) where: Base-Base interactions energy: -455.599 where: short stacking energy: -201.512 Base-Backbone interact. energy: -0.822 local terms energy: -221.262970 where: bonds (distance) C4'-P energy: -45.213 bonds (distance) P-C4' energy: -43.261 flat angles C4'-P-C4' energy: -45.672 flat angles P-C4'-P energy: -34.114 tors. eta vs tors. theta energy: -53.003 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: 4, replica: 3 ===================================== Write number: 160 Temperature: 1.050000 Total energy: -639.554513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.554513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.554513 (E_RNA) where: Base-Base interactions energy: -411.267 where: short stacking energy: -192.684 Base-Backbone interact. energy: -0.146 local terms energy: -228.141914 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -48.012 flat angles C4'-P-C4' energy: -45.124 flat angles P-C4'-P energy: -33.223 tors. eta vs tors. theta energy: -55.234 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: 5, replica: 7 ===================================== Write number: 160 Temperature: 1.100000 Total energy: -641.389316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.389316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.389316 (E_RNA) where: Base-Base interactions energy: -433.446 where: short stacking energy: -205.231 Base-Backbone interact. energy: -0.199 local terms energy: -207.744603 where: bonds (distance) C4'-P energy: -38.009 bonds (distance) P-C4' energy: -40.382 flat angles C4'-P-C4' energy: -45.600 flat angles P-C4'-P energy: -31.505 tors. eta vs tors. theta energy: -52.248 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: 6, replica: 4 ===================================== Write number: 160 Temperature: 1.150000 Total energy: -580.884350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.884350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.884350 (E_RNA) where: Base-Base interactions energy: -368.271 where: short stacking energy: -183.847 Base-Backbone interact. energy: -0.832 local terms energy: -211.781324 where: bonds (distance) C4'-P energy: -43.854 bonds (distance) P-C4' energy: -43.139 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -53.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 160 Temperature: 1.200000 Total energy: -420.371150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.371150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.371150 (E_RNA) where: Base-Base interactions energy: -234.038 where: short stacking energy: -127.969 Base-Backbone interact. energy: -0.536 local terms energy: -185.797213 where: bonds (distance) C4'-P energy: -45.535 bonds (distance) P-C4' energy: -46.306 flat angles C4'-P-C4' energy: -45.660 flat angles P-C4'-P energy: -25.125 tors. eta vs tors. theta energy: -23.171 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: 8, replica: 1 ===================================== Write number: 160 Temperature: 1.250000 Total energy: -403.665795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.665795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.665795 (E_RNA) where: Base-Base interactions energy: -243.502 where: short stacking energy: -115.524 Base-Backbone interact. energy: -0.267 local terms energy: -159.897692 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -31.164 flat angles P-C4'-P energy: -21.099 tors. eta vs tors. theta energy: -21.386 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: 160 Temperature: 1.300000 Total energy: -293.913111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.913111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.913111 (E_RNA) where: Base-Base interactions energy: -156.872 where: short stacking energy: -95.892 Base-Backbone interact. energy: -0.323 local terms energy: -136.718037 where: bonds (distance) C4'-P energy: -30.815 bonds (distance) P-C4' energy: -39.879 flat angles C4'-P-C4' energy: -28.055 flat angles P-C4'-P energy: -18.864 tors. eta vs tors. theta energy: -19.105 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: 10, replica: 2 ===================================== Write number: 160 Temperature: 1.350000 Total energy: -197.041412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.041412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.041412 (E_RNA) where: Base-Base interactions energy: -65.038 where: short stacking energy: -60.397 Base-Backbone interact. energy: 1.542 local terms energy: -133.545258 where: bonds (distance) C4'-P energy: -44.398 bonds (distance) P-C4' energy: -41.690 flat angles C4'-P-C4' energy: -29.510 flat angles P-C4'-P energy: -23.108 tors. eta vs tors. theta energy: 5.160 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: 1, replica: 8 ===================================== Write number: 161 Temperature: 0.900000 Total energy: -776.127220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.127220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.127220 (E_RNA) where: Base-Base interactions energy: -532.696 where: short stacking energy: -222.707 Base-Backbone interact. energy: -1.315 local terms energy: -242.116294 where: bonds (distance) C4'-P energy: -44.778 bonds (distance) P-C4' energy: -42.626 flat angles C4'-P-C4' energy: -50.018 flat angles P-C4'-P energy: -39.549 tors. eta vs tors. theta energy: -65.146 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: 2, replica: 9 ===================================== Write number: 161 Temperature: 0.950000 Total energy: -716.053201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.053201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.053201 (E_RNA) where: Base-Base interactions energy: -478.306 where: short stacking energy: -214.188 Base-Backbone interact. energy: -0.574 local terms energy: -237.173709 where: bonds (distance) C4'-P energy: -49.405 bonds (distance) P-C4' energy: -50.522 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -34.251 tors. eta vs tors. theta energy: -63.571 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: 3, replica: 10 ===================================== Write number: 161 Temperature: 1.000000 Total energy: -724.766686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.766686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.766686 (E_RNA) where: Base-Base interactions energy: -506.799 where: short stacking energy: -211.939 Base-Backbone interact. energy: 1.736 local terms energy: -219.703333 where: bonds (distance) C4'-P energy: -31.103 bonds (distance) P-C4' energy: -40.301 flat angles C4'-P-C4' energy: -47.449 flat angles P-C4'-P energy: -33.377 tors. eta vs tors. theta energy: -67.473 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: 4, replica: 7 ===================================== Write number: 161 Temperature: 1.050000 Total energy: -679.813507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.813507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.813507 (E_RNA) where: Base-Base interactions energy: -464.680 where: short stacking energy: -214.869 Base-Backbone interact. energy: -0.265 local terms energy: -214.868517 where: bonds (distance) C4'-P energy: -41.907 bonds (distance) P-C4' energy: -38.607 flat angles C4'-P-C4' energy: -45.597 flat angles P-C4'-P energy: -31.015 tors. eta vs tors. theta energy: -57.743 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: 3 ===================================== Write number: 161 Temperature: 1.100000 Total energy: -624.309456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.309456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.309456 (E_RNA) where: Base-Base interactions energy: -411.428 where: short stacking energy: -197.602 Base-Backbone interact. energy: 1.690 local terms energy: -214.571499 where: bonds (distance) C4'-P energy: -39.711 bonds (distance) P-C4' energy: -50.738 flat angles C4'-P-C4' energy: -41.246 flat angles P-C4'-P energy: -29.497 tors. eta vs tors. theta energy: -53.379 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: 4 ===================================== Write number: 161 Temperature: 1.150000 Total energy: -592.568510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.568510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.568510 (E_RNA) where: Base-Base interactions energy: -391.140 where: short stacking energy: -179.062 Base-Backbone interact. energy: -0.823 local terms energy: -200.605354 where: bonds (distance) C4'-P energy: -36.289 bonds (distance) P-C4' energy: -44.288 flat angles C4'-P-C4' energy: -41.487 flat angles P-C4'-P energy: -32.872 tors. eta vs tors. theta energy: -45.671 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: 6 ===================================== Write number: 161 Temperature: 1.200000 Total energy: -409.565927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.565927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.565927 (E_RNA) where: Base-Base interactions energy: -240.451 where: short stacking energy: -134.265 Base-Backbone interact. energy: 0.480 local terms energy: -169.594876 where: bonds (distance) C4'-P energy: -28.989 bonds (distance) P-C4' energy: -42.828 flat angles C4'-P-C4' energy: -40.315 flat angles P-C4'-P energy: -34.336 tors. eta vs tors. theta energy: -23.127 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: 1 ===================================== Write number: 161 Temperature: 1.250000 Total energy: -411.581634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.581634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.581634 (E_RNA) where: Base-Base interactions energy: -242.779 where: short stacking energy: -127.565 Base-Backbone interact. energy: -0.127 local terms energy: -168.675975 where: bonds (distance) C4'-P energy: -46.281 bonds (distance) P-C4' energy: -42.505 flat angles C4'-P-C4' energy: -33.621 flat angles P-C4'-P energy: -20.477 tors. eta vs tors. theta energy: -25.792 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: 5 ===================================== Write number: 161 Temperature: 1.300000 Total energy: -298.131678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.131678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.131678 (E_RNA) where: Base-Base interactions energy: -159.299 where: short stacking energy: -103.994 Base-Backbone interact. energy: 2.907 local terms energy: -141.739674 where: bonds (distance) C4'-P energy: -40.449 bonds (distance) P-C4' energy: -30.436 flat angles C4'-P-C4' energy: -35.520 flat angles P-C4'-P energy: -24.216 tors. eta vs tors. theta energy: -11.117 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: 10, replica: 2 ===================================== Write number: 161 Temperature: 1.350000 Total energy: -192.649312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.649312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.649312 (E_RNA) where: Base-Base interactions energy: -52.275 where: short stacking energy: -52.416 Base-Backbone interact. energy: 1.546 local terms energy: -141.920308 where: bonds (distance) C4'-P energy: -49.178 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -30.392 flat angles P-C4'-P energy: -18.536 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: 8 ===================================== Write number: 162 Temperature: 0.900000 Total energy: -766.435238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.435238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.435238 (E_RNA) where: Base-Base interactions energy: -520.629 where: short stacking energy: -237.687 Base-Backbone interact. energy: 0.040 local terms energy: -245.846037 where: bonds (distance) C4'-P energy: -53.298 bonds (distance) P-C4' energy: -45.719 flat angles C4'-P-C4' energy: -43.133 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -70.553 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: 2, replica: 9 ===================================== Write number: 162 Temperature: 0.950000 Total energy: -707.808111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.808111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.808111 (E_RNA) where: Base-Base interactions energy: -467.956 where: short stacking energy: -201.852 Base-Backbone interact. energy: -0.281 local terms energy: -239.571008 where: bonds (distance) C4'-P energy: -42.651 bonds (distance) P-C4' energy: -49.956 flat angles C4'-P-C4' energy: -51.917 flat angles P-C4'-P energy: -37.072 tors. eta vs tors. theta energy: -57.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 162 Temperature: 1.000000 Total energy: -727.523951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.523951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.523951 (E_RNA) where: Base-Base interactions energy: -499.665 where: short stacking energy: -204.826 Base-Backbone interact. energy: -1.418 local terms energy: -226.440966 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -49.921 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -28.636 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 162 Temperature: 1.050000 Total energy: -668.288150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.288150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.288150 (E_RNA) where: Base-Base interactions energy: -458.478 where: short stacking energy: -191.095 Base-Backbone interact. energy: -0.709 local terms energy: -209.101175 where: bonds (distance) C4'-P energy: -46.333 bonds (distance) P-C4' energy: -42.782 flat angles C4'-P-C4' energy: -43.049 flat angles P-C4'-P energy: -24.977 tors. eta vs tors. theta energy: -51.960 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: 5, replica: 3 ===================================== Write number: 162 Temperature: 1.100000 Total energy: -646.920071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.920071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.920071 (E_RNA) where: Base-Base interactions energy: -434.805 where: short stacking energy: -200.908 Base-Backbone interact. energy: -0.526 local terms energy: -211.588362 where: bonds (distance) C4'-P energy: -38.204 bonds (distance) P-C4' energy: -45.441 flat angles C4'-P-C4' energy: -42.002 flat angles P-C4'-P energy: -28.404 tors. eta vs tors. theta energy: -57.539 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: 6, replica: 4 ===================================== Write number: 162 Temperature: 1.150000 Total energy: -599.824791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.824791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.824791 (E_RNA) where: Base-Base interactions energy: -402.694 where: short stacking energy: -161.921 Base-Backbone interact. energy: 0.737 local terms energy: -197.867419 where: bonds (distance) C4'-P energy: -35.380 bonds (distance) P-C4' energy: -42.897 flat angles C4'-P-C4' energy: -47.706 flat angles P-C4'-P energy: -23.005 tors. eta vs tors. theta energy: -48.880 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: 1 ===================================== Write number: 162 Temperature: 1.200000 Total energy: -516.586998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -516.586998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -516.586998 (E_RNA) where: Base-Base interactions energy: -339.880 where: short stacking energy: -152.666 Base-Backbone interact. energy: -1.800 local terms energy: -174.907111 where: bonds (distance) C4'-P energy: -34.509 bonds (distance) P-C4' energy: -41.468 flat angles C4'-P-C4' energy: -41.391 flat angles P-C4'-P energy: -17.428 tors. eta vs tors. theta energy: -40.111 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: 6 ===================================== Write number: 162 Temperature: 1.250000 Total energy: -401.206718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.206718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.206718 (E_RNA) where: Base-Base interactions energy: -239.345 where: short stacking energy: -131.229 Base-Backbone interact. energy: -1.638 local terms energy: -160.223693 where: bonds (distance) C4'-P energy: -36.266 bonds (distance) P-C4' energy: -36.852 flat angles C4'-P-C4' energy: -41.813 flat angles P-C4'-P energy: -21.710 tors. eta vs tors. theta energy: -23.583 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: 9, replica: 5 ===================================== Write number: 162 Temperature: 1.300000 Total energy: -275.576174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.576174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.576174 (E_RNA) where: Base-Base interactions energy: -145.435 where: short stacking energy: -71.386 Base-Backbone interact. energy: 1.766 local terms energy: -131.907213 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -47.144 flat angles C4'-P-C4' energy: -24.919 flat angles P-C4'-P energy: -28.601 tors. eta vs tors. theta energy: 9.686 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: 10, replica: 2 ===================================== Write number: 162 Temperature: 1.350000 Total energy: -215.097514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.097514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.097514 (E_RNA) where: Base-Base interactions energy: -93.572 where: short stacking energy: -67.727 Base-Backbone interact. energy: -1.056 local terms energy: -120.469408 where: bonds (distance) C4'-P energy: -23.039 bonds (distance) P-C4' energy: -46.772 flat angles C4'-P-C4' energy: -32.245 flat angles P-C4'-P energy: -20.958 tors. eta vs tors. theta energy: 2.545 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: 8 ===================================== Write number: 163 Temperature: 0.900000 Total energy: -777.305881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.305881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.305881 (E_RNA) where: Base-Base interactions energy: -530.722 where: short stacking energy: -239.292 Base-Backbone interact. energy: -0.075 local terms energy: -246.508641 where: bonds (distance) C4'-P energy: -47.128 bonds (distance) P-C4' energy: -45.818 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -33.876 tors. eta vs tors. theta energy: -70.591 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 163 Temperature: 0.950000 Total energy: -743.347806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.347806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.347806 (E_RNA) where: Base-Base interactions energy: -503.505 where: short stacking energy: -212.045 Base-Backbone interact. energy: -1.364 local terms energy: -238.478802 where: bonds (distance) C4'-P energy: -41.977 bonds (distance) P-C4' energy: -48.552 flat angles C4'-P-C4' energy: -50.294 flat angles P-C4'-P energy: -31.596 tors. eta vs tors. theta energy: -66.061 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: 9 ===================================== Write number: 163 Temperature: 1.000000 Total energy: -694.420906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.420906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.420906 (E_RNA) where: Base-Base interactions energy: -465.054 where: short stacking energy: -199.021 Base-Backbone interact. energy: 0.171 local terms energy: -229.538170 where: bonds (distance) C4'-P energy: -43.568 bonds (distance) P-C4' energy: -43.211 flat angles C4'-P-C4' energy: -46.973 flat angles P-C4'-P energy: -35.352 tors. eta vs tors. theta energy: -60.433 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: 4, replica: 7 ===================================== Write number: 163 Temperature: 1.050000 Total energy: -680.413166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.413166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.413166 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -200.787 Base-Backbone interact. energy: -1.114 local terms energy: -227.825996 where: bonds (distance) C4'-P energy: -44.986 bonds (distance) P-C4' energy: -47.378 flat angles C4'-P-C4' energy: -48.945 flat angles P-C4'-P energy: -26.948 tors. eta vs tors. theta energy: -59.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 163 Temperature: 1.100000 Total energy: -622.085676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.085676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.085676 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -176.273 Base-Backbone interact. energy: -1.322 local terms energy: -218.977412 where: bonds (distance) C4'-P energy: -42.560 bonds (distance) P-C4' energy: -41.997 flat angles C4'-P-C4' energy: -50.655 flat angles P-C4'-P energy: -31.174 tors. eta vs tors. theta energy: -52.591 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: 6, replica: 4 ===================================== Write number: 163 Temperature: 1.150000 Total energy: -606.687781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.687781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.687781 (E_RNA) where: Base-Base interactions energy: -405.407 where: short stacking energy: -173.528 Base-Backbone interact. energy: 2.624 local terms energy: -203.905238 where: bonds (distance) C4'-P energy: -31.618 bonds (distance) P-C4' energy: -44.756 flat angles C4'-P-C4' energy: -42.141 flat angles P-C4'-P energy: -35.637 tors. eta vs tors. theta energy: -49.753 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: 1 ===================================== Write number: 163 Temperature: 1.200000 Total energy: -505.538375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.538375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.538375 (E_RNA) where: Base-Base interactions energy: -317.726 where: short stacking energy: -144.356 Base-Backbone interact. energy: -0.310 local terms energy: -187.502826 where: bonds (distance) C4'-P energy: -41.418 bonds (distance) P-C4' energy: -45.184 flat angles C4'-P-C4' energy: -34.993 flat angles P-C4'-P energy: -21.382 tors. eta vs tors. theta energy: -44.526 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: 8, replica: 6 ===================================== Write number: 163 Temperature: 1.250000 Total energy: -393.745733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.745733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.745733 (E_RNA) where: Base-Base interactions energy: -235.373 where: short stacking energy: -109.626 Base-Backbone interact. energy: 0.130 local terms energy: -158.502452 where: bonds (distance) C4'-P energy: -45.496 bonds (distance) P-C4' energy: -44.001 flat angles C4'-P-C4' energy: -35.460 flat angles P-C4'-P energy: -21.028 tors. eta vs tors. theta energy: -12.516 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: 5 ===================================== Write number: 163 Temperature: 1.300000 Total energy: -294.078122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.078122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.078122 (E_RNA) where: Base-Base interactions energy: -151.578 where: short stacking energy: -101.126 Base-Backbone interact. energy: -0.570 local terms energy: -141.929789 where: bonds (distance) C4'-P energy: -29.345 bonds (distance) P-C4' energy: -40.124 flat angles C4'-P-C4' energy: -41.138 flat angles P-C4'-P energy: -17.755 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: 10, replica: 2 ===================================== Write number: 163 Temperature: 1.350000 Total energy: -237.602509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.602509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.602509 (E_RNA) where: Base-Base interactions energy: -118.512 where: short stacking energy: -74.456 Base-Backbone interact. energy: 0.363 local terms energy: -119.453971 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -33.524 flat angles C4'-P-C4' energy: -28.087 flat angles P-C4'-P energy: -14.635 tors. eta vs tors. theta energy: -3.599 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 164 Temperature: 0.900000 Total energy: -775.839856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.839856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.839856 (E_RNA) where: Base-Base interactions energy: -533.785 where: short stacking energy: -222.882 Base-Backbone interact. energy: -2.024 local terms energy: -240.030593 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -48.001 flat angles C4'-P-C4' energy: -50.759 flat angles P-C4'-P energy: -34.119 tors. eta vs tors. theta energy: -64.879 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: 2, replica: 8 ===================================== Write number: 164 Temperature: 0.950000 Total energy: -752.954331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.954331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.954331 (E_RNA) where: Base-Base interactions energy: -509.751 where: short stacking energy: -219.298 Base-Backbone interact. energy: -0.345 local terms energy: -242.858396 where: bonds (distance) C4'-P energy: -49.018 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -45.769 flat angles P-C4'-P energy: -34.960 tors. eta vs tors. theta energy: -64.876 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: 9 ===================================== Write number: 164 Temperature: 1.000000 Total energy: -701.623592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.623592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.623592 (E_RNA) where: Base-Base interactions energy: -461.091 where: short stacking energy: -211.596 Base-Backbone interact. energy: -0.976 local terms energy: -239.556736 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -46.624 flat angles C4'-P-C4' energy: -44.436 flat angles P-C4'-P energy: -37.503 tors. eta vs tors. theta energy: -64.852 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 164 Temperature: 1.050000 Total energy: -687.677448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.677448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.677448 (E_RNA) where: Base-Base interactions energy: -466.551 where: short stacking energy: -215.356 Base-Backbone interact. energy: 0.077 local terms energy: -221.203045 where: bonds (distance) C4'-P energy: -34.558 bonds (distance) P-C4' energy: -37.904 flat angles C4'-P-C4' energy: -52.884 flat angles P-C4'-P energy: -35.180 tors. eta vs tors. theta energy: -60.676 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: 5, replica: 4 ===================================== Write number: 164 Temperature: 1.100000 Total energy: -622.797495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.797495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.797495 (E_RNA) where: Base-Base interactions energy: -423.406 where: short stacking energy: -177.660 Base-Backbone interact. energy: -0.269 local terms energy: -199.121903 where: bonds (distance) C4'-P energy: -38.538 bonds (distance) P-C4' energy: -38.905 flat angles C4'-P-C4' energy: -46.903 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -49.557 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: 6, replica: 3 ===================================== Write number: 164 Temperature: 1.150000 Total energy: -580.185208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.185208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.185208 (E_RNA) where: Base-Base interactions energy: -389.129 where: short stacking energy: -175.253 Base-Backbone interact. energy: 0.036 local terms energy: -191.092962 where: bonds (distance) C4'-P energy: -39.998 bonds (distance) P-C4' energy: -32.620 flat angles C4'-P-C4' energy: -35.998 flat angles P-C4'-P energy: -32.787 tors. eta vs tors. theta energy: -49.689 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: 7, replica: 6 ===================================== Write number: 164 Temperature: 1.200000 Total energy: -418.278960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.278960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.278960 (E_RNA) where: Base-Base interactions energy: -240.578 where: short stacking energy: -123.460 Base-Backbone interact. energy: -0.633 local terms energy: -177.068061 where: bonds (distance) C4'-P energy: -36.931 bonds (distance) P-C4' energy: -40.831 flat angles C4'-P-C4' energy: -40.518 flat angles P-C4'-P energy: -30.242 tors. eta vs tors. theta energy: -28.546 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 164 Temperature: 1.250000 Total energy: -421.551980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.551980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.551980 (E_RNA) where: Base-Base interactions energy: -243.305 where: short stacking energy: -123.348 Base-Backbone interact. energy: -0.765 local terms energy: -177.482232 where: bonds (distance) C4'-P energy: -39.949 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -43.667 flat angles P-C4'-P energy: -22.355 tors. eta vs tors. theta energy: -24.048 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: 9, replica: 2 ===================================== Write number: 164 Temperature: 1.300000 Total energy: -270.008993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.008993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.008993 (E_RNA) where: Base-Base interactions energy: -127.237 where: short stacking energy: -56.853 Base-Backbone interact. energy: 1.089 local terms energy: -143.861024 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -34.766 flat angles P-C4'-P energy: -19.175 tors. eta vs tors. theta energy: -10.098 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: 10, replica: 5 ===================================== Write number: 164 Temperature: 1.350000 Total energy: -263.949979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.949979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.949979 (E_RNA) where: Base-Base interactions energy: -132.329 where: short stacking energy: -84.981 Base-Backbone interact. energy: 0.333 local terms energy: -131.954550 where: bonds (distance) C4'-P energy: -35.190 bonds (distance) P-C4' energy: -36.059 flat angles C4'-P-C4' energy: -25.854 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -14.108 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: 10 ===================================== Write number: 165 Temperature: 0.900000 Total energy: -766.737951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.737951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.737951 (E_RNA) where: Base-Base interactions energy: -531.093 where: short stacking energy: -231.572 Base-Backbone interact. energy: -1.490 local terms energy: -234.154610 where: bonds (distance) C4'-P energy: -41.750 bonds (distance) P-C4' energy: -42.321 flat angles C4'-P-C4' energy: -53.659 flat angles P-C4'-P energy: -34.776 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: 2, replica: 9 ===================================== Write number: 165 Temperature: 0.950000 Total energy: -696.970791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.970791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.970791 (E_RNA) where: Base-Base interactions energy: -470.913 where: short stacking energy: -219.189 Base-Backbone interact. energy: 0.580 local terms energy: -226.637390 where: bonds (distance) C4'-P energy: -42.272 bonds (distance) P-C4' energy: -48.341 flat angles C4'-P-C4' energy: -48.622 flat angles P-C4'-P energy: -28.431 tors. eta vs tors. theta energy: -58.972 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: 3, replica: 8 ===================================== Write number: 165 Temperature: 1.000000 Total energy: -734.688139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.688139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.688139 (E_RNA) where: Base-Base interactions energy: -510.313 where: short stacking energy: -231.690 Base-Backbone interact. energy: -1.392 local terms energy: -222.983016 where: bonds (distance) C4'-P energy: -41.902 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -40.967 flat angles P-C4'-P energy: -30.526 tors. eta vs tors. theta energy: -69.877 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: 7 ===================================== Write number: 165 Temperature: 1.050000 Total energy: -670.037944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.037944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.037944 (E_RNA) where: Base-Base interactions energy: -447.825 where: short stacking energy: -198.573 Base-Backbone interact. energy: -0.498 local terms energy: -221.714774 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -36.747 tors. eta vs tors. theta energy: -51.400 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: 4 ===================================== Write number: 165 Temperature: 1.100000 Total energy: -605.790733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.790733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.790733 (E_RNA) where: Base-Base interactions energy: -415.653 where: short stacking energy: -175.117 Base-Backbone interact. energy: -1.111 local terms energy: -189.027410 where: bonds (distance) C4'-P energy: -41.838 bonds (distance) P-C4' energy: -32.232 flat angles C4'-P-C4' energy: -38.770 flat angles P-C4'-P energy: -24.735 tors. eta vs tors. theta energy: -51.454 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: 3 ===================================== Write number: 165 Temperature: 1.150000 Total energy: -600.749668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.749668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.749668 (E_RNA) where: Base-Base interactions energy: -383.093 where: short stacking energy: -176.838 Base-Backbone interact. energy: -0.019 local terms energy: -217.637621 where: bonds (distance) C4'-P energy: -41.925 bonds (distance) P-C4' energy: -52.086 flat angles C4'-P-C4' energy: -46.393 flat angles P-C4'-P energy: -23.350 tors. eta vs tors. theta energy: -53.885 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 165 Temperature: 1.200000 Total energy: -427.743326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.743326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.743326 (E_RNA) where: Base-Base interactions energy: -256.885 where: short stacking energy: -135.428 Base-Backbone interact. energy: -1.089 local terms energy: -169.769862 where: bonds (distance) C4'-P energy: -40.954 bonds (distance) P-C4' energy: -43.956 flat angles C4'-P-C4' energy: -37.699 flat angles P-C4'-P energy: -23.281 tors. eta vs tors. theta energy: -23.879 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: 165 Temperature: 1.250000 Total energy: -358.272918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -358.272918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -358.272918 (E_RNA) where: Base-Base interactions energy: -211.941 where: short stacking energy: -105.335 Base-Backbone interact. energy: 6.920 local terms energy: -153.251775 where: bonds (distance) C4'-P energy: -41.059 bonds (distance) P-C4' energy: -39.035 flat angles C4'-P-C4' energy: -43.258 flat angles P-C4'-P energy: -13.944 tors. eta vs tors. theta energy: -15.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 165 Temperature: 1.300000 Total energy: -271.947456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.947456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.947456 (E_RNA) where: Base-Base interactions energy: -133.368 where: short stacking energy: -66.182 Base-Backbone interact. energy: -0.907 local terms energy: -137.672179 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -39.391 flat angles C4'-P-C4' energy: -36.046 flat angles P-C4'-P energy: -21.226 tors. eta vs tors. theta energy: 2.631 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: 10, replica: 5 ===================================== Write number: 165 Temperature: 1.350000 Total energy: -238.683066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.683066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.683066 (E_RNA) where: Base-Base interactions energy: -128.406 where: short stacking energy: -67.219 Base-Backbone interact. energy: 1.502 local terms energy: -111.778866 where: bonds (distance) C4'-P energy: -39.612 bonds (distance) P-C4' energy: -42.534 flat angles C4'-P-C4' energy: -22.780 flat angles P-C4'-P energy: -10.937 tors. eta vs tors. theta energy: 4.085 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: 1, replica: 10 ===================================== Write number: 166 Temperature: 0.900000 Total energy: -770.571605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.571605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.571605 (E_RNA) where: Base-Base interactions energy: -525.159 where: short stacking energy: -215.853 Base-Backbone interact. energy: -0.618 local terms energy: -244.794684 where: bonds (distance) C4'-P energy: -49.697 bonds (distance) P-C4' energy: -45.311 flat angles C4'-P-C4' energy: -47.586 flat angles P-C4'-P energy: -35.537 tors. eta vs tors. theta energy: -66.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 166 Temperature: 0.950000 Total energy: -702.382806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.382806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.382806 (E_RNA) where: Base-Base interactions energy: -468.938 where: short stacking energy: -209.707 Base-Backbone interact. energy: -1.638 local terms energy: -231.806608 where: bonds (distance) C4'-P energy: -40.171 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -49.064 flat angles P-C4'-P energy: -37.755 tors. eta vs tors. theta energy: -57.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 166 Temperature: 1.000000 Total energy: -724.232036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.232036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.232036 (E_RNA) where: Base-Base interactions energy: -492.997 where: short stacking energy: -217.783 Base-Backbone interact. energy: -0.923 local terms energy: -230.312064 where: bonds (distance) C4'-P energy: -46.076 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -29.581 tors. eta vs tors. theta energy: -61.477 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: 4, replica: 7 ===================================== Write number: 166 Temperature: 1.050000 Total energy: -679.534558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.534558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.534558 (E_RNA) where: Base-Base interactions energy: -452.797 where: short stacking energy: -191.765 Base-Backbone interact. energy: -0.780 local terms energy: -225.957519 where: bonds (distance) C4'-P energy: -42.676 bonds (distance) P-C4' energy: -48.662 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -33.636 tors. eta vs tors. theta energy: -56.863 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: 4 ===================================== Write number: 166 Temperature: 1.100000 Total energy: -637.878122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.878122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.878122 (E_RNA) where: Base-Base interactions energy: -428.733 where: short stacking energy: -179.859 Base-Backbone interact. energy: -0.383 local terms energy: -208.762128 where: bonds (distance) C4'-P energy: -42.269 bonds (distance) P-C4' energy: -41.055 flat angles C4'-P-C4' energy: -42.815 flat angles P-C4'-P energy: -31.241 tors. eta vs tors. theta energy: -51.383 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: 6, replica: 3 ===================================== Write number: 166 Temperature: 1.150000 Total energy: -572.243534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.243534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.243534 (E_RNA) where: Base-Base interactions energy: -376.132 where: short stacking energy: -173.609 Base-Backbone interact. energy: -0.967 local terms energy: -195.144018 where: bonds (distance) C4'-P energy: -37.711 bonds (distance) P-C4' energy: -38.824 flat angles C4'-P-C4' energy: -47.176 flat angles P-C4'-P energy: -17.868 tors. eta vs tors. theta energy: -53.565 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: 6 ===================================== Write number: 166 Temperature: 1.200000 Total energy: -432.163829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.163829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.163829 (E_RNA) where: Base-Base interactions energy: -280.640 where: short stacking energy: -134.003 Base-Backbone interact. energy: 0.486 local terms energy: -152.009819 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -29.094 flat angles C4'-P-C4' energy: -37.412 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -24.956 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 166 Temperature: 1.250000 Total energy: -360.035229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.035229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.035229 (E_RNA) where: Base-Base interactions energy: -222.316 where: short stacking energy: -117.117 Base-Backbone interact. energy: 2.759 local terms energy: -140.478389 where: bonds (distance) C4'-P energy: -37.690 bonds (distance) P-C4' energy: -34.020 flat angles C4'-P-C4' energy: -29.390 flat angles P-C4'-P energy: -19.578 tors. eta vs tors. theta energy: -19.801 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: 5 ===================================== Write number: 166 Temperature: 1.300000 Total energy: -280.862232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.862232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.862232 (E_RNA) where: Base-Base interactions energy: -156.044 where: short stacking energy: -86.265 Base-Backbone interact. energy: 5.217 local terms energy: -130.035729 where: bonds (distance) C4'-P energy: -45.310 bonds (distance) P-C4' energy: -30.561 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -20.279 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: 10, replica: 2 ===================================== Write number: 166 Temperature: 1.350000 Total energy: -241.747704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.747704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.747704 (E_RNA) where: Base-Base interactions energy: -118.951 where: short stacking energy: -64.446 Base-Backbone interact. energy: 0.266 local terms energy: -123.061997 where: bonds (distance) C4'-P energy: -34.399 bonds (distance) P-C4' energy: -39.290 flat angles C4'-P-C4' energy: -24.801 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -3.993 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: 1, replica: 10 ===================================== Write number: 167 Temperature: 0.900000 Total energy: -769.521567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.521567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.521567 (E_RNA) where: Base-Base interactions energy: -526.738 where: short stacking energy: -215.449 Base-Backbone interact. energy: -1.140 local terms energy: -241.642973 where: bonds (distance) C4'-P energy: -48.535 bonds (distance) P-C4' energy: -47.897 flat angles C4'-P-C4' energy: -48.750 flat angles P-C4'-P energy: -30.269 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: 2, replica: 9 ===================================== Write number: 167 Temperature: 0.950000 Total energy: -720.046843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.046843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.046843 (E_RNA) where: Base-Base interactions energy: -488.983 where: short stacking energy: -194.190 Base-Backbone interact. energy: -1.165 local terms energy: -229.899465 where: bonds (distance) C4'-P energy: -44.440 bonds (distance) P-C4' energy: -46.774 flat angles C4'-P-C4' energy: -50.313 flat angles P-C4'-P energy: -36.159 tors. eta vs tors. theta energy: -52.214 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: 3, replica: 8 ===================================== Write number: 167 Temperature: 1.000000 Total energy: -736.096099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.096099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.096099 (E_RNA) where: Base-Base interactions energy: -502.836 where: short stacking energy: -220.056 Base-Backbone interact. energy: -0.271 local terms energy: -232.988667 where: bonds (distance) C4'-P energy: -43.089 bonds (distance) P-C4' energy: -41.162 flat angles C4'-P-C4' energy: -52.531 flat angles P-C4'-P energy: -33.516 tors. eta vs tors. theta energy: -62.690 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: 4, replica: 7 ===================================== Write number: 167 Temperature: 1.050000 Total energy: -669.903770 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.903770 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.903770 (E_RNA) where: Base-Base interactions energy: -441.736 where: short stacking energy: -197.017 Base-Backbone interact. energy: -0.856 local terms energy: -227.312075 where: bonds (distance) C4'-P energy: -45.537 bonds (distance) P-C4' energy: -43.010 flat angles C4'-P-C4' energy: -49.250 flat angles P-C4'-P energy: -31.619 tors. eta vs tors. theta energy: -57.896 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: 5, replica: 4 ===================================== Write number: 167 Temperature: 1.100000 Total energy: -646.026960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.026960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.026960 (E_RNA) where: Base-Base interactions energy: -417.672 where: short stacking energy: -192.585 Base-Backbone interact. energy: -0.937 local terms energy: -227.417576 where: bonds (distance) C4'-P energy: -37.739 bonds (distance) P-C4' energy: -49.646 flat angles C4'-P-C4' energy: -49.413 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -63.315 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: 6, replica: 3 ===================================== Write number: 167 Temperature: 1.150000 Total energy: -583.924101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.924101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.924101 (E_RNA) where: Base-Base interactions energy: -368.852 where: short stacking energy: -178.567 Base-Backbone interact. energy: -1.196 local terms energy: -213.876477 where: bonds (distance) C4'-P energy: -38.172 bonds (distance) P-C4' energy: -40.795 flat angles C4'-P-C4' energy: -43.317 flat angles P-C4'-P energy: -36.261 tors. eta vs tors. theta energy: -55.331 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: 6 ===================================== Write number: 167 Temperature: 1.200000 Total energy: -428.028406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.028406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.028406 (E_RNA) where: Base-Base interactions energy: -260.672 where: short stacking energy: -129.825 Base-Backbone interact. energy: -1.066 local terms energy: -166.290596 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -46.269 flat angles C4'-P-C4' energy: -27.630 flat angles P-C4'-P energy: -30.699 tors. eta vs tors. theta energy: -21.526 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: 8, replica: 1 ===================================== Write number: 167 Temperature: 1.250000 Total energy: -396.704331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.704331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.704331 (E_RNA) where: Base-Base interactions energy: -244.368 where: short stacking energy: -124.296 Base-Backbone interact. energy: -0.583 local terms energy: -151.752671 where: bonds (distance) C4'-P energy: -28.265 bonds (distance) P-C4' energy: -32.457 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -22.230 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: 9, replica: 5 ===================================== Write number: 167 Temperature: 1.300000 Total energy: -346.706644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.706644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.706644 (E_RNA) where: Base-Base interactions energy: -202.421 where: short stacking energy: -103.507 Base-Backbone interact. energy: -0.643 local terms energy: -143.643371 where: bonds (distance) C4'-P energy: -40.015 bonds (distance) P-C4' energy: -33.109 flat angles C4'-P-C4' energy: -40.991 flat angles P-C4'-P energy: -23.895 tors. eta vs tors. theta energy: -5.633 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: 10, replica: 2 ===================================== Write number: 167 Temperature: 1.350000 Total energy: -214.069847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.069847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.069847 (E_RNA) where: Base-Base interactions energy: -81.745 where: short stacking energy: -49.138 Base-Backbone interact. energy: 0.587 local terms energy: -132.912211 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -37.043 flat angles C4'-P-C4' energy: -38.935 flat angles P-C4'-P energy: -14.598 tors. eta vs tors. theta energy: -0.290 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: 10 ===================================== Write number: 168 Temperature: 0.900000 Total energy: -779.258157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.258157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.258157 (E_RNA) where: Base-Base interactions energy: -526.929 where: short stacking energy: -216.354 Base-Backbone interact. energy: -1.250 local terms energy: -251.078822 where: bonds (distance) C4'-P energy: -43.093 bonds (distance) P-C4' energy: -48.586 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -39.264 tors. eta vs tors. theta energy: -67.837 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: 9 ===================================== Write number: 168 Temperature: 0.950000 Total energy: -717.297876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.297876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.297876 (E_RNA) where: Base-Base interactions energy: -484.455 where: short stacking energy: -225.339 Base-Backbone interact. energy: -0.198 local terms energy: -232.644414 where: bonds (distance) C4'-P energy: -44.937 bonds (distance) P-C4' energy: -45.391 flat angles C4'-P-C4' energy: -48.552 flat angles P-C4'-P energy: -36.183 tors. eta vs tors. theta energy: -57.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 168 Temperature: 1.000000 Total energy: -746.645955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.645955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.645955 (E_RNA) where: Base-Base interactions energy: -516.296 where: short stacking energy: -206.525 Base-Backbone interact. energy: -1.361 local terms energy: -228.989121 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -37.953 flat angles C4'-P-C4' energy: -57.946 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -56.670 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: 4, replica: 7 ===================================== Write number: 168 Temperature: 1.050000 Total energy: -677.140158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.140158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.140158 (E_RNA) where: Base-Base interactions energy: -465.547 where: short stacking energy: -200.949 Base-Backbone interact. energy: -0.257 local terms energy: -211.336153 where: bonds (distance) C4'-P energy: -37.982 bonds (distance) P-C4' energy: -43.400 flat angles C4'-P-C4' energy: -42.863 flat angles P-C4'-P energy: -29.357 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: 5, replica: 4 ===================================== Write number: 168 Temperature: 1.100000 Total energy: -612.000826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.000826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.000826 (E_RNA) where: Base-Base interactions energy: -403.074 where: short stacking energy: -181.062 Base-Backbone interact. energy: -0.785 local terms energy: -208.141334 where: bonds (distance) C4'-P energy: -35.375 bonds (distance) P-C4' energy: -45.215 flat angles C4'-P-C4' energy: -46.934 flat angles P-C4'-P energy: -31.303 tors. eta vs tors. theta energy: -49.315 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: 6, replica: 3 ===================================== Write number: 168 Temperature: 1.150000 Total energy: -588.414841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.414841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.414841 (E_RNA) where: Base-Base interactions energy: -392.679 where: short stacking energy: -174.617 Base-Backbone interact. energy: 0.174 local terms energy: -195.910072 where: bonds (distance) C4'-P energy: -38.582 bonds (distance) P-C4' energy: -38.736 flat angles C4'-P-C4' energy: -47.624 flat angles P-C4'-P energy: -23.890 tors. eta vs tors. theta energy: -47.079 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: 6 ===================================== Write number: 168 Temperature: 1.200000 Total energy: -437.561883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.561883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.561883 (E_RNA) where: Base-Base interactions energy: -274.314 where: short stacking energy: -129.665 Base-Backbone interact. energy: -0.103 local terms energy: -163.144923 where: bonds (distance) C4'-P energy: -38.160 bonds (distance) P-C4' energy: -37.560 flat angles C4'-P-C4' energy: -45.253 flat angles P-C4'-P energy: -17.057 tors. eta vs tors. theta energy: -25.115 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: 1 ===================================== Write number: 168 Temperature: 1.250000 Total energy: -388.818061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.818061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.818061 (E_RNA) where: Base-Base interactions energy: -240.695 where: short stacking energy: -113.711 Base-Backbone interact. energy: -1.030 local terms energy: -147.092942 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -16.174 tors. eta vs tors. theta energy: -12.211 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: 5 ===================================== Write number: 168 Temperature: 1.300000 Total energy: -340.232320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.232320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.232320 (E_RNA) where: Base-Base interactions energy: -193.975 where: short stacking energy: -91.923 Base-Backbone interact. energy: -0.402 local terms energy: -145.854958 where: bonds (distance) C4'-P energy: -37.660 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -37.055 flat angles P-C4'-P energy: -18.629 tors. eta vs tors. theta energy: -4.912 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: 10, replica: 2 ===================================== Write number: 168 Temperature: 1.350000 Total energy: -192.019200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.019200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.019200 (E_RNA) where: Base-Base interactions energy: -65.386 where: short stacking energy: -39.394 Base-Backbone interact. energy: 3.664 local terms energy: -130.297216 where: bonds (distance) C4'-P energy: -35.235 bonds (distance) P-C4' energy: -43.106 flat angles C4'-P-C4' energy: -44.010 flat angles P-C4'-P energy: -14.495 tors. eta vs tors. theta energy: 6.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 169 Temperature: 0.900000 Total energy: -772.056109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.056109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.056109 (E_RNA) where: Base-Base interactions energy: -522.300 where: short stacking energy: -215.831 Base-Backbone interact. energy: -0.878 local terms energy: -248.877600 where: bonds (distance) C4'-P energy: -43.719 bonds (distance) P-C4' energy: -51.317 flat angles C4'-P-C4' energy: -50.458 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -70.199 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: 2, replica: 8 ===================================== Write number: 169 Temperature: 0.950000 Total energy: -735.285261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.285261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.285261 (E_RNA) where: Base-Base interactions energy: -509.172 where: short stacking energy: -214.689 Base-Backbone interact. energy: 1.860 local terms energy: -227.973456 where: bonds (distance) C4'-P energy: -41.689 bonds (distance) P-C4' energy: -42.184 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -31.564 tors. eta vs tors. theta energy: -60.352 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: 9 ===================================== Write number: 169 Temperature: 1.000000 Total energy: -696.421854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.421854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.421854 (E_RNA) where: Base-Base interactions energy: -466.984 where: short stacking energy: -203.543 Base-Backbone interact. energy: -0.565 local terms energy: -228.872098 where: bonds (distance) C4'-P energy: -43.296 bonds (distance) P-C4' energy: -37.955 flat angles C4'-P-C4' energy: -48.731 flat angles P-C4'-P energy: -38.021 tors. eta vs tors. theta energy: -60.869 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: 7 ===================================== Write number: 169 Temperature: 1.050000 Total energy: -685.920248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.920248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.920248 (E_RNA) where: Base-Base interactions energy: -480.659 where: short stacking energy: -209.024 Base-Backbone interact. energy: -0.989 local terms energy: -204.271650 where: bonds (distance) C4'-P energy: -40.430 bonds (distance) P-C4' energy: -41.270 flat angles C4'-P-C4' energy: -46.663 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: -53.692 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: 169 Temperature: 1.100000 Total energy: -618.582573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.582573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.582573 (E_RNA) where: Base-Base interactions energy: -418.944 where: short stacking energy: -186.002 Base-Backbone interact. energy: -1.185 local terms energy: -198.453613 where: bonds (distance) C4'-P energy: -44.318 bonds (distance) P-C4' energy: -45.100 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -25.548 tors. eta vs tors. theta energy: -39.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 169 Temperature: 1.150000 Total energy: -611.897594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.897594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.897594 (E_RNA) where: Base-Base interactions energy: -420.670 where: short stacking energy: -193.960 Base-Backbone interact. energy: -0.579 local terms energy: -190.648473 where: bonds (distance) C4'-P energy: -25.349 bonds (distance) P-C4' energy: -34.563 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -28.630 tors. eta vs tors. theta energy: -55.982 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: 6 ===================================== Write number: 169 Temperature: 1.200000 Total energy: -415.685538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.685538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.685538 (E_RNA) where: Base-Base interactions energy: -235.162 where: short stacking energy: -111.886 Base-Backbone interact. energy: -0.950 local terms energy: -179.573581 where: bonds (distance) C4'-P energy: -42.032 bonds (distance) P-C4' energy: -36.439 flat angles C4'-P-C4' energy: -43.036 flat angles P-C4'-P energy: -31.612 tors. eta vs tors. theta energy: -26.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 169 Temperature: 1.250000 Total energy: -360.144313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.144313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.144313 (E_RNA) where: Base-Base interactions energy: -185.251 where: short stacking energy: -98.607 Base-Backbone interact. energy: -1.722 local terms energy: -173.171173 where: bonds (distance) C4'-P energy: -43.168 bonds (distance) P-C4' energy: -47.940 flat angles C4'-P-C4' energy: -43.828 flat angles P-C4'-P energy: -29.181 tors. eta vs tors. theta energy: -9.054 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: 9, replica: 1 ===================================== Write number: 169 Temperature: 1.300000 Total energy: -369.883705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.883705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.883705 (E_RNA) where: Base-Base interactions energy: -221.707 where: short stacking energy: -131.287 Base-Backbone interact. energy: -0.247 local terms energy: -147.929310 where: bonds (distance) C4'-P energy: -26.831 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -33.501 flat angles P-C4'-P energy: -27.345 tors. eta vs tors. theta energy: -19.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 169 Temperature: 1.350000 Total energy: -187.365165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.365165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.365165 (E_RNA) where: Base-Base interactions energy: -57.390 where: short stacking energy: -46.559 Base-Backbone interact. energy: -0.650 local terms energy: -129.324892 where: bonds (distance) C4'-P energy: -41.412 bonds (distance) P-C4' energy: -41.957 flat angles C4'-P-C4' energy: -29.483 flat angles P-C4'-P energy: -21.370 tors. eta vs tors. theta energy: 4.897 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: 8 ===================================== Write number: 170 Temperature: 0.900000 Total energy: -766.527922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.527922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.527922 (E_RNA) where: Base-Base interactions energy: -522.391 where: short stacking energy: -220.013 Base-Backbone interact. energy: 0.731 local terms energy: -244.867922 where: bonds (distance) C4'-P energy: -40.103 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -50.389 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -66.651 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: 2, replica: 10 ===================================== Write number: 170 Temperature: 0.950000 Total energy: -765.794336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.794336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.794336 (E_RNA) where: Base-Base interactions energy: -520.934 where: short stacking energy: -220.882 Base-Backbone interact. energy: -1.566 local terms energy: -243.294877 where: bonds (distance) C4'-P energy: -47.885 bonds (distance) P-C4' energy: -46.221 flat angles C4'-P-C4' energy: -50.368 flat angles P-C4'-P energy: -31.316 tors. eta vs tors. theta energy: -67.504 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: 3, replica: 7 ===================================== Write number: 170 Temperature: 1.000000 Total energy: -705.100089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.100089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.100089 (E_RNA) where: Base-Base interactions energy: -478.042 where: short stacking energy: -212.226 Base-Backbone interact. energy: -0.669 local terms energy: -226.389644 where: bonds (distance) C4'-P energy: -41.881 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -41.960 flat angles P-C4'-P energy: -36.496 tors. eta vs tors. theta energy: -61.955 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: 4, replica: 9 ===================================== Write number: 170 Temperature: 1.050000 Total energy: -671.059986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.059986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.059986 (E_RNA) where: Base-Base interactions energy: -449.137 where: short stacking energy: -190.442 Base-Backbone interact. energy: -0.325 local terms energy: -221.598314 where: bonds (distance) C4'-P energy: -45.241 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -51.381 flat angles P-C4'-P energy: -28.470 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: 5, replica: 3 ===================================== Write number: 170 Temperature: 1.100000 Total energy: -611.212018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.212018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.212018 (E_RNA) where: Base-Base interactions energy: -396.842 where: short stacking energy: -188.214 Base-Backbone interact. energy: -0.735 local terms energy: -213.635685 where: bonds (distance) C4'-P energy: -43.917 bonds (distance) P-C4' energy: -45.891 flat angles C4'-P-C4' energy: -46.094 flat angles P-C4'-P energy: -28.195 tors. eta vs tors. theta energy: -49.538 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: 6, replica: 4 ===================================== Write number: 170 Temperature: 1.150000 Total energy: -609.671546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.671546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.671546 (E_RNA) where: Base-Base interactions energy: -400.640 where: short stacking energy: -192.332 Base-Backbone interact. energy: -1.027 local terms energy: -208.004018 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -40.582 flat angles C4'-P-C4' energy: -45.960 flat angles P-C4'-P energy: -30.303 tors. eta vs tors. theta energy: -48.675 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: 7, replica: 6 ===================================== Write number: 170 Temperature: 1.200000 Total energy: -409.161771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -409.161771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -409.161771 (E_RNA) where: Base-Base interactions energy: -251.802 where: short stacking energy: -125.180 Base-Backbone interact. energy: -0.470 local terms energy: -156.889203 where: bonds (distance) C4'-P energy: -34.545 bonds (distance) P-C4' energy: -35.668 flat angles C4'-P-C4' energy: -44.155 flat angles P-C4'-P energy: -18.555 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: 8, replica: 5 ===================================== Write number: 170 Temperature: 1.250000 Total energy: -379.716670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -379.716670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -379.716670 (E_RNA) where: Base-Base interactions energy: -226.372 where: short stacking energy: -108.431 Base-Backbone interact. energy: -0.448 local terms energy: -152.897333 where: bonds (distance) C4'-P energy: -33.018 bonds (distance) P-C4' energy: -38.173 flat angles C4'-P-C4' energy: -42.420 flat angles P-C4'-P energy: -17.082 tors. eta vs tors. theta energy: -22.204 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: 1 ===================================== Write number: 170 Temperature: 1.300000 Total energy: -355.415000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.415000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.415000 (E_RNA) where: Base-Base interactions energy: -198.522 where: short stacking energy: -92.561 Base-Backbone interact. energy: -0.096 local terms energy: -156.796929 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -33.286 flat angles P-C4'-P energy: -19.784 tors. eta vs tors. theta energy: -14.499 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 170 Temperature: 1.350000 Total energy: -207.943903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.943903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.943903 (E_RNA) where: Base-Base interactions energy: -81.082 where: short stacking energy: -70.525 Base-Backbone interact. energy: 0.479 local terms energy: -127.340865 where: bonds (distance) C4'-P energy: -42.178 bonds (distance) P-C4' energy: -32.631 flat angles C4'-P-C4' energy: -35.725 flat angles P-C4'-P energy: -17.080 tors. eta vs tors. theta energy: 0.273 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: 8 ===================================== Write number: 171 Temperature: 0.900000 Total energy: -777.585033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.585033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.585033 (E_RNA) where: Base-Base interactions energy: -531.124 where: short stacking energy: -231.073 Base-Backbone interact. energy: -0.637 local terms energy: -245.824086 where: bonds (distance) C4'-P energy: -43.357 bonds (distance) P-C4' energy: -50.544 flat angles C4'-P-C4' energy: -48.153 flat angles P-C4'-P energy: -37.586 tors. eta vs tors. theta energy: -66.184 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 7 ===================================== Write number: 171 Temperature: 0.950000 Total energy: -715.850875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.850875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.850875 (E_RNA) where: Base-Base interactions energy: -495.857 where: short stacking energy: -215.613 Base-Backbone interact. energy: -1.094 local terms energy: -218.899463 where: bonds (distance) C4'-P energy: -44.573 bonds (distance) P-C4' energy: -43.041 flat angles C4'-P-C4' energy: -41.499 flat angles P-C4'-P energy: -29.628 tors. eta vs tors. theta energy: -60.158 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: 171 Temperature: 1.000000 Total energy: -744.782442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.782442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.782442 (E_RNA) where: Base-Base interactions energy: -508.237 where: short stacking energy: -222.884 Base-Backbone interact. energy: -1.089 local terms energy: -235.456743 where: bonds (distance) C4'-P energy: -39.805 bonds (distance) P-C4' energy: -49.290 flat angles C4'-P-C4' energy: -44.725 flat angles P-C4'-P energy: -29.399 tors. eta vs tors. theta energy: -72.237 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: 4, replica: 9 ===================================== Write number: 171 Temperature: 1.050000 Total energy: -649.970642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.970642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.970642 (E_RNA) where: Base-Base interactions energy: -443.522 where: short stacking energy: -191.364 Base-Backbone interact. energy: -0.322 local terms energy: -206.126657 where: bonds (distance) C4'-P energy: -28.340 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -45.905 flat angles P-C4'-P energy: -34.970 tors. eta vs tors. theta energy: -53.407 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: 5, replica: 3 ===================================== Write number: 171 Temperature: 1.100000 Total energy: -618.937182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.937182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.937182 (E_RNA) where: Base-Base interactions energy: -407.995 where: short stacking energy: -191.879 Base-Backbone interact. energy: -0.627 local terms energy: -210.315483 where: bonds (distance) C4'-P energy: -43.354 bonds (distance) P-C4' energy: -37.941 flat angles C4'-P-C4' energy: -46.189 flat angles P-C4'-P energy: -25.650 tors. eta vs tors. theta energy: -57.182 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: -587.381276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.381276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.381276 (E_RNA) where: Base-Base interactions energy: -379.556 where: short stacking energy: -158.396 Base-Backbone interact. energy: -1.273 local terms energy: -206.551694 where: bonds (distance) C4'-P energy: -37.943 bonds (distance) P-C4' energy: -50.061 flat angles C4'-P-C4' energy: -46.398 flat angles P-C4'-P energy: -26.732 tors. eta vs tors. theta energy: -45.417 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: 7, replica: 6 ===================================== Write number: 171 Temperature: 1.200000 Total energy: -432.074524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.074524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.074524 (E_RNA) where: Base-Base interactions energy: -250.126 where: short stacking energy: -132.476 Base-Backbone interact. energy: -0.297 local terms energy: -181.651457 where: bonds (distance) C4'-P energy: -48.515 bonds (distance) P-C4' energy: -39.675 flat angles C4'-P-C4' energy: -39.548 flat angles P-C4'-P energy: -25.782 tors. eta vs tors. theta energy: -28.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 171 Temperature: 1.250000 Total energy: -385.313122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.313122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.313122 (E_RNA) where: Base-Base interactions energy: -231.729 where: short stacking energy: -112.609 Base-Backbone interact. energy: -1.045 local terms energy: -152.538606 where: bonds (distance) C4'-P energy: -45.178 bonds (distance) P-C4' energy: -36.756 flat angles C4'-P-C4' energy: -34.291 flat angles P-C4'-P energy: -23.377 tors. eta vs tors. theta energy: -12.936 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: 171 Temperature: 1.300000 Total energy: -271.026294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.026294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.026294 (E_RNA) where: Base-Base interactions energy: -119.712 where: short stacking energy: -71.637 Base-Backbone interact. energy: -0.812 local terms energy: -150.501938 where: bonds (distance) C4'-P energy: -45.096 bonds (distance) P-C4' energy: -36.600 flat angles C4'-P-C4' energy: -38.719 flat angles P-C4'-P energy: -21.774 tors. eta vs tors. theta energy: -8.312 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: 10, replica: 2 ===================================== Write number: 171 Temperature: 1.350000 Total energy: -205.735176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.735176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.735176 (E_RNA) where: Base-Base interactions energy: -87.846 where: short stacking energy: -55.334 Base-Backbone interact. energy: 5.013 local terms energy: -122.902359 where: bonds (distance) C4'-P energy: -35.315 bonds (distance) P-C4' energy: -45.113 flat angles C4'-P-C4' energy: -35.485 flat angles P-C4'-P energy: -15.828 tors. eta vs tors. theta energy: 8.838 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: 8 ===================================== Write number: 172 Temperature: 0.900000 Total energy: -764.304189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.304189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.304189 (E_RNA) where: Base-Base interactions energy: -520.462 where: short stacking energy: -230.351 Base-Backbone interact. energy: -0.227 local terms energy: -243.615017 where: bonds (distance) C4'-P energy: -42.345 bonds (distance) P-C4' energy: -43.243 flat angles C4'-P-C4' energy: -56.330 flat angles P-C4'-P energy: -34.985 tors. eta vs tors. theta energy: -66.712 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: 2, replica: 7 ===================================== Write number: 172 Temperature: 0.950000 Total energy: -733.620909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.620909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.620909 (E_RNA) where: Base-Base interactions energy: -501.740 where: short stacking energy: -209.908 Base-Backbone interact. energy: -0.346 local terms energy: -231.534937 where: bonds (distance) C4'-P energy: -39.084 bonds (distance) P-C4' energy: -42.606 flat angles C4'-P-C4' energy: -55.009 flat angles P-C4'-P energy: -31.003 tors. eta vs tors. theta energy: -63.833 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: 3, replica: 9 ===================================== Write number: 172 Temperature: 1.000000 Total energy: -663.669691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.669691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.669691 (E_RNA) where: Base-Base interactions energy: -451.399 where: short stacking energy: -196.993 Base-Backbone interact. energy: -0.395 local terms energy: -211.876123 where: bonds (distance) C4'-P energy: -38.820 bonds (distance) P-C4' energy: -44.020 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -27.056 tors. eta vs tors. theta energy: -52.756 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: 4, replica: 10 ===================================== Write number: 172 Temperature: 1.050000 Total energy: -718.020801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.020801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.020801 (E_RNA) where: Base-Base interactions energy: -489.496 where: short stacking energy: -206.301 Base-Backbone interact. energy: -3.228 local terms energy: -225.296187 where: bonds (distance) C4'-P energy: -43.795 bonds (distance) P-C4' energy: -35.845 flat angles C4'-P-C4' energy: -50.464 flat angles P-C4'-P energy: -29.559 tors. eta vs tors. theta energy: -65.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 172 Temperature: 1.100000 Total energy: -610.784183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.784183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.784183 (E_RNA) where: Base-Base interactions energy: -397.429 where: short stacking energy: -179.542 Base-Backbone interact. energy: -0.053 local terms energy: -213.302242 where: bonds (distance) C4'-P energy: -42.101 bonds (distance) P-C4' energy: -48.041 flat angles C4'-P-C4' energy: -42.503 flat angles P-C4'-P energy: -24.476 tors. eta vs tors. theta energy: -56.182 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: 172 Temperature: 1.150000 Total energy: -561.454656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.454656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.454656 (E_RNA) where: Base-Base interactions energy: -369.850 where: short stacking energy: -169.687 Base-Backbone interact. energy: -1.074 local terms energy: -190.530315 where: bonds (distance) C4'-P energy: -38.923 bonds (distance) P-C4' energy: -39.920 flat angles C4'-P-C4' energy: -38.876 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -39.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 172 Temperature: 1.200000 Total energy: -431.990976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.990976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.990976 (E_RNA) where: Base-Base interactions energy: -265.153 where: short stacking energy: -132.342 Base-Backbone interact. energy: -1.612 local terms energy: -165.225922 where: bonds (distance) C4'-P energy: -37.835 bonds (distance) P-C4' energy: -37.938 flat angles C4'-P-C4' energy: -30.600 flat angles P-C4'-P energy: -28.117 tors. eta vs tors. theta energy: -30.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 172 Temperature: 1.250000 Total energy: -339.774857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -339.774857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -339.774857 (E_RNA) where: Base-Base interactions energy: -199.856 where: short stacking energy: -95.447 Base-Backbone interact. energy: -0.974 local terms energy: -138.944951 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -38.716 flat angles C4'-P-C4' energy: -31.158 flat angles P-C4'-P energy: -15.657 tors. eta vs tors. theta energy: -10.847 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: 9, replica: 1 ===================================== Write number: 172 Temperature: 1.300000 Total energy: -312.753407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.753407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.753407 (E_RNA) where: Base-Base interactions energy: -178.129 where: short stacking energy: -90.384 Base-Backbone interact. energy: 1.539 local terms energy: -136.163515 where: bonds (distance) C4'-P energy: -42.866 bonds (distance) P-C4' energy: -26.315 flat angles C4'-P-C4' energy: -31.284 flat angles P-C4'-P energy: -23.664 tors. eta vs tors. theta energy: -12.035 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: 2 ===================================== Write number: 172 Temperature: 1.350000 Total energy: -203.911637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.911637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.911637 (E_RNA) where: Base-Base interactions energy: -76.062 where: short stacking energy: -45.971 Base-Backbone interact. energy: -1.282 local terms energy: -126.567056 where: bonds (distance) C4'-P energy: -39.579 bonds (distance) P-C4' energy: -40.912 flat angles C4'-P-C4' energy: -25.796 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: 4.562 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: 1, replica: 8 ===================================== Write number: 173 Temperature: 0.900000 Total energy: -769.867291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.867291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.867291 (E_RNA) where: Base-Base interactions energy: -518.621 where: short stacking energy: -239.066 Base-Backbone interact. energy: -0.689 local terms energy: -250.557597 where: bonds (distance) C4'-P energy: -47.668 bonds (distance) P-C4' energy: -41.374 flat angles C4'-P-C4' energy: -48.781 flat angles P-C4'-P energy: -37.363 tors. eta vs tors. theta energy: -75.372 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: 2, replica: 7 ===================================== Write number: 173 Temperature: 0.950000 Total energy: -742.431276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.431276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.431276 (E_RNA) where: Base-Base interactions energy: -491.838 where: short stacking energy: -227.802 Base-Backbone interact. energy: -0.574 local terms energy: -250.018436 where: bonds (distance) C4'-P energy: -45.405 bonds (distance) P-C4' energy: -50.759 flat angles C4'-P-C4' energy: -47.650 flat angles P-C4'-P energy: -35.924 tors. eta vs tors. theta energy: -70.281 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: 9 ===================================== Write number: 173 Temperature: 1.000000 Total energy: -693.367774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.367774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.367774 (E_RNA) where: Base-Base interactions energy: -462.874 where: short stacking energy: -197.179 Base-Backbone interact. energy: -0.894 local terms energy: -229.599174 where: bonds (distance) C4'-P energy: -45.968 bonds (distance) P-C4' energy: -48.346 flat angles C4'-P-C4' energy: -48.154 flat angles P-C4'-P energy: -28.210 tors. eta vs tors. theta energy: -58.921 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: 4, replica: 10 ===================================== Write number: 173 Temperature: 1.050000 Total energy: -711.929089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.929089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.929089 (E_RNA) where: Base-Base interactions energy: -483.322 where: short stacking energy: -203.408 Base-Backbone interact. energy: -1.245 local terms energy: -227.362258 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -46.068 flat angles C4'-P-C4' energy: -47.813 flat angles P-C4'-P energy: -32.209 tors. eta vs tors. theta energy: -58.256 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: 3 ===================================== Write number: 173 Temperature: 1.100000 Total energy: -615.738444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.738444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.738444 (E_RNA) where: Base-Base interactions energy: -411.501 where: short stacking energy: -188.208 Base-Backbone interact. energy: -0.204 local terms energy: -204.034024 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -40.644 flat angles C4'-P-C4' energy: -40.167 flat angles P-C4'-P energy: -26.124 tors. eta vs tors. theta energy: -56.230 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: 6, replica: 4 ===================================== Write number: 173 Temperature: 1.150000 Total energy: -598.234658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.234658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.234658 (E_RNA) where: Base-Base interactions energy: -409.256 where: short stacking energy: -172.687 Base-Backbone interact. energy: -1.810 local terms energy: -187.168090 where: bonds (distance) C4'-P energy: -32.292 bonds (distance) P-C4' energy: -35.665 flat angles C4'-P-C4' energy: -41.881 flat angles P-C4'-P energy: -33.333 tors. eta vs tors. theta energy: -43.997 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: 6 ===================================== Write number: 173 Temperature: 1.200000 Total energy: -451.343922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.343922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.343922 (E_RNA) where: Base-Base interactions energy: -268.575 where: short stacking energy: -132.071 Base-Backbone interact. energy: -1.631 local terms energy: -181.137997 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -49.226 flat angles C4'-P-C4' energy: -42.682 flat angles P-C4'-P energy: -28.199 tors. eta vs tors. theta energy: -18.144 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: 5 ===================================== Write number: 173 Temperature: 1.250000 Total energy: -347.750045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.750045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.750045 (E_RNA) where: Base-Base interactions energy: -197.979 where: short stacking energy: -105.823 Base-Backbone interact. energy: -0.354 local terms energy: -149.417610 where: bonds (distance) C4'-P energy: -42.089 bonds (distance) P-C4' energy: -33.419 flat angles C4'-P-C4' energy: -39.154 flat angles P-C4'-P energy: -26.082 tors. eta vs tors. theta energy: -8.673 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: 173 Temperature: 1.300000 Total energy: -324.096724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.096724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.096724 (E_RNA) where: Base-Base interactions energy: -167.756 where: short stacking energy: -92.210 Base-Backbone interact. energy: -1.129 local terms energy: -155.211850 where: bonds (distance) C4'-P energy: -31.642 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -39.746 flat angles P-C4'-P energy: -24.441 tors. eta vs tors. theta energy: -18.475 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 173 Temperature: 1.350000 Total energy: -200.876338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.876338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.876338 (E_RNA) where: Base-Base interactions energy: -65.647 where: short stacking energy: -54.326 Base-Backbone interact. energy: 0.092 local terms energy: -135.321645 where: bonds (distance) C4'-P energy: -42.793 bonds (distance) P-C4' energy: -40.270 flat angles C4'-P-C4' energy: -36.544 flat angles P-C4'-P energy: -14.867 tors. eta vs tors. theta energy: -0.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 174 Temperature: 0.900000 Total energy: -759.865101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.865101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.865101 (E_RNA) where: Base-Base interactions energy: -522.763 where: short stacking energy: -229.108 Base-Backbone interact. energy: -0.475 local terms energy: -236.627072 where: bonds (distance) C4'-P energy: -45.694 bonds (distance) P-C4' energy: -49.272 flat angles C4'-P-C4' energy: -50.070 flat angles P-C4'-P energy: -26.653 tors. eta vs tors. theta energy: -64.938 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: 7 ===================================== Write number: 174 Temperature: 0.950000 Total energy: -727.283129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.283129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.283129 (E_RNA) where: Base-Base interactions energy: -494.270 where: short stacking energy: -217.738 Base-Backbone interact. energy: -0.065 local terms energy: -232.948449 where: bonds (distance) C4'-P energy: -46.419 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -42.669 flat angles P-C4'-P energy: -31.956 tors. eta vs tors. theta energy: -66.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 174 Temperature: 1.000000 Total energy: -716.948449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.948449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.948449 (E_RNA) where: Base-Base interactions energy: -478.091 where: short stacking energy: -200.622 Base-Backbone interact. energy: -0.503 local terms energy: -238.354123 where: bonds (distance) C4'-P energy: -42.215 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -53.688 flat angles P-C4'-P energy: -38.548 tors. eta vs tors. theta energy: -60.902 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: 4, replica: 9 ===================================== Write number: 174 Temperature: 1.050000 Total energy: -670.086716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.086716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.086716 (E_RNA) where: Base-Base interactions energy: -440.952 where: short stacking energy: -204.561 Base-Backbone interact. energy: -0.357 local terms energy: -228.777463 where: bonds (distance) C4'-P energy: -50.451 bonds (distance) P-C4' energy: -42.885 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -29.887 tors. eta vs tors. theta energy: -58.121 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: 3 ===================================== Write number: 174 Temperature: 1.100000 Total energy: -607.938583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.938583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.938583 (E_RNA) where: Base-Base interactions energy: -395.830 where: short stacking energy: -181.377 Base-Backbone interact. energy: -0.430 local terms energy: -211.678616 where: bonds (distance) C4'-P energy: -41.551 bonds (distance) P-C4' energy: -47.889 flat angles C4'-P-C4' energy: -47.348 flat angles P-C4'-P energy: -24.484 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: 6, replica: 4 ===================================== Write number: 174 Temperature: 1.150000 Total energy: -566.809183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.809183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.809183 (E_RNA) where: Base-Base interactions energy: -357.062 where: short stacking energy: -147.166 Base-Backbone interact. energy: -3.566 local terms energy: -206.181163 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -42.820 flat angles C4'-P-C4' energy: -46.412 flat angles P-C4'-P energy: -31.662 tors. eta vs tors. theta energy: -38.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 174 Temperature: 1.200000 Total energy: -431.413466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.413466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.413466 (E_RNA) where: Base-Base interactions energy: -263.534 where: short stacking energy: -128.637 Base-Backbone interact. energy: -0.703 local terms energy: -167.176347 where: bonds (distance) C4'-P energy: -40.256 bonds (distance) P-C4' energy: -38.262 flat angles C4'-P-C4' energy: -40.818 flat angles P-C4'-P energy: -27.422 tors. eta vs tors. theta energy: -20.419 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: 8, replica: 5 ===================================== Write number: 174 Temperature: 1.250000 Total energy: -347.110164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.110164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.110164 (E_RNA) where: Base-Base interactions energy: -208.733 where: short stacking energy: -101.873 Base-Backbone interact. energy: -1.838 local terms energy: -136.539099 where: bonds (distance) C4'-P energy: -37.815 bonds (distance) P-C4' energy: -45.324 flat angles C4'-P-C4' energy: -25.486 flat angles P-C4'-P energy: -15.976 tors. eta vs tors. theta energy: -11.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 174 Temperature: 1.300000 Total energy: -352.561962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.561962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.561962 (E_RNA) where: Base-Base interactions energy: -186.175 where: short stacking energy: -105.855 Base-Backbone interact. energy: 1.348 local terms energy: -167.734596 where: bonds (distance) C4'-P energy: -35.997 bonds (distance) P-C4' energy: -44.844 flat angles C4'-P-C4' energy: -40.294 flat angles P-C4'-P energy: -22.265 tors. eta vs tors. theta energy: -24.336 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: 10, replica: 2 ===================================== Write number: 174 Temperature: 1.350000 Total energy: -194.410616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.410616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.410616 (E_RNA) where: Base-Base interactions energy: -70.437 where: short stacking energy: -65.039 Base-Backbone interact. energy: 0.643 local terms energy: -124.617123 where: bonds (distance) C4'-P energy: -36.261 bonds (distance) P-C4' energy: -44.136 flat angles C4'-P-C4' energy: -25.686 flat angles P-C4'-P energy: -21.981 tors. eta vs tors. theta energy: 3.447 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 175 Temperature: 0.900000 Total energy: -763.694234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.694234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.694234 (E_RNA) where: Base-Base interactions energy: -513.682 where: short stacking energy: -226.937 Base-Backbone interact. energy: -0.404 local terms energy: -249.607574 where: bonds (distance) C4'-P energy: -45.906 bonds (distance) P-C4' energy: -43.391 flat angles C4'-P-C4' energy: -52.590 flat angles P-C4'-P energy: -38.531 tors. eta vs tors. theta energy: -69.189 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 175 Temperature: 0.950000 Total energy: -751.512313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.512313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.512313 (E_RNA) where: Base-Base interactions energy: -525.627 where: short stacking energy: -219.890 Base-Backbone interact. energy: -1.080 local terms energy: -224.805452 where: bonds (distance) C4'-P energy: -39.985 bonds (distance) P-C4' energy: -43.270 flat angles C4'-P-C4' energy: -46.279 flat angles P-C4'-P energy: -37.835 tors. eta vs tors. theta energy: -57.436 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: 3, replica: 7 ===================================== Write number: 175 Temperature: 1.000000 Total energy: -703.069595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.069595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.069595 (E_RNA) where: Base-Base interactions energy: -477.395 where: short stacking energy: -216.957 Base-Backbone interact. energy: 0.511 local terms energy: -226.186114 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -42.128 flat angles C4'-P-C4' energy: -46.762 flat angles P-C4'-P energy: -35.310 tors. eta vs tors. theta energy: -58.089 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: 4, replica: 9 ===================================== Write number: 175 Temperature: 1.050000 Total energy: -648.454981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.454981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.454981 (E_RNA) where: Base-Base interactions energy: -446.974 where: short stacking energy: -176.861 Base-Backbone interact. energy: -1.383 local terms energy: -200.097950 where: bonds (distance) C4'-P energy: -43.297 bonds (distance) P-C4' energy: -42.643 flat angles C4'-P-C4' energy: -41.453 flat angles P-C4'-P energy: -28.517 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: 5, replica: 3 ===================================== Write number: 175 Temperature: 1.100000 Total energy: -589.480124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.480124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.480124 (E_RNA) where: Base-Base interactions energy: -376.105 where: short stacking energy: -174.797 Base-Backbone interact. energy: -0.236 local terms energy: -213.138568 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -41.883 flat angles C4'-P-C4' energy: -45.678 flat angles P-C4'-P energy: -38.127 tors. eta vs tors. theta energy: -47.210 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: 4 ===================================== Write number: 175 Temperature: 1.150000 Total energy: -595.321545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.321545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.321545 (E_RNA) where: Base-Base interactions energy: -402.013 where: short stacking energy: -188.343 Base-Backbone interact. energy: 0.068 local terms energy: -193.376692 where: bonds (distance) C4'-P energy: -42.842 bonds (distance) P-C4' energy: -33.216 flat angles C4'-P-C4' energy: -41.353 flat angles P-C4'-P energy: -25.954 tors. eta vs tors. theta energy: -50.010 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 175 Temperature: 1.200000 Total energy: -456.048827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.048827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.048827 (E_RNA) where: Base-Base interactions energy: -303.542 where: short stacking energy: -147.567 Base-Backbone interact. energy: -0.438 local terms energy: -152.068845 where: bonds (distance) C4'-P energy: -40.303 bonds (distance) P-C4' energy: -45.636 flat angles C4'-P-C4' energy: -30.857 flat angles P-C4'-P energy: -16.114 tors. eta vs tors. theta energy: -19.158 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: 1 ===================================== Write number: 175 Temperature: 1.250000 Total energy: -359.763623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -359.763623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -359.763623 (E_RNA) where: Base-Base interactions energy: -194.404 where: short stacking energy: -102.048 Base-Backbone interact. energy: -0.296 local terms energy: -165.064043 where: bonds (distance) C4'-P energy: -32.984 bonds (distance) P-C4' energy: -45.621 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -30.185 tors. eta vs tors. theta energy: -13.770 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: 9, replica: 5 ===================================== Write number: 175 Temperature: 1.300000 Total energy: -308.704522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.704522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.704522 (E_RNA) where: Base-Base interactions energy: -143.300 where: short stacking energy: -93.129 Base-Backbone interact. energy: -1.680 local terms energy: -163.724788 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -40.558 flat angles P-C4'-P energy: -28.542 tors. eta vs tors. theta energy: -8.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 175 Temperature: 1.350000 Total energy: -193.027736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.027736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.027736 (E_RNA) where: Base-Base interactions energy: -65.577 where: short stacking energy: -63.931 Base-Backbone interact. energy: -1.942 local terms energy: -125.508458 where: bonds (distance) C4'-P energy: -40.253 bonds (distance) P-C4' energy: -31.733 flat angles C4'-P-C4' energy: -32.905 flat angles P-C4'-P energy: -20.271 tors. eta vs tors. theta energy: -0.346 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: 10 ===================================== Write number: 176 Temperature: 0.900000 Total energy: -770.787513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.787513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.787513 (E_RNA) where: Base-Base interactions energy: -533.068 where: short stacking energy: -222.276 Base-Backbone interact. energy: -1.736 local terms energy: -235.983130 where: bonds (distance) C4'-P energy: -45.421 bonds (distance) P-C4' energy: -50.089 flat angles C4'-P-C4' energy: -44.883 flat angles P-C4'-P energy: -29.059 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: 2, replica: 8 ===================================== Write number: 176 Temperature: 0.950000 Total energy: -752.254064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.254064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.254064 (E_RNA) where: Base-Base interactions energy: -527.115 where: short stacking energy: -216.867 Base-Backbone interact. energy: -0.811 local terms energy: -224.328177 where: bonds (distance) C4'-P energy: -38.954 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -49.489 flat angles P-C4'-P energy: -32.429 tors. eta vs tors. theta energy: -61.175 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 176 Temperature: 1.000000 Total energy: -681.421535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.421535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.421535 (E_RNA) where: Base-Base interactions energy: -444.490 where: short stacking energy: -194.722 Base-Backbone interact. energy: -0.809 local terms energy: -236.122020 where: bonds (distance) C4'-P energy: -43.268 bonds (distance) P-C4' energy: -45.811 flat angles C4'-P-C4' energy: -49.637 flat angles P-C4'-P energy: -40.970 tors. eta vs tors. theta energy: -56.435 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 176 Temperature: 1.050000 Total energy: -661.425378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.425378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.425378 (E_RNA) where: Base-Base interactions energy: -428.314 where: short stacking energy: -193.967 Base-Backbone interact. energy: -1.346 local terms energy: -231.765815 where: bonds (distance) C4'-P energy: -38.224 bonds (distance) P-C4' energy: -51.136 flat angles C4'-P-C4' energy: -47.744 flat angles P-C4'-P energy: -39.019 tors. eta vs tors. theta energy: -55.643 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 176 Temperature: 1.100000 Total energy: -591.608599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.608599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.608599 (E_RNA) where: Base-Base interactions energy: -400.318 where: short stacking energy: -185.849 Base-Backbone interact. energy: 0.196 local terms energy: -191.486473 where: bonds (distance) C4'-P energy: -42.024 bonds (distance) P-C4' energy: -36.907 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -22.974 tors. eta vs tors. theta energy: -50.427 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: 4 ===================================== Write number: 176 Temperature: 1.150000 Total energy: -600.014771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.014771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.014771 (E_RNA) where: Base-Base interactions energy: -385.636 where: short stacking energy: -180.413 Base-Backbone interact. energy: -0.677 local terms energy: -213.702425 where: bonds (distance) C4'-P energy: -40.626 bonds (distance) P-C4' energy: -44.999 flat angles C4'-P-C4' energy: -47.555 flat angles P-C4'-P energy: -28.261 tors. eta vs tors. theta energy: -52.261 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: 7, replica: 6 ===================================== Write number: 176 Temperature: 1.200000 Total energy: -489.314812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.314812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.314812 (E_RNA) where: Base-Base interactions energy: -330.532 where: short stacking energy: -149.120 Base-Backbone interact. energy: -1.738 local terms energy: -157.044364 where: bonds (distance) C4'-P energy: -32.040 bonds (distance) P-C4' energy: -45.455 flat angles C4'-P-C4' energy: -33.000 flat angles P-C4'-P energy: -19.560 tors. eta vs tors. theta energy: -26.990 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: 8, replica: 1 ===================================== Write number: 176 Temperature: 1.250000 Total energy: -365.504567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.504567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.504567 (E_RNA) where: Base-Base interactions energy: -200.541 where: short stacking energy: -105.661 Base-Backbone interact. energy: 2.115 local terms energy: -167.078058 where: bonds (distance) C4'-P energy: -36.139 bonds (distance) P-C4' energy: -42.741 flat angles C4'-P-C4' energy: -39.212 flat angles P-C4'-P energy: -27.709 tors. eta vs tors. theta energy: -21.278 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: 5 ===================================== Write number: 176 Temperature: 1.300000 Total energy: -312.380292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.380292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.380292 (E_RNA) where: Base-Base interactions energy: -160.871 where: short stacking energy: -103.182 Base-Backbone interact. energy: -0.324 local terms energy: -151.185952 where: bonds (distance) C4'-P energy: -39.202 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -28.991 flat angles P-C4'-P energy: -16.221 tors. eta vs tors. theta energy: -26.236 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: 10, replica: 2 ===================================== Write number: 176 Temperature: 1.350000 Total energy: -200.152549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.152549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.152549 (E_RNA) where: Base-Base interactions energy: -58.180 where: short stacking energy: -54.605 Base-Backbone interact. energy: -0.459 local terms energy: -141.513310 where: bonds (distance) C4'-P energy: -34.657 bonds (distance) P-C4' energy: -47.223 flat angles C4'-P-C4' energy: -36.493 flat angles P-C4'-P energy: -19.404 tors. eta vs tors. theta energy: -3.736 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 177 Temperature: 0.900000 Total energy: -773.182445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.182445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.182445 (E_RNA) where: Base-Base interactions energy: -537.063 where: short stacking energy: -223.056 Base-Backbone interact. energy: -0.880 local terms energy: -235.239064 where: bonds (distance) C4'-P energy: -36.635 bonds (distance) P-C4' energy: -43.766 flat angles C4'-P-C4' energy: -50.953 flat angles P-C4'-P energy: -38.605 tors. eta vs tors. theta energy: -65.281 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: 8 ===================================== Write number: 177 Temperature: 0.950000 Total energy: -752.363227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.363227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.363227 (E_RNA) where: Base-Base interactions energy: -528.267 where: short stacking energy: -223.165 Base-Backbone interact. energy: -0.943 local terms energy: -223.153361 where: bonds (distance) C4'-P energy: -38.258 bonds (distance) P-C4' energy: -38.085 flat angles C4'-P-C4' energy: -50.571 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -66.203 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: 3, replica: 7 ===================================== Write number: 177 Temperature: 1.000000 Total energy: -704.570504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.570504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.570504 (E_RNA) where: Base-Base interactions energy: -478.538 where: short stacking energy: -220.795 Base-Backbone interact. energy: 0.309 local terms energy: -226.341618 where: bonds (distance) C4'-P energy: -36.922 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -54.017 flat angles P-C4'-P energy: -25.887 tors. eta vs tors. theta energy: -67.678 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: 4, replica: 9 ===================================== Write number: 177 Temperature: 1.050000 Total energy: -673.470885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.470885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.470885 (E_RNA) where: Base-Base interactions energy: -447.146 where: short stacking energy: -198.897 Base-Backbone interact. energy: -0.064 local terms energy: -226.261614 where: bonds (distance) C4'-P energy: -44.294 bonds (distance) P-C4' energy: -44.603 flat angles C4'-P-C4' energy: -48.078 flat angles P-C4'-P energy: -35.002 tors. eta vs tors. theta energy: -54.285 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 177 Temperature: 1.100000 Total energy: -598.495816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.495816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.495816 (E_RNA) where: Base-Base interactions energy: -391.861 where: short stacking energy: -182.330 Base-Backbone interact. energy: -0.482 local terms energy: -206.152884 where: bonds (distance) C4'-P energy: -42.187 bonds (distance) P-C4' energy: -41.751 flat angles C4'-P-C4' energy: -46.019 flat angles P-C4'-P energy: -26.712 tors. eta vs tors. theta energy: -49.485 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: 6, replica: 4 ===================================== Write number: 177 Temperature: 1.150000 Total energy: -579.120374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.120374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.120374 (E_RNA) where: Base-Base interactions energy: -377.550 where: short stacking energy: -157.546 Base-Backbone interact. energy: -0.557 local terms energy: -201.013013 where: bonds (distance) C4'-P energy: -38.856 bonds (distance) P-C4' energy: -46.542 flat angles C4'-P-C4' energy: -43.531 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -41.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 177 Temperature: 1.200000 Total energy: -439.858005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.858005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.858005 (E_RNA) where: Base-Base interactions energy: -264.155 where: short stacking energy: -150.182 Base-Backbone interact. energy: -0.169 local terms energy: -175.534406 where: bonds (distance) C4'-P energy: -37.171 bonds (distance) P-C4' energy: -39.676 flat angles C4'-P-C4' energy: -42.986 flat angles P-C4'-P energy: -19.210 tors. eta vs tors. theta energy: -36.492 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: 8, replica: 1 ===================================== Write number: 177 Temperature: 1.250000 Total energy: -351.860634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.860634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.860634 (E_RNA) where: Base-Base interactions energy: -207.932 where: short stacking energy: -110.090 Base-Backbone interact. energy: 0.413 local terms energy: -144.341493 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -40.577 flat angles C4'-P-C4' energy: -32.521 flat angles P-C4'-P energy: -24.728 tors. eta vs tors. theta energy: -14.246 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: 9, replica: 5 ===================================== Write number: 177 Temperature: 1.300000 Total energy: -275.140910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.140910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.140910 (E_RNA) where: Base-Base interactions energy: -136.180 where: short stacking energy: -67.632 Base-Backbone interact. energy: -0.898 local terms energy: -138.063650 where: bonds (distance) C4'-P energy: -38.610 bonds (distance) P-C4' energy: -50.666 flat angles C4'-P-C4' energy: -38.771 flat angles P-C4'-P energy: -15.648 tors. eta vs tors. theta energy: 5.631 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: 10, replica: 2 ===================================== Write number: 177 Temperature: 1.350000 Total energy: -223.536849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.536849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.536849 (E_RNA) where: Base-Base interactions energy: -94.212 where: short stacking energy: -63.050 Base-Backbone interact. energy: -1.035 local terms energy: -128.290023 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -40.200 flat angles C4'-P-C4' energy: -35.901 flat angles P-C4'-P energy: -21.138 tors. eta vs tors. theta energy: 3.104 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: 10 ===================================== Write number: 178 Temperature: 0.900000 Total energy: -770.711158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.711158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.711158 (E_RNA) where: Base-Base interactions energy: -528.932 where: short stacking energy: -217.240 Base-Backbone interact. energy: 2.608 local terms energy: -244.388089 where: bonds (distance) C4'-P energy: -46.717 bonds (distance) P-C4' energy: -47.075 flat angles C4'-P-C4' energy: -47.477 flat angles P-C4'-P energy: -37.129 tors. eta vs tors. theta energy: -65.989 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: 2, replica: 8 ===================================== Write number: 178 Temperature: 0.950000 Total energy: -745.472755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.472755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.472755 (E_RNA) where: Base-Base interactions energy: -506.002 where: short stacking energy: -225.654 Base-Backbone interact. energy: -0.100 local terms energy: -239.370938 where: bonds (distance) C4'-P energy: -45.789 bonds (distance) P-C4' energy: -46.238 flat angles C4'-P-C4' energy: -44.578 flat angles P-C4'-P energy: -33.496 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: 9 ===================================== Write number: 178 Temperature: 1.000000 Total energy: -701.330278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.330278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.330278 (E_RNA) where: Base-Base interactions energy: -466.651 where: short stacking energy: -202.346 Base-Backbone interact. energy: -0.878 local terms energy: -233.801323 where: bonds (distance) C4'-P energy: -46.337 bonds (distance) P-C4' energy: -43.959 flat angles C4'-P-C4' energy: -50.387 flat angles P-C4'-P energy: -36.721 tors. eta vs tors. theta energy: -56.397 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: 4, replica: 7 ===================================== Write number: 178 Temperature: 1.050000 Total energy: -676.286811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.286811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.286811 (E_RNA) where: Base-Base interactions energy: -452.670 where: short stacking energy: -200.025 Base-Backbone interact. energy: 0.424 local terms energy: -224.040436 where: bonds (distance) C4'-P energy: -45.599 bonds (distance) P-C4' energy: -45.329 flat angles C4'-P-C4' energy: -42.162 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -62.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 178 Temperature: 1.100000 Total energy: -606.528893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.528893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.528893 (E_RNA) where: Base-Base interactions energy: -392.883 where: short stacking energy: -181.466 Base-Backbone interact. energy: -0.083 local terms energy: -213.562905 where: bonds (distance) C4'-P energy: -49.048 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -50.494 flat angles P-C4'-P energy: -26.399 tors. eta vs tors. theta energy: -47.307 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: 3 ===================================== Write number: 178 Temperature: 1.150000 Total energy: -596.287226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.287226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.287226 (E_RNA) where: Base-Base interactions energy: -399.475 where: short stacking energy: -186.819 Base-Backbone interact. energy: -1.059 local terms energy: -195.753878 where: bonds (distance) C4'-P energy: -37.013 bonds (distance) P-C4' energy: -39.923 flat angles C4'-P-C4' energy: -43.805 flat angles P-C4'-P energy: -23.497 tors. eta vs tors. theta energy: -51.515 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: 7, replica: 1 ===================================== Write number: 178 Temperature: 1.200000 Total energy: -403.798267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.798267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.798267 (E_RNA) where: Base-Base interactions energy: -223.314 where: short stacking energy: -126.229 Base-Backbone interact. energy: 2.914 local terms energy: -183.397642 where: bonds (distance) C4'-P energy: -40.337 bonds (distance) P-C4' energy: -42.020 flat angles C4'-P-C4' energy: -47.332 flat angles P-C4'-P energy: -24.094 tors. eta vs tors. theta energy: -29.615 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: 8, replica: 6 ===================================== Write number: 178 Temperature: 1.250000 Total energy: -390.754963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.754963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.754963 (E_RNA) where: Base-Base interactions energy: -232.457 where: short stacking energy: -114.321 Base-Backbone interact. energy: -1.379 local terms energy: -156.919223 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -30.031 flat angles P-C4'-P energy: -19.848 tors. eta vs tors. theta energy: -21.563 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: 9, replica: 5 ===================================== Write number: 178 Temperature: 1.300000 Total energy: -299.679464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.679464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.679464 (E_RNA) where: Base-Base interactions energy: -157.901 where: short stacking energy: -81.155 Base-Backbone interact. energy: -0.399 local terms energy: -141.379053 where: bonds (distance) C4'-P energy: -33.683 bonds (distance) P-C4' energy: -39.330 flat angles C4'-P-C4' energy: -33.924 flat angles P-C4'-P energy: -24.600 tors. eta vs tors. theta energy: -9.842 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: 2 ===================================== Write number: 178 Temperature: 1.350000 Total energy: -190.987282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.987282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.987282 (E_RNA) where: Base-Base interactions energy: -71.498 where: short stacking energy: -62.220 Base-Backbone interact. energy: 0.485 local terms energy: -119.974331 where: bonds (distance) C4'-P energy: -28.130 bonds (distance) P-C4' energy: -43.488 flat angles C4'-P-C4' energy: -30.258 flat angles P-C4'-P energy: -18.077 tors. eta vs tors. theta energy: -0.021 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: 1, replica: 10 ===================================== Write number: 179 Temperature: 0.900000 Total energy: -769.654242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.654242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.654242 (E_RNA) where: Base-Base interactions energy: -537.883 where: short stacking energy: -223.010 Base-Backbone interact. energy: 0.420 local terms energy: -232.190825 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -35.864 flat angles C4'-P-C4' energy: -53.773 flat angles P-C4'-P energy: -32.797 tors. eta vs tors. theta energy: -64.385 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 179 Temperature: 0.950000 Total energy: -752.243716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.243716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.243716 (E_RNA) where: Base-Base interactions energy: -508.687 where: short stacking energy: -236.094 Base-Backbone interact. energy: -0.152 local terms energy: -243.404163 where: bonds (distance) C4'-P energy: -44.780 bonds (distance) P-C4' energy: -44.749 flat angles C4'-P-C4' energy: -49.541 flat angles P-C4'-P energy: -28.626 tors. eta vs tors. theta energy: -75.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 179 Temperature: 1.000000 Total energy: -700.635327 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.635327 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.635327 (E_RNA) where: Base-Base interactions energy: -469.706 where: short stacking energy: -203.240 Base-Backbone interact. energy: -2.442 local terms energy: -228.486935 where: bonds (distance) C4'-P energy: -43.215 bonds (distance) P-C4' energy: -44.023 flat angles C4'-P-C4' energy: -46.105 flat angles P-C4'-P energy: -38.565 tors. eta vs tors. theta energy: -56.579 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: 4, replica: 7 ===================================== Write number: 179 Temperature: 1.050000 Total energy: -677.339410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.339410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.339410 (E_RNA) where: Base-Base interactions energy: -455.225 where: short stacking energy: -206.236 Base-Backbone interact. energy: -0.787 local terms energy: -221.327233 where: bonds (distance) C4'-P energy: -40.735 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -53.271 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -58.758 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: 179 Temperature: 1.100000 Total energy: -605.241329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.241329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.241329 (E_RNA) where: Base-Base interactions energy: -405.253 where: short stacking energy: -178.881 Base-Backbone interact. energy: -0.103 local terms energy: -199.886100 where: bonds (distance) C4'-P energy: -37.021 bonds (distance) P-C4' energy: -45.531 flat angles C4'-P-C4' energy: -42.612 flat angles P-C4'-P energy: -22.766 tors. eta vs tors. theta energy: -51.957 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: 6, replica: 3 ===================================== Write number: 179 Temperature: 1.150000 Total energy: -593.068844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.068844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.068844 (E_RNA) where: Base-Base interactions energy: -404.141 where: short stacking energy: -178.274 Base-Backbone interact. energy: 0.805 local terms energy: -189.733709 where: bonds (distance) C4'-P energy: -30.439 bonds (distance) P-C4' energy: -40.416 flat angles C4'-P-C4' energy: -46.932 flat angles P-C4'-P energy: -20.529 tors. eta vs tors. theta energy: -51.418 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: 7, replica: 1 ===================================== Write number: 179 Temperature: 1.200000 Total energy: -381.488210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.488210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.488210 (E_RNA) where: Base-Base interactions energy: -222.345 where: short stacking energy: -125.360 Base-Backbone interact. energy: -0.647 local terms energy: -158.496485 where: bonds (distance) C4'-P energy: -40.399 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -37.814 flat angles P-C4'-P energy: -11.439 tors. eta vs tors. theta energy: -25.028 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: 6 ===================================== Write number: 179 Temperature: 1.250000 Total energy: -442.233417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.233417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.233417 (E_RNA) where: Base-Base interactions energy: -292.206 where: short stacking energy: -125.980 Base-Backbone interact. energy: -0.898 local terms energy: -149.129248 where: bonds (distance) C4'-P energy: -37.663 bonds (distance) P-C4' energy: -34.035 flat angles C4'-P-C4' energy: -40.963 flat angles P-C4'-P energy: -20.425 tors. eta vs tors. theta energy: -16.043 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: 9, replica: 5 ===================================== Write number: 179 Temperature: 1.300000 Total energy: -299.360815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.360815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.360815 (E_RNA) where: Base-Base interactions energy: -152.761 where: short stacking energy: -94.785 Base-Backbone interact. energy: 0.167 local terms energy: -146.766840 where: bonds (distance) C4'-P energy: -34.182 bonds (distance) P-C4' energy: -43.954 flat angles C4'-P-C4' energy: -35.838 flat angles P-C4'-P energy: -21.072 tors. eta vs tors. theta energy: -11.720 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: 10, replica: 2 ===================================== Write number: 179 Temperature: 1.350000 Total energy: -199.370602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.370602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.370602 (E_RNA) where: Base-Base interactions energy: -73.249 where: short stacking energy: -58.171 Base-Backbone interact. energy: 1.053 local terms energy: -127.174970 where: bonds (distance) C4'-P energy: -37.787 bonds (distance) P-C4' energy: -43.048 flat angles C4'-P-C4' energy: -29.227 flat angles P-C4'-P energy: -25.494 tors. eta vs tors. theta energy: 8.381 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: 10 ===================================== Write number: 180 Temperature: 0.900000 Total energy: -795.901316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.901316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.901316 (E_RNA) where: Base-Base interactions energy: -545.461 where: short stacking energy: -227.186 Base-Backbone interact. energy: -1.655 local terms energy: -248.785460 where: bonds (distance) C4'-P energy: -46.200 bonds (distance) P-C4' energy: -49.969 flat angles C4'-P-C4' energy: -49.096 flat angles P-C4'-P energy: -36.805 tors. eta vs tors. theta energy: -66.716 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: 2, replica: 8 ===================================== Write number: 180 Temperature: 0.950000 Total energy: -762.780848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.780848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.780848 (E_RNA) where: Base-Base interactions energy: -512.703 where: short stacking energy: -233.771 Base-Backbone interact. energy: -1.038 local terms energy: -249.040450 where: bonds (distance) C4'-P energy: -47.205 bonds (distance) P-C4' energy: -39.547 flat angles C4'-P-C4' energy: -53.467 flat angles P-C4'-P energy: -36.558 tors. eta vs tors. theta energy: -72.263 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: 3, replica: 7 ===================================== Write number: 180 Temperature: 1.000000 Total energy: -696.194202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.194202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.194202 (E_RNA) where: Base-Base interactions energy: -469.955 where: short stacking energy: -207.526 Base-Backbone interact. energy: -0.479 local terms energy: -225.760637 where: bonds (distance) C4'-P energy: -46.381 bonds (distance) P-C4' energy: -45.419 flat angles C4'-P-C4' energy: -43.376 flat angles P-C4'-P energy: -30.433 tors. eta vs tors. theta energy: -60.152 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: 4, replica: 9 ===================================== Write number: 180 Temperature: 1.050000 Total energy: -700.715837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.715837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.715837 (E_RNA) where: Base-Base interactions energy: -478.884 where: short stacking energy: -205.136 Base-Backbone interact. energy: 1.502 local terms energy: -223.333899 where: bonds (distance) C4'-P energy: -47.824 bonds (distance) P-C4' energy: -42.427 flat angles C4'-P-C4' energy: -44.962 flat angles P-C4'-P energy: -29.819 tors. eta vs tors. theta energy: -58.302 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: 5, replica: 4 ===================================== Write number: 180 Temperature: 1.100000 Total energy: -603.330178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.330178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.330178 (E_RNA) where: Base-Base interactions energy: -401.471 where: short stacking energy: -175.960 Base-Backbone interact. energy: -0.454 local terms energy: -201.404569 where: bonds (distance) C4'-P energy: -43.695 bonds (distance) P-C4' energy: -40.989 flat angles C4'-P-C4' energy: -47.888 flat angles P-C4'-P energy: -27.274 tors. eta vs tors. theta energy: -41.559 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 180 Temperature: 1.150000 Total energy: -589.462551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.462551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.462551 (E_RNA) where: Base-Base interactions energy: -391.686 where: short stacking energy: -176.718 Base-Backbone interact. energy: -0.396 local terms energy: -197.379723 where: bonds (distance) C4'-P energy: -37.006 bonds (distance) P-C4' energy: -39.515 flat angles C4'-P-C4' energy: -39.491 flat angles P-C4'-P energy: -32.393 tors. eta vs tors. theta energy: -48.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 180 Temperature: 1.200000 Total energy: -430.808495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.808495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.808495 (E_RNA) where: Base-Base interactions energy: -249.442 where: short stacking energy: -134.136 Base-Backbone interact. energy: -2.037 local terms energy: -179.329885 where: bonds (distance) C4'-P energy: -34.888 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -47.765 flat angles P-C4'-P energy: -26.657 tors. eta vs tors. theta energy: -26.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 6 ===================================== Write number: 180 Temperature: 1.250000 Total energy: -389.829832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.829832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.829832 (E_RNA) where: Base-Base interactions energy: -232.453 where: short stacking energy: -118.445 Base-Backbone interact. energy: 0.214 local terms energy: -157.590432 where: bonds (distance) C4'-P energy: -41.421 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -32.091 flat angles P-C4'-P energy: -22.554 tors. eta vs tors. theta energy: -17.614 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: 180 Temperature: 1.300000 Total energy: -274.174218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.174218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.174218 (E_RNA) where: Base-Base interactions energy: -138.761 where: short stacking energy: -89.065 Base-Backbone interact. energy: -0.388 local terms energy: -135.025895 where: bonds (distance) C4'-P energy: -41.866 bonds (distance) P-C4' energy: -36.435 flat angles C4'-P-C4' energy: -23.236 flat angles P-C4'-P energy: -24.115 tors. eta vs tors. theta energy: -9.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 180 Temperature: 1.350000 Total energy: -198.148983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.148983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.148983 (E_RNA) where: Base-Base interactions energy: -65.868 where: short stacking energy: -51.465 Base-Backbone interact. energy: -0.385 local terms energy: -131.896083 where: bonds (distance) C4'-P energy: -36.901 bonds (distance) P-C4' energy: -32.862 flat angles C4'-P-C4' energy: -39.648 flat angles P-C4'-P energy: -19.952 tors. eta vs tors. theta energy: -2.532 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 181 Temperature: 0.900000 Total energy: -783.998547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.998547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.998547 (E_RNA) where: Base-Base interactions energy: -525.525 where: short stacking energy: -226.320 Base-Backbone interact. energy: -0.618 local terms energy: -257.856151 where: bonds (distance) C4'-P energy: -50.086 bonds (distance) P-C4' energy: -47.628 flat angles C4'-P-C4' energy: -52.860 flat angles P-C4'-P energy: -36.169 tors. eta vs tors. theta energy: -71.113 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: 2, replica: 8 ===================================== Write number: 181 Temperature: 0.950000 Total energy: -749.872818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.872818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.872818 (E_RNA) where: Base-Base interactions energy: -528.902 where: short stacking energy: -229.302 Base-Backbone interact. energy: -0.441 local terms energy: -220.529884 where: bonds (distance) C4'-P energy: -28.112 bonds (distance) P-C4' energy: -42.127 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -35.303 tors. eta vs tors. theta energy: -66.355 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: 7 ===================================== Write number: 181 Temperature: 1.000000 Total energy: -711.028323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.028323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.028323 (E_RNA) where: Base-Base interactions energy: -487.349 where: short stacking energy: -211.326 Base-Backbone interact. energy: -1.552 local terms energy: -222.128139 where: bonds (distance) C4'-P energy: -37.551 bonds (distance) P-C4' energy: -38.106 flat angles C4'-P-C4' energy: -49.943 flat angles P-C4'-P energy: -33.142 tors. eta vs tors. theta energy: -63.387 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: 9 ===================================== Write number: 181 Temperature: 1.050000 Total energy: -689.705452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.705452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.705452 (E_RNA) where: Base-Base interactions energy: -477.211 where: short stacking energy: -209.790 Base-Backbone interact. energy: 0.555 local terms energy: -213.049157 where: bonds (distance) C4'-P energy: -33.684 bonds (distance) P-C4' energy: -39.056 flat angles C4'-P-C4' energy: -51.966 flat angles P-C4'-P energy: -28.774 tors. eta vs tors. theta energy: -59.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 181 Temperature: 1.100000 Total energy: -593.398989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.398989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.398989 (E_RNA) where: Base-Base interactions energy: -394.154 where: short stacking energy: -185.740 Base-Backbone interact. energy: 1.504 local terms energy: -200.749648 where: bonds (distance) C4'-P energy: -40.687 bonds (distance) P-C4' energy: -38.863 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -28.696 tors. eta vs tors. theta energy: -50.724 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: 3 ===================================== Write number: 181 Temperature: 1.150000 Total energy: -592.975086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.975086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.975086 (E_RNA) where: Base-Base interactions energy: -398.631 where: short stacking energy: -190.853 Base-Backbone interact. energy: -1.233 local terms energy: -193.111422 where: bonds (distance) C4'-P energy: -32.865 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -25.742 tors. eta vs tors. theta energy: -51.469 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: 7, replica: 1 ===================================== Write number: 181 Temperature: 1.200000 Total energy: -381.508891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.508891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.508891 (E_RNA) where: Base-Base interactions energy: -228.795 where: short stacking energy: -106.545 Base-Backbone interact. energy: -1.398 local terms energy: -151.315970 where: bonds (distance) C4'-P energy: -40.789 bonds (distance) P-C4' energy: -41.350 flat angles C4'-P-C4' energy: -32.289 flat angles P-C4'-P energy: -22.236 tors. eta vs tors. theta energy: -14.653 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: 6 ===================================== Write number: 181 Temperature: 1.250000 Total energy: -393.430301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.430301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.430301 (E_RNA) where: Base-Base interactions energy: -244.838 where: short stacking energy: -101.396 Base-Backbone interact. energy: 0.405 local terms energy: -148.997869 where: bonds (distance) C4'-P energy: -29.195 bonds (distance) P-C4' energy: -35.621 flat angles C4'-P-C4' energy: -46.181 flat angles P-C4'-P energy: -20.917 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: 9, replica: 5 ===================================== Write number: 181 Temperature: 1.300000 Total energy: -292.401150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.401150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.401150 (E_RNA) where: Base-Base interactions energy: -145.550 where: short stacking energy: -86.801 Base-Backbone interact. energy: -0.119 local terms energy: -146.732018 where: bonds (distance) C4'-P energy: -35.639 bonds (distance) P-C4' energy: -45.153 flat angles C4'-P-C4' energy: -37.182 flat angles P-C4'-P energy: -26.150 tors. eta vs tors. theta energy: -2.609 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: 10, replica: 2 ===================================== Write number: 181 Temperature: 1.350000 Total energy: -240.465045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.465045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.465045 (E_RNA) where: Base-Base interactions energy: -110.104 where: short stacking energy: -56.202 Base-Backbone interact. energy: -0.646 local terms energy: -129.714826 where: bonds (distance) C4'-P energy: -33.074 bonds (distance) P-C4' energy: -46.082 flat angles C4'-P-C4' energy: -34.978 flat angles P-C4'-P energy: -10.265 tors. eta vs tors. theta energy: -5.316 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: 1, replica: 10 ===================================== Write number: 182 Temperature: 0.900000 Total energy: -761.539502 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.539502 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.539502 (E_RNA) where: Base-Base interactions energy: -520.548 where: short stacking energy: -214.081 Base-Backbone interact. energy: 1.806 local terms energy: -242.797281 where: bonds (distance) C4'-P energy: -48.226 bonds (distance) P-C4' energy: -45.054 flat angles C4'-P-C4' energy: -51.652 flat angles P-C4'-P energy: -31.526 tors. eta vs tors. theta energy: -66.338 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: 2, replica: 8 ===================================== Write number: 182 Temperature: 0.950000 Total energy: -751.765088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.765088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.765088 (E_RNA) where: Base-Base interactions energy: -510.644 where: short stacking energy: -234.831 Base-Backbone interact. energy: -0.628 local terms energy: -240.493672 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -48.141 flat angles C4'-P-C4' energy: -52.777 flat angles P-C4'-P energy: -36.202 tors. eta vs tors. theta energy: -64.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 7 ===================================== Write number: 182 Temperature: 1.000000 Total energy: -701.107321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.107321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.107321 (E_RNA) where: Base-Base interactions energy: -463.725 where: short stacking energy: -210.804 Base-Backbone interact. energy: -0.499 local terms energy: -236.883739 where: bonds (distance) C4'-P energy: -45.352 bonds (distance) P-C4' energy: -44.224 flat angles C4'-P-C4' energy: -44.200 flat angles P-C4'-P energy: -38.321 tors. eta vs tors. theta energy: -64.787 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: 4, replica: 9 ===================================== Write number: 182 Temperature: 1.050000 Total energy: -667.184534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.184534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.184534 (E_RNA) where: Base-Base interactions energy: -458.221 where: short stacking energy: -189.335 Base-Backbone interact. energy: -0.601 local terms energy: -208.362030 where: bonds (distance) C4'-P energy: -35.910 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -51.800 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -47.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 182 Temperature: 1.100000 Total energy: -593.978125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.978125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.978125 (E_RNA) where: Base-Base interactions energy: -386.382 where: short stacking energy: -173.637 Base-Backbone interact. energy: -0.743 local terms energy: -206.853428 where: bonds (distance) C4'-P energy: -41.365 bonds (distance) P-C4' energy: -35.176 flat angles C4'-P-C4' energy: -45.655 flat angles P-C4'-P energy: -36.984 tors. eta vs tors. theta energy: -47.674 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 182 Temperature: 1.150000 Total energy: -572.746866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.746866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.746866 (E_RNA) where: Base-Base interactions energy: -390.811 where: short stacking energy: -188.123 Base-Backbone interact. energy: -0.494 local terms energy: -181.441913 where: bonds (distance) C4'-P energy: -28.601 bonds (distance) P-C4' energy: -35.039 flat angles C4'-P-C4' energy: -48.747 flat angles P-C4'-P energy: -21.409 tors. eta vs tors. theta energy: -47.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 182 Temperature: 1.200000 Total energy: -432.985634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.985634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.985634 (E_RNA) where: Base-Base interactions energy: -255.660 where: short stacking energy: -113.571 Base-Backbone interact. energy: -1.061 local terms energy: -176.264970 where: bonds (distance) C4'-P energy: -33.302 bonds (distance) P-C4' energy: -51.665 flat angles C4'-P-C4' energy: -37.962 flat angles P-C4'-P energy: -30.395 tors. eta vs tors. theta energy: -22.941 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: 8, replica: 1 ===================================== Write number: 182 Temperature: 1.250000 Total energy: -388.990096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.990096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.990096 (E_RNA) where: Base-Base interactions energy: -219.770 where: short stacking energy: -119.698 Base-Backbone interact. energy: -2.010 local terms energy: -167.209362 where: bonds (distance) C4'-P energy: -39.401 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -37.673 flat angles P-C4'-P energy: -22.756 tors. eta vs tors. theta energy: -24.271 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: 9, replica: 5 ===================================== Write number: 182 Temperature: 1.300000 Total energy: -278.895147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.895147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.895147 (E_RNA) where: Base-Base interactions energy: -143.495 where: short stacking energy: -86.606 Base-Backbone interact. energy: -0.802 local terms energy: -134.598171 where: bonds (distance) C4'-P energy: -37.432 bonds (distance) P-C4' energy: -33.194 flat angles C4'-P-C4' energy: -36.252 flat angles P-C4'-P energy: -21.566 tors. eta vs tors. theta energy: -6.154 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: 2 ===================================== Write number: 182 Temperature: 1.350000 Total energy: -190.310449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.310449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.310449 (E_RNA) where: Base-Base interactions energy: -67.624 where: short stacking energy: -58.046 Base-Backbone interact. energy: -0.497 local terms energy: -122.189440 where: bonds (distance) C4'-P energy: -36.509 bonds (distance) P-C4' energy: -35.101 flat angles C4'-P-C4' energy: -34.090 flat angles P-C4'-P energy: -17.154 tors. eta vs tors. theta energy: 0.664 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: 1, replica: 10 ===================================== Write number: 183 Temperature: 0.900000 Total energy: -757.041302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.041302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.041302 (E_RNA) where: Base-Base interactions energy: -520.345 where: short stacking energy: -206.128 Base-Backbone interact. energy: -1.456 local terms energy: -235.240058 where: bonds (distance) C4'-P energy: -46.676 bonds (distance) P-C4' energy: -43.639 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -29.529 tors. eta vs tors. theta energy: -65.851 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: 8 ===================================== Write number: 183 Temperature: 0.950000 Total energy: -755.566053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.566053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.566053 (E_RNA) where: Base-Base interactions energy: -496.518 where: short stacking energy: -236.443 Base-Backbone interact. energy: -1.419 local terms energy: -257.628972 where: bonds (distance) C4'-P energy: -54.635 bonds (distance) P-C4' energy: -49.302 flat angles C4'-P-C4' energy: -51.099 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -69.146 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: 3, replica: 7 ===================================== Write number: 183 Temperature: 1.000000 Total energy: -681.196157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.196157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.196157 (E_RNA) where: Base-Base interactions energy: -467.971 where: short stacking energy: -195.515 Base-Backbone interact. energy: -1.227 local terms energy: -211.998370 where: bonds (distance) C4'-P energy: -36.588 bonds (distance) P-C4' energy: -44.395 flat angles C4'-P-C4' energy: -42.637 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -58.262 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: 4, replica: 9 ===================================== Write number: 183 Temperature: 1.050000 Total energy: -680.106504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.106504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.106504 (E_RNA) where: Base-Base interactions energy: -451.659 where: short stacking energy: -205.711 Base-Backbone interact. energy: 0.173 local terms energy: -228.621098 where: bonds (distance) C4'-P energy: -42.056 bonds (distance) P-C4' energy: -41.558 flat angles C4'-P-C4' energy: -44.643 flat angles P-C4'-P energy: -35.013 tors. eta vs tors. theta energy: -65.350 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: 5, replica: 4 ===================================== Write number: 183 Temperature: 1.100000 Total energy: -571.727606 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.727606 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.727606 (E_RNA) where: Base-Base interactions energy: -361.321 where: short stacking energy: -158.660 Base-Backbone interact. energy: -0.998 local terms energy: -209.408337 where: bonds (distance) C4'-P energy: -50.058 bonds (distance) P-C4' energy: -50.102 flat angles C4'-P-C4' energy: -42.538 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -42.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 183 Temperature: 1.150000 Total energy: -585.691372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.691372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.691372 (E_RNA) where: Base-Base interactions energy: -387.782 where: short stacking energy: -178.004 Base-Backbone interact. energy: -0.793 local terms energy: -197.116378 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -39.785 flat angles P-C4'-P energy: -30.775 tors. eta vs tors. theta energy: -47.103 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: 7, replica: 6 ===================================== Write number: 183 Temperature: 1.200000 Total energy: -404.439564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -404.439564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -404.439564 (E_RNA) where: Base-Base interactions energy: -242.895 where: short stacking energy: -113.545 Base-Backbone interact. energy: -1.272 local terms energy: -160.272382 where: bonds (distance) C4'-P energy: -40.366 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -38.500 flat angles P-C4'-P energy: -23.622 tors. eta vs tors. theta energy: -19.516 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: 8, replica: 1 ===================================== Write number: 183 Temperature: 1.250000 Total energy: -382.966596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.966596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.966596 (E_RNA) where: Base-Base interactions energy: -216.306 where: short stacking energy: -112.578 Base-Backbone interact. energy: -1.586 local terms energy: -165.074109 where: bonds (distance) C4'-P energy: -30.166 bonds (distance) P-C4' energy: -38.244 flat angles C4'-P-C4' energy: -43.453 flat angles P-C4'-P energy: -20.720 tors. eta vs tors. theta energy: -32.491 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: 5 ===================================== Write number: 183 Temperature: 1.300000 Total energy: -282.027411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.027411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.027411 (E_RNA) where: Base-Base interactions energy: -156.259 where: short stacking energy: -99.647 Base-Backbone interact. energy: 1.400 local terms energy: -127.168933 where: bonds (distance) C4'-P energy: -35.659 bonds (distance) P-C4' energy: -20.863 flat angles C4'-P-C4' energy: -36.302 flat angles P-C4'-P energy: -26.945 tors. eta vs tors. theta energy: -7.400 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: 10, replica: 2 ===================================== Write number: 183 Temperature: 1.350000 Total energy: -197.921755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.921755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.921755 (E_RNA) where: Base-Base interactions energy: -70.297 where: short stacking energy: -69.098 Base-Backbone interact. energy: -0.298 local terms energy: -127.326349 where: bonds (distance) C4'-P energy: -41.004 bonds (distance) P-C4' energy: -44.071 flat angles C4'-P-C4' energy: -17.887 flat angles P-C4'-P energy: -22.498 tors. eta vs tors. theta energy: -1.866 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: 10 ===================================== Write number: 184 Temperature: 0.900000 Total energy: -765.470627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.470627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.470627 (E_RNA) where: Base-Base interactions energy: -526.488 where: short stacking energy: -227.092 Base-Backbone interact. energy: -0.743 local terms energy: -238.239751 where: bonds (distance) C4'-P energy: -36.591 bonds (distance) P-C4' energy: -44.759 flat angles C4'-P-C4' energy: -52.072 flat angles P-C4'-P energy: -39.814 tors. eta vs tors. theta energy: -65.004 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: 8 ===================================== Write number: 184 Temperature: 0.950000 Total energy: -749.621781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.621781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.621781 (E_RNA) where: Base-Base interactions energy: -520.262 where: short stacking energy: -230.648 Base-Backbone interact. energy: -0.381 local terms energy: -228.978736 where: bonds (distance) C4'-P energy: -41.028 bonds (distance) P-C4' energy: -43.089 flat angles C4'-P-C4' energy: -43.119 flat angles P-C4'-P energy: -35.672 tors. eta vs tors. theta energy: -66.070 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: 3, replica: 7 ===================================== Write number: 184 Temperature: 1.000000 Total energy: -701.687701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.687701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.687701 (E_RNA) where: Base-Base interactions energy: -472.584 where: short stacking energy: -206.073 Base-Backbone interact. energy: -0.645 local terms energy: -228.459557 where: bonds (distance) C4'-P energy: -37.012 bonds (distance) P-C4' energy: -41.670 flat angles C4'-P-C4' energy: -46.694 flat angles P-C4'-P energy: -38.640 tors. eta vs tors. theta energy: -64.444 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: 9 ===================================== Write number: 184 Temperature: 1.050000 Total energy: -695.616033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.616033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.616033 (E_RNA) where: Base-Base interactions energy: -463.352 where: short stacking energy: -196.017 Base-Backbone interact. energy: -1.440 local terms energy: -230.824297 where: bonds (distance) C4'-P energy: -50.358 bonds (distance) P-C4' energy: -39.959 flat angles C4'-P-C4' energy: -48.422 flat angles P-C4'-P energy: -29.061 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: 5, replica: 3 ===================================== Write number: 184 Temperature: 1.100000 Total energy: -625.744855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.744855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.744855 (E_RNA) where: Base-Base interactions energy: -414.763 where: short stacking energy: -180.061 Base-Backbone interact. energy: -1.792 local terms energy: -209.189767 where: bonds (distance) C4'-P energy: -41.923 bonds (distance) P-C4' energy: -43.830 flat angles C4'-P-C4' energy: -40.619 flat angles P-C4'-P energy: -30.941 tors. eta vs tors. theta energy: -51.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 184 Temperature: 1.150000 Total energy: -566.636458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.636458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.636458 (E_RNA) where: Base-Base interactions energy: -367.055 where: short stacking energy: -167.722 Base-Backbone interact. energy: 2.999 local terms energy: -202.580714 where: bonds (distance) C4'-P energy: -35.229 bonds (distance) P-C4' energy: -45.097 flat angles C4'-P-C4' energy: -45.635 flat angles P-C4'-P energy: -26.862 tors. eta vs tors. theta energy: -49.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 184 Temperature: 1.200000 Total energy: -419.190441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.190441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.190441 (E_RNA) where: Base-Base interactions energy: -254.707 where: short stacking energy: -129.482 Base-Backbone interact. energy: -0.684 local terms energy: -163.799143 where: bonds (distance) C4'-P energy: -30.598 bonds (distance) P-C4' energy: -45.250 flat angles C4'-P-C4' energy: -37.987 flat angles P-C4'-P energy: -27.699 tors. eta vs tors. theta energy: -22.264 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: 8, replica: 1 ===================================== Write number: 184 Temperature: 1.250000 Total energy: -350.178745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.178745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.178745 (E_RNA) where: Base-Base interactions energy: -189.684 where: short stacking energy: -107.408 Base-Backbone interact. energy: -1.650 local terms energy: -158.844733 where: bonds (distance) C4'-P energy: -35.695 bonds (distance) P-C4' energy: -34.038 flat angles C4'-P-C4' energy: -36.664 flat angles P-C4'-P energy: -31.864 tors. eta vs tors. theta energy: -20.585 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 184 Temperature: 1.300000 Total energy: -316.541710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.541710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.541710 (E_RNA) where: Base-Base interactions energy: -164.622 where: short stacking energy: -109.771 Base-Backbone interact. energy: 0.112 local terms energy: -152.032321 where: bonds (distance) C4'-P energy: -32.880 bonds (distance) P-C4' energy: -32.994 flat angles C4'-P-C4' energy: -39.623 flat angles P-C4'-P energy: -21.903 tors. eta vs tors. theta energy: -24.631 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: 10, replica: 2 ===================================== Write number: 184 Temperature: 1.350000 Total energy: -215.916909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.916909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.916909 (E_RNA) where: Base-Base interactions energy: -83.190 where: short stacking energy: -80.391 Base-Backbone interact. energy: 2.180 local terms energy: -134.907473 where: bonds (distance) C4'-P energy: -42.674 bonds (distance) P-C4' energy: -41.942 flat angles C4'-P-C4' energy: -32.832 flat angles P-C4'-P energy: -16.457 tors. eta vs tors. theta energy: -1.003 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: 10 ===================================== Write number: 185 Temperature: 0.900000 Total energy: -754.843476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.843476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.843476 (E_RNA) where: Base-Base interactions energy: -514.078 where: short stacking energy: -212.128 Base-Backbone interact. energy: -1.421 local terms energy: -239.343893 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -48.081 flat angles C4'-P-C4' energy: -48.269 flat angles P-C4'-P energy: -34.090 tors. eta vs tors. theta energy: -65.147 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: 2, replica: 8 ===================================== Write number: 185 Temperature: 0.950000 Total energy: -754.012227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.012227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.012227 (E_RNA) where: Base-Base interactions energy: -498.254 where: short stacking energy: -218.048 Base-Backbone interact. energy: -1.232 local terms energy: -254.526210 where: bonds (distance) C4'-P energy: -49.683 bonds (distance) P-C4' energy: -45.362 flat angles C4'-P-C4' energy: -53.493 flat angles P-C4'-P energy: -44.207 tors. eta vs tors. theta energy: -61.782 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: 7 ===================================== Write number: 185 Temperature: 1.000000 Total energy: -686.691739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.691739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.691739 (E_RNA) where: Base-Base interactions energy: -457.629 where: short stacking energy: -206.007 Base-Backbone interact. energy: -0.189 local terms energy: -228.873314 where: bonds (distance) C4'-P energy: -34.455 bonds (distance) P-C4' energy: -50.248 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -37.221 tors. eta vs tors. theta energy: -58.726 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: 4, replica: 9 ===================================== Write number: 185 Temperature: 1.050000 Total energy: -673.695421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.695421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.695421 (E_RNA) where: Base-Base interactions energy: -461.160 where: short stacking energy: -190.713 Base-Backbone interact. energy: -0.856 local terms energy: -211.679367 where: bonds (distance) C4'-P energy: -34.357 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -41.440 flat angles P-C4'-P energy: -32.544 tors. eta vs tors. theta energy: -58.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 185 Temperature: 1.100000 Total energy: -625.697302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.697302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.697302 (E_RNA) where: Base-Base interactions energy: -424.078 where: short stacking energy: -187.817 Base-Backbone interact. energy: 2.587 local terms energy: -204.206686 where: bonds (distance) C4'-P energy: -46.900 bonds (distance) P-C4' energy: -30.902 flat angles C4'-P-C4' energy: -45.441 flat angles P-C4'-P energy: -32.853 tors. eta vs tors. theta energy: -48.111 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: 6, replica: 4 ===================================== Write number: 185 Temperature: 1.150000 Total energy: -573.812436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.812436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.812436 (E_RNA) where: Base-Base interactions energy: -370.084 where: short stacking energy: -164.577 Base-Backbone interact. energy: -0.466 local terms energy: -203.262379 where: bonds (distance) C4'-P energy: -43.237 bonds (distance) P-C4' energy: -42.416 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -26.126 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: 7, replica: 6 ===================================== Write number: 185 Temperature: 1.200000 Total energy: -459.493220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.493220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.493220 (E_RNA) where: Base-Base interactions energy: -296.069 where: short stacking energy: -139.162 Base-Backbone interact. energy: -0.580 local terms energy: -162.843901 where: bonds (distance) C4'-P energy: -38.562 bonds (distance) P-C4' energy: -30.855 flat angles C4'-P-C4' energy: -39.379 flat angles P-C4'-P energy: -24.860 tors. eta vs tors. theta energy: -29.188 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: 8, replica: 1 ===================================== Write number: 185 Temperature: 1.250000 Total energy: -349.370579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.370579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.370579 (E_RNA) where: Base-Base interactions energy: -188.757 where: short stacking energy: -115.035 Base-Backbone interact. energy: -0.490 local terms energy: -160.123509 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -40.156 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -13.703 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: 185 Temperature: 1.300000 Total energy: -331.856088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.856088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.856088 (E_RNA) where: Base-Base interactions energy: -183.789 where: short stacking energy: -100.169 Base-Backbone interact. energy: -0.073 local terms energy: -147.994119 where: bonds (distance) C4'-P energy: -31.389 bonds (distance) P-C4' energy: -40.622 flat angles C4'-P-C4' energy: -36.748 flat angles P-C4'-P energy: -19.136 tors. eta vs tors. theta energy: -20.098 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: 10, replica: 2 ===================================== Write number: 185 Temperature: 1.350000 Total energy: -192.293847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.293847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.293847 (E_RNA) where: Base-Base interactions energy: -63.745 where: short stacking energy: -52.628 Base-Backbone interact. energy: 2.073 local terms energy: -130.622268 where: bonds (distance) C4'-P energy: -35.072 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -33.832 flat angles P-C4'-P energy: -20.773 tors. eta vs tors. theta energy: -3.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 186 Temperature: 0.900000 Total energy: -747.954404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.954404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.954404 (E_RNA) where: Base-Base interactions energy: -515.481 where: short stacking energy: -215.779 Base-Backbone interact. energy: -0.793 local terms energy: -231.680310 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -51.399 flat angles C4'-P-C4' energy: -44.086 flat angles P-C4'-P energy: -34.735 tors. eta vs tors. theta energy: -62.979 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: 8 ===================================== Write number: 186 Temperature: 0.950000 Total energy: -739.645481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.645481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.645481 (E_RNA) where: Base-Base interactions energy: -501.832 where: short stacking energy: -235.353 Base-Backbone interact. energy: -0.881 local terms energy: -236.932189 where: bonds (distance) C4'-P energy: -39.041 bonds (distance) P-C4' energy: -45.841 flat angles C4'-P-C4' energy: -55.465 flat angles P-C4'-P energy: -29.606 tors. eta vs tors. theta energy: -66.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 186 Temperature: 1.000000 Total energy: -699.249856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.249856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.249856 (E_RNA) where: Base-Base interactions energy: -459.178 where: short stacking energy: -204.929 Base-Backbone interact. energy: -1.417 local terms energy: -238.655146 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -43.575 flat angles C4'-P-C4' energy: -51.042 flat angles P-C4'-P energy: -38.788 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: 7 ===================================== Write number: 186 Temperature: 1.050000 Total energy: -668.836008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.836008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.836008 (E_RNA) where: Base-Base interactions energy: -452.954 where: short stacking energy: -199.145 Base-Backbone interact. energy: -1.699 local terms energy: -214.182600 where: bonds (distance) C4'-P energy: -44.887 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -42.817 flat angles P-C4'-P energy: -26.422 tors. eta vs tors. theta energy: -56.680 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: 5, replica: 4 ===================================== Write number: 186 Temperature: 1.100000 Total energy: -603.362125 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.362125 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.362125 (E_RNA) where: Base-Base interactions energy: -403.888 where: short stacking energy: -193.646 Base-Backbone interact. energy: -1.372 local terms energy: -198.102647 where: bonds (distance) C4'-P energy: -36.451 bonds (distance) P-C4' energy: -40.000 flat angles C4'-P-C4' energy: -43.545 flat angles P-C4'-P energy: -27.320 tors. eta vs tors. theta energy: -50.787 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 3 ===================================== Write number: 186 Temperature: 1.150000 Total energy: -605.514254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.514254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.514254 (E_RNA) where: Base-Base interactions energy: -396.673 where: short stacking energy: -148.624 Base-Backbone interact. energy: -0.026 local terms energy: -208.814798 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -44.642 flat angles C4'-P-C4' energy: -43.562 flat angles P-C4'-P energy: -26.675 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: 7, replica: 6 ===================================== Write number: 186 Temperature: 1.200000 Total energy: -510.536497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.536497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.536497 (E_RNA) where: Base-Base interactions energy: -321.073 where: short stacking energy: -151.900 Base-Backbone interact. energy: -0.159 local terms energy: -189.304507 where: bonds (distance) C4'-P energy: -40.576 bonds (distance) P-C4' energy: -38.011 flat angles C4'-P-C4' energy: -47.168 flat angles P-C4'-P energy: -28.992 tors. eta vs tors. theta energy: -34.557 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: 8, replica: 1 ===================================== Write number: 186 Temperature: 1.250000 Total energy: -391.637362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.637362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.637362 (E_RNA) where: Base-Base interactions energy: -240.290 where: short stacking energy: -130.730 Base-Backbone interact. energy: -0.813 local terms energy: -150.534728 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -37.520 flat angles C4'-P-C4' energy: -41.982 flat angles P-C4'-P energy: -17.317 tors. eta vs tors. theta energy: -23.390 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 186 Temperature: 1.300000 Total energy: -223.898697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.898697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.898697 (E_RNA) where: Base-Base interactions energy: -83.404 where: short stacking energy: -81.955 Base-Backbone interact. energy: -0.905 local terms energy: -139.589489 where: bonds (distance) C4'-P energy: -48.558 bonds (distance) P-C4' energy: -26.418 flat angles C4'-P-C4' energy: -36.641 flat angles P-C4'-P energy: -14.847 tors. eta vs tors. theta energy: -13.126 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: 5 ===================================== Write number: 186 Temperature: 1.350000 Total energy: -272.821318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.821318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.821318 (E_RNA) where: Base-Base interactions energy: -138.609 where: short stacking energy: -84.222 Base-Backbone interact. energy: 2.033 local terms energy: -136.245108 where: bonds (distance) C4'-P energy: -34.328 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -36.533 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -4.594 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: 10 ===================================== Write number: 187 Temperature: 0.900000 Total energy: -755.051618 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.051618 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.051618 (E_RNA) where: Base-Base interactions energy: -507.546 where: short stacking energy: -222.571 Base-Backbone interact. energy: -1.360 local terms energy: -246.145377 where: bonds (distance) C4'-P energy: -41.811 bonds (distance) P-C4' energy: -47.530 flat angles C4'-P-C4' energy: -48.027 flat angles P-C4'-P energy: -38.940 tors. eta vs tors. theta energy: -69.837 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: 8 ===================================== Write number: 187 Temperature: 0.950000 Total energy: -752.560683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.560683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.560683 (E_RNA) where: Base-Base interactions energy: -502.186 where: short stacking energy: -237.816 Base-Backbone interact. energy: -0.169 local terms energy: -250.206041 where: bonds (distance) C4'-P energy: -43.528 bonds (distance) P-C4' energy: -49.132 flat angles C4'-P-C4' energy: -48.766 flat angles P-C4'-P energy: -41.894 tors. eta vs tors. theta energy: -66.886 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 187 Temperature: 1.000000 Total energy: -691.340252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.340252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.340252 (E_RNA) where: Base-Base interactions energy: -455.582 where: short stacking energy: -217.495 Base-Backbone interact. energy: 0.543 local terms energy: -236.300517 where: bonds (distance) C4'-P energy: -41.873 bonds (distance) P-C4' energy: -45.516 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -36.300 tors. eta vs tors. theta energy: -64.432 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: 7 ===================================== Write number: 187 Temperature: 1.050000 Total energy: -687.607193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.607193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.607193 (E_RNA) where: Base-Base interactions energy: -475.803 where: short stacking energy: -214.389 Base-Backbone interact. energy: -2.229 local terms energy: -209.574706 where: bonds (distance) C4'-P energy: -32.505 bonds (distance) P-C4' energy: -37.718 flat angles C4'-P-C4' energy: -54.044 flat angles P-C4'-P energy: -26.971 tors. eta vs tors. theta energy: -58.337 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: 4 ===================================== Write number: 187 Temperature: 1.100000 Total energy: -581.900560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.900560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.900560 (E_RNA) where: Base-Base interactions energy: -368.888 where: short stacking energy: -165.569 Base-Backbone interact. energy: -1.045 local terms energy: -211.967342 where: bonds (distance) C4'-P energy: -50.095 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -44.800 flat angles P-C4'-P energy: -29.935 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: 3 ===================================== Write number: 187 Temperature: 1.150000 Total energy: -636.237396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.237396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.237396 (E_RNA) where: Base-Base interactions energy: -430.170 where: short stacking energy: -185.459 Base-Backbone interact. energy: 1.222 local terms energy: -207.290003 where: bonds (distance) C4'-P energy: -37.328 bonds (distance) P-C4' energy: -46.695 flat angles C4'-P-C4' energy: -42.071 flat angles P-C4'-P energy: -20.807 tors. eta vs tors. theta energy: -60.389 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: 7, replica: 6 ===================================== Write number: 187 Temperature: 1.200000 Total energy: -512.154415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.154415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.154415 (E_RNA) where: Base-Base interactions energy: -316.005 where: short stacking energy: -154.672 Base-Backbone interact. energy: -0.548 local terms energy: -195.601674 where: bonds (distance) C4'-P energy: -36.204 bonds (distance) P-C4' energy: -46.991 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -26.071 tors. eta vs tors. theta energy: -38.683 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: 1 ===================================== Write number: 187 Temperature: 1.250000 Total energy: -391.299268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.299268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.299268 (E_RNA) where: Base-Base interactions energy: -214.912 where: short stacking energy: -111.948 Base-Backbone interact. energy: 1.521 local terms energy: -177.908685 where: bonds (distance) C4'-P energy: -38.643 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -47.404 flat angles P-C4'-P energy: -24.996 tors. eta vs tors. theta energy: -22.073 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: 9, replica: 2 ===================================== Write number: 187 Temperature: 1.300000 Total energy: -223.588673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.588673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.588673 (E_RNA) where: Base-Base interactions energy: -83.318 where: short stacking energy: -68.871 Base-Backbone interact. energy: 1.057 local terms energy: -141.328275 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -42.015 flat angles C4'-P-C4' energy: -41.416 flat angles P-C4'-P energy: -21.506 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: 10, replica: 5 ===================================== Write number: 187 Temperature: 1.350000 Total energy: -268.373820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.373820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.373820 (E_RNA) where: Base-Base interactions energy: -143.034 where: short stacking energy: -90.963 Base-Backbone interact. energy: -2.605 local terms energy: -122.735500 where: bonds (distance) C4'-P energy: -33.256 bonds (distance) P-C4' energy: -42.315 flat angles C4'-P-C4' energy: -25.888 flat angles P-C4'-P energy: -17.209 tors. eta vs tors. theta energy: -4.067 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: 1, replica: 10 ===================================== Write number: 188 Temperature: 0.900000 Total energy: -780.236175 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.236175 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.236175 (E_RNA) where: Base-Base interactions energy: -532.464 where: short stacking energy: -229.788 Base-Backbone interact. energy: -0.976 local terms energy: -246.796692 where: bonds (distance) C4'-P energy: -49.840 bonds (distance) P-C4' energy: -47.996 flat angles C4'-P-C4' energy: -52.542 flat angles P-C4'-P energy: -30.424 tors. eta vs tors. theta energy: -65.995 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: 8 ===================================== Write number: 188 Temperature: 0.950000 Total energy: -758.593369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.593369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.593369 (E_RNA) where: Base-Base interactions energy: -514.781 where: short stacking energy: -226.210 Base-Backbone interact. energy: -0.766 local terms energy: -243.046505 where: bonds (distance) C4'-P energy: -39.343 bonds (distance) P-C4' energy: -50.183 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -37.000 tors. eta vs tors. theta energy: -69.568 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: 9 ===================================== Write number: 188 Temperature: 1.000000 Total energy: -697.089156 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.089156 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.089156 (E_RNA) where: Base-Base interactions energy: -475.600 where: short stacking energy: -204.228 Base-Backbone interact. energy: -1.333 local terms energy: -220.155609 where: bonds (distance) C4'-P energy: -42.023 bonds (distance) P-C4' energy: -40.693 flat angles C4'-P-C4' energy: -44.719 flat angles P-C4'-P energy: -34.483 tors. eta vs tors. theta energy: -58.238 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: 7 ===================================== Write number: 188 Temperature: 1.050000 Total energy: -664.306280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.306280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.306280 (E_RNA) where: Base-Base interactions energy: -443.497 where: short stacking energy: -197.745 Base-Backbone interact. energy: -0.593 local terms energy: -220.215858 where: bonds (distance) C4'-P energy: -32.325 bonds (distance) P-C4' energy: -43.655 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -34.653 tors. eta vs tors. theta energy: -60.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 3 ===================================== Write number: 188 Temperature: 1.100000 Total energy: -641.473989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.473989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.473989 (E_RNA) where: Base-Base interactions energy: -429.499 where: short stacking energy: -184.839 Base-Backbone interact. energy: -0.442 local terms energy: -211.532655 where: bonds (distance) C4'-P energy: -47.429 bonds (distance) P-C4' energy: -41.773 flat angles C4'-P-C4' energy: -42.515 flat angles P-C4'-P energy: -33.258 tors. eta vs tors. theta energy: -46.559 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: 188 Temperature: 1.150000 Total energy: -579.455322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.455322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.455322 (E_RNA) where: Base-Base interactions energy: -387.049 where: short stacking energy: -169.687 Base-Backbone interact. energy: -0.598 local terms energy: -191.808821 where: bonds (distance) C4'-P energy: -40.965 bonds (distance) P-C4' energy: -42.824 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -23.711 tors. eta vs tors. theta energy: -44.174 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: 7, replica: 6 ===================================== Write number: 188 Temperature: 1.200000 Total energy: -479.715194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.715194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.715194 (E_RNA) where: Base-Base interactions energy: -300.830 where: short stacking energy: -146.642 Base-Backbone interact. energy: 0.227 local terms energy: -179.112361 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -43.004 flat angles C4'-P-C4' energy: -35.354 flat angles P-C4'-P energy: -27.250 tors. eta vs tors. theta energy: -34.172 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 188 Temperature: 1.250000 Total energy: -397.641594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.641594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.641594 (E_RNA) where: Base-Base interactions energy: -220.560 where: short stacking energy: -115.103 Base-Backbone interact. energy: -0.752 local terms energy: -176.329318 where: bonds (distance) C4'-P energy: -36.633 bonds (distance) P-C4' energy: -47.599 flat angles C4'-P-C4' energy: -39.863 flat angles P-C4'-P energy: -25.220 tors. eta vs tors. theta energy: -27.014 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: 9, replica: 5 ===================================== Write number: 188 Temperature: 1.300000 Total energy: -330.949269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.949269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.949269 (E_RNA) where: Base-Base interactions energy: -182.889 where: short stacking energy: -85.832 Base-Backbone interact. energy: -0.646 local terms energy: -147.414428 where: bonds (distance) C4'-P energy: -30.899 bonds (distance) P-C4' energy: -43.116 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -24.166 tors. eta vs tors. theta energy: -7.830 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: 2 ===================================== Write number: 188 Temperature: 1.350000 Total energy: -207.984775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.984775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.984775 (E_RNA) where: Base-Base interactions energy: -79.588 where: short stacking energy: -75.796 Base-Backbone interact. energy: -0.821 local terms energy: -127.576458 where: bonds (distance) C4'-P energy: -24.345 bonds (distance) P-C4' energy: -46.742 flat angles C4'-P-C4' energy: -35.277 flat angles P-C4'-P energy: -15.733 tors. eta vs tors. theta energy: -5.480 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: 1, replica: 10 ===================================== Write number: 189 Temperature: 0.900000 Total energy: -777.893020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.893020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.893020 (E_RNA) where: Base-Base interactions energy: -544.218 where: short stacking energy: -221.078 Base-Backbone interact. energy: -2.608 local terms energy: -231.067053 where: bonds (distance) C4'-P energy: -46.766 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -47.480 flat angles P-C4'-P energy: -28.660 tors. eta vs tors. theta energy: -68.569 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: 2, replica: 9 ===================================== Write number: 189 Temperature: 0.950000 Total energy: -710.079667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.079667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.079667 (E_RNA) where: Base-Base interactions energy: -481.598 where: short stacking energy: -214.940 Base-Backbone interact. energy: -0.312 local terms energy: -228.170075 where: bonds (distance) C4'-P energy: -37.224 bonds (distance) P-C4' energy: -43.783 flat angles C4'-P-C4' energy: -50.794 flat angles P-C4'-P energy: -40.360 tors. eta vs tors. theta energy: -56.009 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: 8 ===================================== Write number: 189 Temperature: 1.000000 Total energy: -748.177115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.177115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.177115 (E_RNA) where: Base-Base interactions energy: -523.730 where: short stacking energy: -234.452 Base-Backbone interact. energy: 0.231 local terms energy: -224.678423 where: bonds (distance) C4'-P energy: -40.380 bonds (distance) P-C4' energy: -40.228 flat angles C4'-P-C4' energy: -47.403 flat angles P-C4'-P energy: -30.723 tors. eta vs tors. theta energy: -65.945 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 189 Temperature: 1.050000 Total energy: -679.564272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.564272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.564272 (E_RNA) where: Base-Base interactions energy: -456.895 where: short stacking energy: -193.130 Base-Backbone interact. energy: -1.775 local terms energy: -220.894326 where: bonds (distance) C4'-P energy: -42.870 bonds (distance) P-C4' energy: -48.095 flat angles C4'-P-C4' energy: -47.753 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -52.768 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: 7 ===================================== Write number: 189 Temperature: 1.100000 Total energy: -664.935392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.935392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.935392 (E_RNA) where: Base-Base interactions energy: -436.827 where: short stacking energy: -199.499 Base-Backbone interact. energy: -0.379 local terms energy: -227.730016 where: bonds (distance) C4'-P energy: -41.670 bonds (distance) P-C4' energy: -42.182 flat angles C4'-P-C4' energy: -45.607 flat angles P-C4'-P energy: -39.255 tors. eta vs tors. theta energy: -59.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 189 Temperature: 1.150000 Total energy: -572.285700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285700 (E_RNA) where: Base-Base interactions energy: -377.259 where: short stacking energy: -156.201 Base-Backbone interact. energy: 0.531 local terms energy: -195.558438 where: bonds (distance) C4'-P energy: -36.874 bonds (distance) P-C4' energy: -42.246 flat angles C4'-P-C4' energy: -49.729 flat angles P-C4'-P energy: -35.585 tors. eta vs tors. theta energy: -31.124 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: 6 ===================================== Write number: 189 Temperature: 1.200000 Total energy: -475.744217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.744217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.744217 (E_RNA) where: Base-Base interactions energy: -294.873 where: short stacking energy: -141.874 Base-Backbone interact. energy: -0.448 local terms energy: -180.422710 where: bonds (distance) C4'-P energy: -45.478 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -36.690 flat angles P-C4'-P energy: -28.683 tors. eta vs tors. theta energy: -27.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 189 Temperature: 1.250000 Total energy: -345.484440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.484440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.484440 (E_RNA) where: Base-Base interactions energy: -191.906 where: short stacking energy: -92.220 Base-Backbone interact. energy: -0.931 local terms energy: -152.647602 where: bonds (distance) C4'-P energy: -29.863 bonds (distance) P-C4' energy: -43.878 flat angles C4'-P-C4' energy: -39.332 flat angles P-C4'-P energy: -25.927 tors. eta vs tors. theta energy: -13.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 189 Temperature: 1.300000 Total energy: -405.286603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.286603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.286603 (E_RNA) where: Base-Base interactions energy: -231.881 where: short stacking energy: -111.098 Base-Backbone interact. energy: -0.735 local terms energy: -172.670285 where: bonds (distance) C4'-P energy: -37.291 bonds (distance) P-C4' energy: -45.832 flat angles C4'-P-C4' energy: -48.035 flat angles P-C4'-P energy: -23.110 tors. eta vs tors. theta energy: -18.401 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: 10, replica: 2 ===================================== Write number: 189 Temperature: 1.350000 Total energy: -209.783919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.783919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.783919 (E_RNA) where: Base-Base interactions energy: -72.762 where: short stacking energy: -64.734 Base-Backbone interact. energy: -1.188 local terms energy: -135.833315 where: bonds (distance) C4'-P energy: -36.284 bonds (distance) P-C4' energy: -42.425 flat angles C4'-P-C4' energy: -33.711 flat angles P-C4'-P energy: -15.608 tors. eta vs tors. theta energy: -7.806 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: 10 ===================================== Write number: 190 Temperature: 0.900000 Total energy: -774.191739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.191739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.191739 (E_RNA) where: Base-Base interactions energy: -531.759 where: short stacking energy: -221.932 Base-Backbone interact. energy: -1.635 local terms energy: -240.798052 where: bonds (distance) C4'-P energy: -39.050 bonds (distance) P-C4' energy: -51.089 flat angles C4'-P-C4' energy: -51.134 flat angles P-C4'-P energy: -30.704 tors. eta vs tors. theta energy: -68.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 190 Temperature: 0.950000 Total energy: -717.440023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.440023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.440023 (E_RNA) where: Base-Base interactions energy: -496.906 where: short stacking energy: -213.538 Base-Backbone interact. energy: 0.043 local terms energy: -220.577834 where: bonds (distance) C4'-P energy: -47.547 bonds (distance) P-C4' energy: -44.388 flat angles C4'-P-C4' energy: -36.613 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -60.332 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 190 Temperature: 1.000000 Total energy: -743.947481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.947481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.947481 (E_RNA) where: Base-Base interactions energy: -506.881 where: short stacking energy: -213.469 Base-Backbone interact. energy: -0.349 local terms energy: -236.717447 where: bonds (distance) C4'-P energy: -43.337 bonds (distance) P-C4' energy: -41.176 flat angles C4'-P-C4' energy: -52.940 flat angles P-C4'-P energy: -32.707 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: 4, replica: 3 ===================================== Write number: 190 Temperature: 1.050000 Total energy: -670.348931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.348931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.348931 (E_RNA) where: Base-Base interactions energy: -459.951 where: short stacking energy: -187.209 Base-Backbone interact. energy: 3.220 local terms energy: -213.617866 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -51.141 flat angles C4'-P-C4' energy: -39.042 flat angles P-C4'-P energy: -34.270 tors. eta vs tors. theta energy: -52.765 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: 7 ===================================== Write number: 190 Temperature: 1.100000 Total energy: -661.084884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.084884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.084884 (E_RNA) where: Base-Base interactions energy: -449.717 where: short stacking energy: -204.084 Base-Backbone interact. energy: 0.464 local terms energy: -211.831140 where: bonds (distance) C4'-P energy: -36.763 bonds (distance) P-C4' energy: -36.133 flat angles C4'-P-C4' energy: -45.831 flat angles P-C4'-P energy: -32.696 tors. eta vs tors. theta energy: -60.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 190 Temperature: 1.150000 Total energy: -570.241454 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.241454 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.241454 (E_RNA) where: Base-Base interactions energy: -392.753 where: short stacking energy: -181.851 Base-Backbone interact. energy: 0.251 local terms energy: -177.739519 where: bonds (distance) C4'-P energy: -35.577 bonds (distance) P-C4' energy: -39.373 flat angles C4'-P-C4' energy: -44.544 flat angles P-C4'-P energy: -18.993 tors. eta vs tors. theta energy: -39.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 190 Temperature: 1.200000 Total energy: -518.559686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.559686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.559686 (E_RNA) where: Base-Base interactions energy: -341.829 where: short stacking energy: -145.353 Base-Backbone interact. energy: 2.405 local terms energy: -179.135647 where: bonds (distance) C4'-P energy: -38.216 bonds (distance) P-C4' energy: -42.141 flat angles C4'-P-C4' energy: -42.428 flat angles P-C4'-P energy: -25.822 tors. eta vs tors. theta energy: -30.529 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: 1 ===================================== Write number: 190 Temperature: 1.250000 Total energy: -378.003579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -378.003579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -378.003579 (E_RNA) where: Base-Base interactions energy: -240.636 where: short stacking energy: -106.642 Base-Backbone interact. energy: -0.073 local terms energy: -137.294137 where: bonds (distance) C4'-P energy: -33.181 bonds (distance) P-C4' energy: -30.628 flat angles C4'-P-C4' energy: -37.565 flat angles P-C4'-P energy: -21.163 tors. eta vs tors. theta energy: -14.757 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: 5 ===================================== Write number: 190 Temperature: 1.300000 Total energy: -440.751885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -440.751885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -440.751885 (E_RNA) where: Base-Base interactions energy: -287.035 where: short stacking energy: -112.868 Base-Backbone interact. energy: -0.026 local terms energy: -153.691308 where: bonds (distance) C4'-P energy: -37.616 bonds (distance) P-C4' energy: -38.476 flat angles C4'-P-C4' energy: -35.076 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -21.278 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: 10, replica: 2 ===================================== Write number: 190 Temperature: 1.350000 Total energy: -191.131147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.131147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.131147 (E_RNA) where: Base-Base interactions energy: -70.469 where: short stacking energy: -66.201 Base-Backbone interact. energy: -0.947 local terms energy: -119.715072 where: bonds (distance) C4'-P energy: -37.275 bonds (distance) P-C4' energy: -32.009 flat angles C4'-P-C4' energy: -32.462 flat angles P-C4'-P energy: -21.478 tors. eta vs tors. theta energy: 3.508 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: 1, replica: 10 ===================================== Write number: 191 Temperature: 0.900000 Total energy: -756.961213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.961213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.961213 (E_RNA) where: Base-Base interactions energy: -525.018 where: short stacking energy: -221.821 Base-Backbone interact. energy: -0.472 local terms energy: -231.471099 where: bonds (distance) C4'-P energy: -44.828 bonds (distance) P-C4' energy: -40.706 flat angles C4'-P-C4' energy: -43.188 flat angles P-C4'-P energy: -32.979 tors. eta vs tors. theta energy: -69.769 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: 8 ===================================== Write number: 191 Temperature: 0.950000 Total energy: -746.246864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.246864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.246864 (E_RNA) where: Base-Base interactions energy: -506.457 where: short stacking energy: -226.141 Base-Backbone interact. energy: -0.590 local terms energy: -239.200506 where: bonds (distance) C4'-P energy: -45.852 bonds (distance) P-C4' energy: -42.703 flat angles C4'-P-C4' energy: -49.685 flat angles P-C4'-P energy: -32.196 tors. eta vs tors. theta energy: -68.765 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: 9 ===================================== Write number: 191 Temperature: 1.000000 Total energy: -704.613936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.613936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.613936 (E_RNA) where: Base-Base interactions energy: -475.466 where: short stacking energy: -177.149 Base-Backbone interact. energy: -1.589 local terms energy: -227.558876 where: bonds (distance) C4'-P energy: -44.819 bonds (distance) P-C4' energy: -48.935 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -30.453 tors. eta vs tors. theta energy: -55.933 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 191 Temperature: 1.050000 Total energy: -679.657291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.657291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.657291 (E_RNA) where: Base-Base interactions energy: -459.924 where: short stacking energy: -193.846 Base-Backbone interact. energy: 1.514 local terms energy: -221.247325 where: bonds (distance) C4'-P energy: -39.542 bonds (distance) P-C4' energy: -40.938 flat angles C4'-P-C4' energy: -48.130 flat angles P-C4'-P energy: -36.938 tors. eta vs tors. theta energy: -55.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 191 Temperature: 1.100000 Total energy: -652.327447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.327447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.327447 (E_RNA) where: Base-Base interactions energy: -437.440 where: short stacking energy: -189.801 Base-Backbone interact. energy: -0.554 local terms energy: -214.333395 where: bonds (distance) C4'-P energy: -42.671 bonds (distance) P-C4' energy: -42.187 flat angles C4'-P-C4' energy: -45.684 flat angles P-C4'-P energy: -28.387 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: 6 ===================================== Write number: 191 Temperature: 1.150000 Total energy: -537.708060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.708060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.708060 (E_RNA) where: Base-Base interactions energy: -334.703 where: short stacking energy: -149.575 Base-Backbone interact. energy: -0.500 local terms energy: -202.505496 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -48.808 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -28.979 tors. eta vs tors. theta energy: -34.715 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: 7, replica: 4 ===================================== Write number: 191 Temperature: 1.200000 Total energy: -566.088713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.088713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.088713 (E_RNA) where: Base-Base interactions energy: -377.759 where: short stacking energy: -160.960 Base-Backbone interact. energy: -0.545 local terms energy: -187.785232 where: bonds (distance) C4'-P energy: -48.100 bonds (distance) P-C4' energy: -40.540 flat angles C4'-P-C4' energy: -42.077 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -35.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 191 Temperature: 1.250000 Total energy: -481.967426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.967426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.967426 (E_RNA) where: Base-Base interactions energy: -324.322 where: short stacking energy: -137.838 Base-Backbone interact. energy: 1.853 local terms energy: -159.498572 where: bonds (distance) C4'-P energy: -32.940 bonds (distance) P-C4' energy: -35.966 flat angles C4'-P-C4' energy: -40.281 flat angles P-C4'-P energy: -27.474 tors. eta vs tors. theta energy: -22.838 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: 9, replica: 1 ===================================== Write number: 191 Temperature: 1.300000 Total energy: -350.465404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.465404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.465404 (E_RNA) where: Base-Base interactions energy: -208.719 where: short stacking energy: -101.874 Base-Backbone interact. energy: -1.850 local terms energy: -139.896572 where: bonds (distance) C4'-P energy: -32.005 bonds (distance) P-C4' energy: -38.440 flat angles C4'-P-C4' energy: -38.075 flat angles P-C4'-P energy: -17.609 tors. eta vs tors. theta energy: -13.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 191 Temperature: 1.350000 Total energy: -201.942050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.942050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.942050 (E_RNA) where: Base-Base interactions energy: -79.435 where: short stacking energy: -61.951 Base-Backbone interact. energy: 0.348 local terms energy: -122.854775 where: bonds (distance) C4'-P energy: -35.130 bonds (distance) P-C4' energy: -48.356 flat angles C4'-P-C4' energy: -23.196 flat angles P-C4'-P energy: -25.394 tors. eta vs tors. theta energy: 9.222 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: 8 ===================================== Write number: 192 Temperature: 0.900000 Total energy: -758.527132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.527132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.527132 (E_RNA) where: Base-Base interactions energy: -517.797 where: short stacking energy: -231.006 Base-Backbone interact. energy: -0.799 local terms energy: -239.931040 where: bonds (distance) C4'-P energy: -50.949 bonds (distance) P-C4' energy: -46.851 flat angles C4'-P-C4' energy: -48.431 flat angles P-C4'-P energy: -26.089 tors. eta vs tors. theta energy: -67.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 192 Temperature: 0.950000 Total energy: -748.399964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.399964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.399964 (E_RNA) where: Base-Base interactions energy: -511.480 where: short stacking energy: -219.234 Base-Backbone interact. energy: -0.879 local terms energy: -236.040967 where: bonds (distance) C4'-P energy: -48.174 bonds (distance) P-C4' energy: -46.737 flat angles C4'-P-C4' energy: -41.866 flat angles P-C4'-P energy: -31.317 tors. eta vs tors. theta energy: -67.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 192 Temperature: 1.000000 Total energy: -716.600688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.600688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.600688 (E_RNA) where: Base-Base interactions energy: -482.920 where: short stacking energy: -204.375 Base-Backbone interact. energy: -0.313 local terms energy: -233.367351 where: bonds (distance) C4'-P energy: -44.241 bonds (distance) P-C4' energy: -38.875 flat angles C4'-P-C4' energy: -53.489 flat angles P-C4'-P energy: -29.639 tors. eta vs tors. theta energy: -67.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 192 Temperature: 1.050000 Total energy: -686.099228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.099228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.099228 (E_RNA) where: Base-Base interactions energy: -469.473 where: short stacking energy: -207.709 Base-Backbone interact. energy: -0.456 local terms energy: -216.170586 where: bonds (distance) C4'-P energy: -31.254 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -30.574 tors. eta vs tors. theta energy: -57.468 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: 5, replica: 7 ===================================== Write number: 192 Temperature: 1.100000 Total energy: -628.726386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.726386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.726386 (E_RNA) where: Base-Base interactions energy: -427.706 where: short stacking energy: -186.487 Base-Backbone interact. energy: -1.709 local terms energy: -199.311798 where: bonds (distance) C4'-P energy: -30.458 bonds (distance) P-C4' energy: -43.728 flat angles C4'-P-C4' energy: -51.927 flat angles P-C4'-P energy: -30.843 tors. eta vs tors. theta energy: -42.355 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: 6, replica: 6 ===================================== Write number: 192 Temperature: 1.150000 Total energy: -549.197191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.197191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.197191 (E_RNA) where: Base-Base interactions energy: -370.520 where: short stacking energy: -143.219 Base-Backbone interact. energy: -0.267 local terms energy: -178.409963 where: bonds (distance) C4'-P energy: -40.350 bonds (distance) P-C4' energy: -41.979 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -22.053 tors. eta vs tors. theta energy: -32.220 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: 4 ===================================== Write number: 192 Temperature: 1.200000 Total energy: -565.182174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.182174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.182174 (E_RNA) where: Base-Base interactions energy: -367.167 where: short stacking energy: -160.540 Base-Backbone interact. energy: 0.106 local terms energy: -198.120952 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -37.838 flat angles C4'-P-C4' energy: -51.648 flat angles P-C4'-P energy: -28.061 tors. eta vs tors. theta energy: -36.199 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: 8, replica: 5 ===================================== Write number: 192 Temperature: 1.250000 Total energy: -437.303030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.303030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.303030 (E_RNA) where: Base-Base interactions energy: -270.559 where: short stacking energy: -117.626 Base-Backbone interact. energy: 6.704 local terms energy: -173.447290 where: bonds (distance) C4'-P energy: -47.705 bonds (distance) P-C4' energy: -38.727 flat angles C4'-P-C4' energy: -44.829 flat angles P-C4'-P energy: -13.970 tors. eta vs tors. theta energy: -28.216 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: 1 ===================================== Write number: 192 Temperature: 1.300000 Total energy: -334.131227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.131227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.131227 (E_RNA) where: Base-Base interactions energy: -188.987 where: short stacking energy: -84.341 Base-Backbone interact. energy: -0.154 local terms energy: -144.989636 where: bonds (distance) C4'-P energy: -39.940 bonds (distance) P-C4' energy: -47.115 flat angles C4'-P-C4' energy: -40.497 flat angles P-C4'-P energy: -20.927 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: 2 ===================================== Write number: 192 Temperature: 1.350000 Total energy: -196.699065 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.699065 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.699065 (E_RNA) where: Base-Base interactions energy: -69.250 where: short stacking energy: -51.086 Base-Backbone interact. energy: -1.787 local terms energy: -125.661892 where: bonds (distance) C4'-P energy: -37.440 bonds (distance) P-C4' energy: -31.154 flat angles C4'-P-C4' energy: -37.174 flat angles P-C4'-P energy: -19.819 tors. eta vs tors. theta energy: -0.074 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: 8 ===================================== Write number: 193 Temperature: 0.900000 Total energy: -772.134716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.134716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.134716 (E_RNA) where: Base-Base interactions energy: -524.036 where: short stacking energy: -238.373 Base-Backbone interact. energy: -0.317 local terms energy: -247.781983 where: bonds (distance) C4'-P energy: -44.832 bonds (distance) P-C4' energy: -46.262 flat angles C4'-P-C4' energy: -51.056 flat angles P-C4'-P energy: -36.867 tors. eta vs tors. theta energy: -68.766 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: 10 ===================================== Write number: 193 Temperature: 0.950000 Total energy: -754.037259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.037259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.037259 (E_RNA) where: Base-Base interactions energy: -513.189 where: short stacking energy: -215.776 Base-Backbone interact. energy: -2.311 local terms energy: -238.537748 where: bonds (distance) C4'-P energy: -38.249 bonds (distance) P-C4' energy: -49.506 flat angles C4'-P-C4' energy: -54.206 flat angles P-C4'-P energy: -31.762 tors. eta vs tors. theta energy: -64.815 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 193 Temperature: 1.000000 Total energy: -710.721148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.721148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.721148 (E_RNA) where: Base-Base interactions energy: -484.444 where: short stacking energy: -214.206 Base-Backbone interact. energy: -1.079 local terms energy: -225.197768 where: bonds (distance) C4'-P energy: -42.452 bonds (distance) P-C4' energy: -43.490 flat angles C4'-P-C4' energy: -49.353 flat angles P-C4'-P energy: -29.030 tors. eta vs tors. theta energy: -60.873 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: 4, replica: 3 ===================================== Write number: 193 Temperature: 1.050000 Total energy: -679.186553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.186553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.186553 (E_RNA) where: Base-Base interactions energy: -471.305 where: short stacking energy: -204.029 Base-Backbone interact. energy: -0.516 local terms energy: -207.365097 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -35.338 flat angles C4'-P-C4' energy: -50.176 flat angles P-C4'-P energy: -29.150 tors. eta vs tors. theta energy: -52.450 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: 7 ===================================== Write number: 193 Temperature: 1.100000 Total energy: -611.887737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.887737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.887737 (E_RNA) where: Base-Base interactions energy: -428.619 where: short stacking energy: -161.645 Base-Backbone interact. energy: -0.463 local terms energy: -182.805300 where: bonds (distance) C4'-P energy: -38.284 bonds (distance) P-C4' energy: -34.888 flat angles C4'-P-C4' energy: -45.003 flat angles P-C4'-P energy: -27.835 tors. eta vs tors. theta energy: -36.795 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: 6, replica: 4 ===================================== Write number: 193 Temperature: 1.150000 Total energy: -556.463510 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.463510 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.463510 (E_RNA) where: Base-Base interactions energy: -353.883 where: short stacking energy: -163.263 Base-Backbone interact. energy: -0.687 local terms energy: -201.892887 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -40.140 flat angles C4'-P-C4' energy: -49.484 flat angles P-C4'-P energy: -21.176 tors. eta vs tors. theta energy: -48.764 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: 7, replica: 6 ===================================== Write number: 193 Temperature: 1.200000 Total energy: -517.563885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.563885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.563885 (E_RNA) where: Base-Base interactions energy: -338.026 where: short stacking energy: -134.601 Base-Backbone interact. energy: 0.354 local terms energy: -179.891887 where: bonds (distance) C4'-P energy: -36.598 bonds (distance) P-C4' energy: -47.171 flat angles C4'-P-C4' energy: -40.813 flat angles P-C4'-P energy: -17.864 tors. eta vs tors. theta energy: -37.446 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: 5 ===================================== Write number: 193 Temperature: 1.250000 Total energy: -436.887705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.887705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.887705 (E_RNA) where: Base-Base interactions energy: -279.038 where: short stacking energy: -123.949 Base-Backbone interact. energy: 1.580 local terms energy: -159.430361 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -43.561 flat angles P-C4'-P energy: -18.356 tors. eta vs tors. theta energy: -18.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 193 Temperature: 1.300000 Total energy: -319.122532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.122532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.122532 (E_RNA) where: Base-Base interactions energy: -161.007 where: short stacking energy: -84.489 Base-Backbone interact. energy: -0.432 local terms energy: -157.683048 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -47.294 flat angles C4'-P-C4' energy: -30.798 flat angles P-C4'-P energy: -22.832 tors. eta vs tors. theta energy: -13.343 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: 2 ===================================== Write number: 193 Temperature: 1.350000 Total energy: -215.438897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.438897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.438897 (E_RNA) where: Base-Base interactions energy: -75.517 where: short stacking energy: -66.592 Base-Backbone interact. energy: -0.348 local terms energy: -139.574083 where: bonds (distance) C4'-P energy: -38.481 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -23.127 tors. eta vs tors. theta energy: -0.777 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: 1, replica: 10 ===================================== Write number: 194 Temperature: 0.900000 Total energy: -777.451828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.451828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.451828 (E_RNA) where: Base-Base interactions energy: -527.767 where: short stacking energy: -215.201 Base-Backbone interact. energy: -0.613 local terms energy: -249.071945 where: bonds (distance) C4'-P energy: -45.772 bonds (distance) P-C4' energy: -48.518 flat angles C4'-P-C4' energy: -55.910 flat angles P-C4'-P energy: -36.105 tors. eta vs tors. theta energy: -62.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 194 Temperature: 0.950000 Total energy: -735.410722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.410722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.410722 (E_RNA) where: Base-Base interactions energy: -499.755 where: short stacking energy: -222.061 Base-Backbone interact. energy: -0.136 local terms energy: -235.520167 where: bonds (distance) C4'-P energy: -42.098 bonds (distance) P-C4' energy: -40.625 flat angles C4'-P-C4' energy: -52.099 flat angles P-C4'-P energy: -31.228 tors. eta vs tors. theta energy: -69.470 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: 3, replica: 3 ===================================== Write number: 194 Temperature: 1.000000 Total energy: -691.769048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.769048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.769048 (E_RNA) where: Base-Base interactions energy: -473.248 where: short stacking energy: -207.765 Base-Backbone interact. energy: -1.978 local terms energy: -216.543033 where: bonds (distance) C4'-P energy: -35.369 bonds (distance) P-C4' energy: -45.479 flat angles C4'-P-C4' energy: -48.174 flat angles P-C4'-P energy: -31.382 tors. eta vs tors. theta energy: -56.139 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: 4, replica: 9 ===================================== Write number: 194 Temperature: 1.050000 Total energy: -664.537839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.537839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.537839 (E_RNA) where: Base-Base interactions energy: -442.091 where: short stacking energy: -176.788 Base-Backbone interact. energy: -0.995 local terms energy: -221.452768 where: bonds (distance) C4'-P energy: -48.334 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -44.316 flat angles P-C4'-P energy: -34.860 tors. eta vs tors. theta energy: -49.647 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: 7 ===================================== Write number: 194 Temperature: 1.100000 Total energy: -631.129578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.129578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.129578 (E_RNA) where: Base-Base interactions energy: -423.624 where: short stacking energy: -175.505 Base-Backbone interact. energy: -0.014 local terms energy: -207.491209 where: bonds (distance) C4'-P energy: -34.131 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -53.772 flat angles P-C4'-P energy: -26.533 tors. eta vs tors. theta energy: -47.393 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: 6, replica: 4 ===================================== Write number: 194 Temperature: 1.150000 Total energy: -565.998748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.998748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.998748 (E_RNA) where: Base-Base interactions energy: -365.251 where: short stacking energy: -165.469 Base-Backbone interact. energy: -0.315 local terms energy: -200.433520 where: bonds (distance) C4'-P energy: -43.640 bonds (distance) P-C4' energy: -47.982 flat angles C4'-P-C4' energy: -38.135 flat angles P-C4'-P energy: -27.618 tors. eta vs tors. theta energy: -43.058 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: 7, replica: 6 ===================================== Write number: 194 Temperature: 1.200000 Total energy: -506.049203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.049203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.049203 (E_RNA) where: Base-Base interactions energy: -326.621 where: short stacking energy: -158.638 Base-Backbone interact. energy: -0.934 local terms energy: -178.493970 where: bonds (distance) C4'-P energy: -38.615 bonds (distance) P-C4' energy: -36.438 flat angles C4'-P-C4' energy: -35.115 flat angles P-C4'-P energy: -31.447 tors. eta vs tors. theta energy: -36.879 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: 5 ===================================== Write number: 194 Temperature: 1.250000 Total energy: -453.186464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.186464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.186464 (E_RNA) where: Base-Base interactions energy: -290.583 where: short stacking energy: -123.775 Base-Backbone interact. energy: 0.273 local terms energy: -162.876274 where: bonds (distance) C4'-P energy: -39.587 bonds (distance) P-C4' energy: -41.312 flat angles C4'-P-C4' energy: -49.013 flat angles P-C4'-P energy: -18.607 tors. eta vs tors. theta energy: -14.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 194 Temperature: 1.300000 Total energy: -292.148884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.148884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.148884 (E_RNA) where: Base-Base interactions energy: -150.845 where: short stacking energy: -97.403 Base-Backbone interact. energy: -0.367 local terms energy: -140.937473 where: bonds (distance) C4'-P energy: -35.758 bonds (distance) P-C4' energy: -31.680 flat angles C4'-P-C4' energy: -35.645 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -12.724 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 194 Temperature: 1.350000 Total energy: -221.807893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.807893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.807893 (E_RNA) where: Base-Base interactions energy: -80.850 where: short stacking energy: -54.438 Base-Backbone interact. energy: -1.885 local terms energy: -139.072519 where: bonds (distance) C4'-P energy: -41.476 bonds (distance) P-C4' energy: -40.907 flat angles C4'-P-C4' energy: -35.247 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: 3.890 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: 1, replica: 10 ===================================== Write number: 195 Temperature: 0.900000 Total energy: -775.528779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.528779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.528779 (E_RNA) where: Base-Base interactions energy: -532.899 where: short stacking energy: -208.751 Base-Backbone interact. energy: -1.062 local terms energy: -241.567846 where: bonds (distance) C4'-P energy: -40.006 bonds (distance) P-C4' energy: -50.410 flat angles C4'-P-C4' energy: -54.716 flat angles P-C4'-P energy: -32.874 tors. eta vs tors. theta energy: -63.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 195 Temperature: 0.950000 Total energy: -740.779681 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.779681 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.779681 (E_RNA) where: Base-Base interactions energy: -498.417 where: short stacking energy: -232.601 Base-Backbone interact. energy: 0.090 local terms energy: -242.452728 where: bonds (distance) C4'-P energy: -47.383 bonds (distance) P-C4' energy: -47.056 flat angles C4'-P-C4' energy: -47.946 flat angles P-C4'-P energy: -32.574 tors. eta vs tors. theta energy: -67.494 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: 3 ===================================== Write number: 195 Temperature: 1.000000 Total energy: -702.558470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.558470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.558470 (E_RNA) where: Base-Base interactions energy: -473.657 where: short stacking energy: -206.765 Base-Backbone interact. energy: -2.619 local terms energy: -226.282498 where: bonds (distance) C4'-P energy: -44.042 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -51.687 flat angles P-C4'-P energy: -29.306 tors. eta vs tors. theta energy: -59.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 195 Temperature: 1.050000 Total energy: -605.184516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.184516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.184516 (E_RNA) where: Base-Base interactions energy: -405.678 where: short stacking energy: -168.505 Base-Backbone interact. energy: -0.916 local terms energy: -198.590147 where: bonds (distance) C4'-P energy: -43.702 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -45.534 flat angles P-C4'-P energy: -30.695 tors. eta vs tors. theta energy: -36.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 195 Temperature: 1.100000 Total energy: -671.115407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.115407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.115407 (E_RNA) where: Base-Base interactions energy: -465.728 where: short stacking energy: -202.179 Base-Backbone interact. energy: 2.192 local terms energy: -207.579693 where: bonds (distance) C4'-P energy: -34.041 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -42.695 flat angles P-C4'-P energy: -34.406 tors. eta vs tors. theta energy: -51.730 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: 195 Temperature: 1.150000 Total energy: -586.722509 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.722509 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.722509 (E_RNA) where: Base-Base interactions energy: -382.316 where: short stacking energy: -168.593 Base-Backbone interact. energy: -0.065 local terms energy: -204.342028 where: bonds (distance) C4'-P energy: -43.031 bonds (distance) P-C4' energy: -44.971 flat angles C4'-P-C4' energy: -45.865 flat angles P-C4'-P energy: -25.009 tors. eta vs tors. theta energy: -45.465 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: 7, replica: 6 ===================================== Write number: 195 Temperature: 1.200000 Total energy: -575.638172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.638172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.638172 (E_RNA) where: Base-Base interactions energy: -391.605 where: short stacking energy: -176.212 Base-Backbone interact. energy: -1.251 local terms energy: -182.782985 where: bonds (distance) C4'-P energy: -38.768 bonds (distance) P-C4' energy: -41.517 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -17.647 tors. eta vs tors. theta energy: -42.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 195 Temperature: 1.250000 Total energy: -460.407684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -460.407684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -460.407684 (E_RNA) where: Base-Base interactions energy: -296.135 where: short stacking energy: -148.880 Base-Backbone interact. energy: -2.190 local terms energy: -162.082752 where: bonds (distance) C4'-P energy: -29.493 bonds (distance) P-C4' energy: -34.612 flat angles C4'-P-C4' energy: -41.847 flat angles P-C4'-P energy: -22.478 tors. eta vs tors. theta energy: -33.653 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: 195 Temperature: 1.300000 Total energy: -203.568015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.568015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.568015 (E_RNA) where: Base-Base interactions energy: -75.514 where: short stacking energy: -65.659 Base-Backbone interact. energy: -1.529 local terms energy: -126.525341 where: bonds (distance) C4'-P energy: -34.868 bonds (distance) P-C4' energy: -33.250 flat angles C4'-P-C4' energy: -28.243 flat angles P-C4'-P energy: -24.266 tors. eta vs tors. theta energy: -5.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 195 Temperature: 1.350000 Total energy: -245.164484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.164484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.164484 (E_RNA) where: Base-Base interactions energy: -108.903 where: short stacking energy: -69.698 Base-Backbone interact. energy: -0.577 local terms energy: -135.683609 where: bonds (distance) C4'-P energy: -34.998 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -31.257 flat angles P-C4'-P energy: -21.414 tors. eta vs tors. theta energy: -2.429 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: 1, replica: 10 ===================================== Write number: 196 Temperature: 0.900000 Total energy: -765.301270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.301270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.301270 (E_RNA) where: Base-Base interactions energy: -516.584 where: short stacking energy: -208.198 Base-Backbone interact. energy: -1.611 local terms energy: -247.106098 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -46.666 flat angles C4'-P-C4' energy: -56.675 flat angles P-C4'-P energy: -39.462 tors. eta vs tors. theta energy: -60.696 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: 2, replica: 8 ===================================== Write number: 196 Temperature: 0.950000 Total energy: -751.069196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.069196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.069196 (E_RNA) where: Base-Base interactions energy: -505.374 where: short stacking energy: -231.824 Base-Backbone interact. energy: -0.242 local terms energy: -245.453408 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -40.466 flat angles C4'-P-C4' energy: -57.401 flat angles P-C4'-P energy: -36.353 tors. eta vs tors. theta energy: -66.575 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 196 Temperature: 1.000000 Total energy: -717.491362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.491362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.491362 (E_RNA) where: Base-Base interactions energy: -500.653 where: short stacking energy: -221.325 Base-Backbone interact. energy: -0.734 local terms energy: -216.104188 where: bonds (distance) C4'-P energy: -44.669 bonds (distance) P-C4' energy: -39.164 flat angles C4'-P-C4' energy: -45.671 flat angles P-C4'-P energy: -28.060 tors. eta vs tors. theta energy: -58.540 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: 7 ===================================== Write number: 196 Temperature: 1.050000 Total energy: -633.737459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.737459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.737459 (E_RNA) where: Base-Base interactions energy: -432.473 where: short stacking energy: -178.733 Base-Backbone interact. energy: -2.066 local terms energy: -199.198382 where: bonds (distance) C4'-P energy: -38.770 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -50.607 flat angles P-C4'-P energy: -21.523 tors. eta vs tors. theta energy: -42.346 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: 9 ===================================== Write number: 196 Temperature: 1.100000 Total energy: -655.151723 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.151723 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.151723 (E_RNA) where: Base-Base interactions energy: -445.609 where: short stacking energy: -189.321 Base-Backbone interact. energy: 0.727 local terms energy: -210.269931 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -49.131 flat angles P-C4'-P energy: -18.561 tors. eta vs tors. theta energy: -55.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 196 Temperature: 1.150000 Total energy: -592.959523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.959523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.959523 (E_RNA) where: Base-Base interactions energy: -397.382 where: short stacking energy: -178.403 Base-Backbone interact. energy: -0.043 local terms energy: -195.535187 where: bonds (distance) C4'-P energy: -38.340 bonds (distance) P-C4' energy: -46.615 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -27.712 tors. eta vs tors. theta energy: -39.453 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: 7, replica: 6 ===================================== Write number: 196 Temperature: 1.200000 Total energy: -567.932060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -567.932060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -567.932060 (E_RNA) where: Base-Base interactions energy: -379.343 where: short stacking energy: -160.229 Base-Backbone interact. energy: 2.230 local terms energy: -190.818752 where: bonds (distance) C4'-P energy: -42.276 bonds (distance) P-C4' energy: -39.115 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -27.269 tors. eta vs tors. theta energy: -43.936 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 196 Temperature: 1.250000 Total energy: -430.393732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.393732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.393732 (E_RNA) where: Base-Base interactions energy: -265.448 where: short stacking energy: -115.711 Base-Backbone interact. energy: -1.168 local terms energy: -163.777971 where: bonds (distance) C4'-P energy: -32.788 bonds (distance) P-C4' energy: -34.692 flat angles C4'-P-C4' energy: -43.009 flat angles P-C4'-P energy: -28.109 tors. eta vs tors. theta energy: -25.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 196 Temperature: 1.300000 Total energy: -266.564060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.564060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.564060 (E_RNA) where: Base-Base interactions energy: -133.198 where: short stacking energy: -85.962 Base-Backbone interact. energy: -1.514 local terms energy: -131.852571 where: bonds (distance) C4'-P energy: -34.891 bonds (distance) P-C4' energy: -42.513 flat angles C4'-P-C4' energy: -37.829 flat angles P-C4'-P energy: -9.226 tors. eta vs tors. theta energy: -7.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 196 Temperature: 1.350000 Total energy: -225.033768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.033768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.033768 (E_RNA) where: Base-Base interactions energy: -99.427 where: short stacking energy: -76.665 Base-Backbone interact. energy: 1.215 local terms energy: -126.821686 where: bonds (distance) C4'-P energy: -34.968 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -34.038 flat angles P-C4'-P energy: -15.803 tors. eta vs tors. theta energy: 0.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 197 Temperature: 0.900000 Total energy: -769.902895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.902895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.902895 (E_RNA) where: Base-Base interactions energy: -537.439 where: short stacking energy: -226.742 Base-Backbone interact. energy: -0.011 local terms energy: -232.453416 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -46.319 flat angles C4'-P-C4' energy: -43.743 flat angles P-C4'-P energy: -36.722 tors. eta vs tors. theta energy: -65.909 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: 3 ===================================== Write number: 197 Temperature: 0.950000 Total energy: -753.900854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.900854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.900854 (E_RNA) where: Base-Base interactions energy: -508.080 where: short stacking energy: -235.055 Base-Backbone interact. energy: -0.153 local terms energy: -245.668040 where: bonds (distance) C4'-P energy: -44.070 bonds (distance) P-C4' energy: -42.242 flat angles C4'-P-C4' energy: -54.186 flat angles P-C4'-P energy: -36.212 tors. eta vs tors. theta energy: -68.959 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: 8 ===================================== Write number: 197 Temperature: 1.000000 Total energy: -725.903321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.903321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.903321 (E_RNA) where: Base-Base interactions energy: -496.194 where: short stacking energy: -219.483 Base-Backbone interact. energy: -0.241 local terms energy: -229.468501 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -43.023 flat angles C4'-P-C4' energy: -47.508 flat angles P-C4'-P energy: -35.107 tors. eta vs tors. theta energy: -62.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 197 Temperature: 1.050000 Total energy: -642.163612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.163612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.163612 (E_RNA) where: Base-Base interactions energy: -415.758 where: short stacking energy: -191.586 Base-Backbone interact. energy: -0.551 local terms energy: -225.854526 where: bonds (distance) C4'-P energy: -45.010 bonds (distance) P-C4' energy: -43.290 flat angles C4'-P-C4' energy: -50.374 flat angles P-C4'-P energy: -30.946 tors. eta vs tors. theta energy: -56.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 197 Temperature: 1.100000 Total energy: -645.348226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.348226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.348226 (E_RNA) where: Base-Base interactions energy: -444.135 where: short stacking energy: -187.662 Base-Backbone interact. energy: -0.777 local terms energy: -200.436600 where: bonds (distance) C4'-P energy: -38.672 bonds (distance) P-C4' energy: -35.760 flat angles C4'-P-C4' energy: -41.380 flat angles P-C4'-P energy: -33.456 tors. eta vs tors. theta energy: -51.170 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: 6, replica: 4 ===================================== Write number: 197 Temperature: 1.150000 Total energy: -580.080273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.080273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.080273 (E_RNA) where: Base-Base interactions energy: -373.963 where: short stacking energy: -172.740 Base-Backbone interact. energy: -0.837 local terms energy: -205.280010 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -48.424 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -28.648 tors. eta vs tors. theta energy: -48.391 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: 6 ===================================== Write number: 197 Temperature: 1.200000 Total energy: -558.818103 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.818103 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.818103 (E_RNA) where: Base-Base interactions energy: -372.933 where: short stacking energy: -144.545 Base-Backbone interact. energy: -0.530 local terms energy: -185.355090 where: bonds (distance) C4'-P energy: -38.418 bonds (distance) P-C4' energy: -39.774 flat angles C4'-P-C4' energy: -44.038 flat angles P-C4'-P energy: -30.539 tors. eta vs tors. theta energy: -32.586 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: 8, replica: 5 ===================================== Write number: 197 Temperature: 1.250000 Total energy: -446.335787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.335787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.335787 (E_RNA) where: Base-Base interactions energy: -290.618 where: short stacking energy: -133.883 Base-Backbone interact. energy: 1.089 local terms energy: -156.806626 where: bonds (distance) C4'-P energy: -39.130 bonds (distance) P-C4' energy: -39.842 flat angles C4'-P-C4' energy: -32.177 flat angles P-C4'-P energy: -15.878 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 197 Temperature: 1.300000 Total energy: -273.790695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.790695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.790695 (E_RNA) where: Base-Base interactions energy: -119.444 where: short stacking energy: -68.199 Base-Backbone interact. energy: 2.026 local terms energy: -156.372335 where: bonds (distance) C4'-P energy: -37.780 bonds (distance) P-C4' energy: -43.820 flat angles C4'-P-C4' energy: -33.432 flat angles P-C4'-P energy: -27.677 tors. eta vs tors. theta energy: -13.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 197 Temperature: 1.350000 Total energy: -287.570372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.570372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.570372 (E_RNA) where: Base-Base interactions energy: -157.573 where: short stacking energy: -75.894 Base-Backbone interact. energy: -0.241 local terms energy: -129.756552 where: bonds (distance) C4'-P energy: -40.134 bonds (distance) P-C4' energy: -32.357 flat angles C4'-P-C4' energy: -28.618 flat angles P-C4'-P energy: -24.726 tors. eta vs tors. theta energy: -3.922 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 198 Temperature: 0.900000 Total energy: -763.020860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.020860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.020860 (E_RNA) where: Base-Base interactions energy: -518.775 where: short stacking energy: -217.271 Base-Backbone interact. energy: -1.241 local terms energy: -243.005035 where: bonds (distance) C4'-P energy: -46.559 bonds (distance) P-C4' energy: -43.875 flat angles C4'-P-C4' energy: -49.291 flat angles P-C4'-P energy: -36.095 tors. eta vs tors. theta energy: -67.186 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 198 Temperature: 0.950000 Total energy: -760.819731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.819731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.819731 (E_RNA) where: Base-Base interactions energy: -517.687 where: short stacking energy: -236.401 Base-Backbone interact. energy: -0.504 local terms energy: -242.629228 where: bonds (distance) C4'-P energy: -43.537 bonds (distance) P-C4' energy: -52.633 flat angles C4'-P-C4' energy: -50.108 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -69.081 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 198 Temperature: 1.000000 Total energy: -721.152848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.152848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.152848 (E_RNA) where: Base-Base interactions energy: -482.360 where: short stacking energy: -212.040 Base-Backbone interact. energy: -0.493 local terms energy: -238.300527 where: bonds (distance) C4'-P energy: -49.385 bonds (distance) P-C4' energy: -43.187 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -32.709 tors. eta vs tors. theta energy: -65.089 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: 4, replica: 7 ===================================== Write number: 198 Temperature: 1.050000 Total energy: -630.780807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.780807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.780807 (E_RNA) where: Base-Base interactions energy: -418.709 where: short stacking energy: -178.552 Base-Backbone interact. energy: 0.256 local terms energy: -212.327145 where: bonds (distance) C4'-P energy: -42.922 bonds (distance) P-C4' energy: -48.371 flat angles C4'-P-C4' energy: -47.707 flat angles P-C4'-P energy: -32.587 tors. eta vs tors. theta energy: -40.740 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: 9 ===================================== Write number: 198 Temperature: 1.100000 Total energy: -656.741904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.741904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.741904 (E_RNA) where: Base-Base interactions energy: -444.418 where: short stacking energy: -202.163 Base-Backbone interact. energy: -0.351 local terms energy: -211.973165 where: bonds (distance) C4'-P energy: -43.060 bonds (distance) P-C4' energy: -40.862 flat angles C4'-P-C4' energy: -48.551 flat angles P-C4'-P energy: -26.967 tors. eta vs tors. theta energy: -52.534 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: 6, replica: 4 ===================================== Write number: 198 Temperature: 1.150000 Total energy: -580.609148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.609148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.609148 (E_RNA) where: Base-Base interactions energy: -379.895 where: short stacking energy: -173.576 Base-Backbone interact. energy: -0.405 local terms energy: -200.308671 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -33.926 flat angles C4'-P-C4' energy: -48.619 flat angles P-C4'-P energy: -25.515 tors. eta vs tors. theta energy: -48.569 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: 7, replica: 6 ===================================== Write number: 198 Temperature: 1.200000 Total energy: -568.028395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.028395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.028395 (E_RNA) where: Base-Base interactions energy: -373.344 where: short stacking energy: -165.971 Base-Backbone interact. energy: -1.068 local terms energy: -193.617040 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -35.734 flat angles C4'-P-C4' energy: -47.509 flat angles P-C4'-P energy: -27.403 tors. eta vs tors. theta energy: -43.228 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: 198 Temperature: 1.250000 Total energy: -463.200083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.200083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.200083 (E_RNA) where: Base-Base interactions energy: -293.345 where: short stacking energy: -139.084 Base-Backbone interact. energy: -0.392 local terms energy: -169.462820 where: bonds (distance) C4'-P energy: -38.511 bonds (distance) P-C4' energy: -33.055 flat angles C4'-P-C4' energy: -35.308 flat angles P-C4'-P energy: -26.902 tors. eta vs tors. theta energy: -35.686 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: 198 Temperature: 1.300000 Total energy: -329.275769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.275769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.275769 (E_RNA) where: Base-Base interactions energy: -185.392 where: short stacking energy: -89.790 Base-Backbone interact. energy: 0.100 local terms energy: -143.983701 where: bonds (distance) C4'-P energy: -25.598 bonds (distance) P-C4' energy: -38.991 flat angles C4'-P-C4' energy: -35.036 flat angles P-C4'-P energy: -28.118 tors. eta vs tors. theta energy: -16.241 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: 2 ===================================== Write number: 198 Temperature: 1.350000 Total energy: -245.325735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.325735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.325735 (E_RNA) where: Base-Base interactions energy: -109.101 where: short stacking energy: -60.634 Base-Backbone interact. energy: 1.524 local terms energy: -137.748833 where: bonds (distance) C4'-P energy: -40.982 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -22.220 tors. eta vs tors. theta energy: 4.275 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: 1, replica: 10 ===================================== Write number: 199 Temperature: 0.900000 Total energy: -769.319755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.319755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.319755 (E_RNA) where: Base-Base interactions energy: -522.875 where: short stacking energy: -223.741 Base-Backbone interact. energy: -1.043 local terms energy: -245.401152 where: bonds (distance) C4'-P energy: -54.234 bonds (distance) P-C4' energy: -40.308 flat angles C4'-P-C4' energy: -52.474 flat angles P-C4'-P energy: -32.295 tors. eta vs tors. theta energy: -66.090 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: 8 ===================================== Write number: 199 Temperature: 0.950000 Total energy: -749.125312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.125312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.125312 (E_RNA) where: Base-Base interactions energy: -511.404 where: short stacking energy: -220.449 Base-Backbone interact. energy: 0.573 local terms energy: -238.293819 where: bonds (distance) C4'-P energy: -44.878 bonds (distance) P-C4' energy: -48.779 flat angles C4'-P-C4' energy: -48.496 flat angles P-C4'-P energy: -30.165 tors. eta vs tors. theta energy: -65.977 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: 3 ===================================== Write number: 199 Temperature: 1.000000 Total energy: -718.175420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.175420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.175420 (E_RNA) where: Base-Base interactions energy: -488.240 where: short stacking energy: -210.187 Base-Backbone interact. energy: -0.432 local terms energy: -229.504024 where: bonds (distance) C4'-P energy: -47.656 bonds (distance) P-C4' energy: -41.995 flat angles C4'-P-C4' energy: -46.270 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -57.873 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: 4, replica: 9 ===================================== Write number: 199 Temperature: 1.050000 Total energy: -674.087993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.087993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.087993 (E_RNA) where: Base-Base interactions energy: -466.198 where: short stacking energy: -195.724 Base-Backbone interact. energy: -0.177 local terms energy: -207.713028 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -41.023 flat angles C4'-P-C4' energy: -41.949 flat angles P-C4'-P energy: -26.226 tors. eta vs tors. theta energy: -52.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 199 Temperature: 1.100000 Total energy: -623.734465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.734465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.734465 (E_RNA) where: Base-Base interactions energy: -408.224 where: short stacking energy: -182.272 Base-Backbone interact. energy: -1.594 local terms energy: -213.916764 where: bonds (distance) C4'-P energy: -44.469 bonds (distance) P-C4' energy: -35.290 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -39.103 tors. eta vs tors. theta energy: -47.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 199 Temperature: 1.150000 Total energy: -536.657331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.657331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.657331 (E_RNA) where: Base-Base interactions energy: -341.000 where: short stacking energy: -170.769 Base-Backbone interact. energy: 0.692 local terms energy: -196.348783 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -41.844 flat angles C4'-P-C4' energy: -49.045 flat angles P-C4'-P energy: -21.597 tors. eta vs tors. theta energy: -46.826 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: 6 ===================================== Write number: 199 Temperature: 1.200000 Total energy: -537.409181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.409181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.409181 (E_RNA) where: Base-Base interactions energy: -356.365 where: short stacking energy: -149.054 Base-Backbone interact. energy: 2.788 local terms energy: -183.832523 where: bonds (distance) C4'-P energy: -41.655 bonds (distance) P-C4' energy: -32.441 flat angles C4'-P-C4' energy: -40.471 flat angles P-C4'-P energy: -34.770 tors. eta vs tors. theta energy: -34.495 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: 8, replica: 5 ===================================== Write number: 199 Temperature: 1.250000 Total energy: -412.434408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.434408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.434408 (E_RNA) where: Base-Base interactions energy: -255.433 where: short stacking energy: -109.908 Base-Backbone interact. energy: -0.733 local terms energy: -156.268235 where: bonds (distance) C4'-P energy: -39.677 bonds (distance) P-C4' energy: -40.280 flat angles C4'-P-C4' energy: -40.580 flat angles P-C4'-P energy: -21.521 tors. eta vs tors. theta energy: -14.211 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: 199 Temperature: 1.300000 Total energy: -320.485086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.485086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.485086 (E_RNA) where: Base-Base interactions energy: -180.371 where: short stacking energy: -92.549 Base-Backbone interact. energy: 0.404 local terms energy: -140.518353 where: bonds (distance) C4'-P energy: -36.710 bonds (distance) P-C4' energy: -24.127 flat angles C4'-P-C4' energy: -39.718 flat angles P-C4'-P energy: -30.868 tors. eta vs tors. theta energy: -9.095 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: 10, replica: 2 ===================================== Write number: 199 Temperature: 1.350000 Total energy: -273.665778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.665778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.665778 (E_RNA) where: Base-Base interactions energy: -132.791 where: short stacking energy: -75.105 Base-Backbone interact. energy: -0.506 local terms energy: -140.368742 where: bonds (distance) C4'-P energy: -42.385 bonds (distance) P-C4' energy: -42.506 flat angles C4'-P-C4' energy: -27.102 flat angles P-C4'-P energy: -19.114 tors. eta vs tors. theta energy: -9.262 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: 10 ===================================== Write number: 200 Temperature: 0.900000 Total energy: -762.427044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.427044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.427044 (E_RNA) where: Base-Base interactions energy: -517.515 where: short stacking energy: -215.007 Base-Backbone interact. energy: -2.252 local terms energy: -242.660255 where: bonds (distance) C4'-P energy: -42.067 bonds (distance) P-C4' energy: -45.466 flat angles C4'-P-C4' energy: -53.941 flat angles P-C4'-P energy: -34.252 tors. eta vs tors. theta energy: -66.935 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: 8 ===================================== Write number: 200 Temperature: 0.950000 Total energy: -727.977543 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.977543 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.977543 (E_RNA) where: Base-Base interactions energy: -492.449 where: short stacking energy: -215.956 Base-Backbone interact. energy: 1.007 local terms energy: -236.535635 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -51.424 flat angles C4'-P-C4' energy: -51.338 flat angles P-C4'-P energy: -31.695 tors. eta vs tors. theta energy: -56.722 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: 3, replica: 3 ===================================== Write number: 200 Temperature: 1.000000 Total energy: -702.801180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.801180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.801180 (E_RNA) where: Base-Base interactions energy: -470.111 where: short stacking energy: -202.561 Base-Backbone interact. energy: -0.693 local terms energy: -231.996308 where: bonds (distance) C4'-P energy: -47.460 bonds (distance) P-C4' energy: -47.950 flat angles C4'-P-C4' energy: -48.648 flat angles P-C4'-P energy: -31.291 tors. eta vs tors. theta energy: -56.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 200 Temperature: 1.050000 Total energy: -678.538598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.538598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.538598 (E_RNA) where: Base-Base interactions energy: -451.462 where: short stacking energy: -212.217 Base-Backbone interact. energy: -0.630 local terms energy: -226.446093 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -46.952 flat angles C4'-P-C4' energy: -38.423 flat angles P-C4'-P energy: -35.293 tors. eta vs tors. theta energy: -64.440 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: 7 ===================================== Write number: 200 Temperature: 1.100000 Total energy: -618.640248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.640248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.640248 (E_RNA) where: Base-Base interactions energy: -412.008 where: short stacking energy: -184.769 Base-Backbone interact. energy: -1.754 local terms energy: -204.878150 where: bonds (distance) C4'-P energy: -36.537 bonds (distance) P-C4' energy: -50.877 flat angles C4'-P-C4' energy: -39.161 flat angles P-C4'-P energy: -28.007 tors. eta vs tors. theta energy: -50.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 200 Temperature: 1.150000 Total energy: -538.042339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.042339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.042339 (E_RNA) where: Base-Base interactions energy: -341.161 where: short stacking energy: -160.966 Base-Backbone interact. energy: -2.255 local terms energy: -194.626187 where: bonds (distance) C4'-P energy: -42.515 bonds (distance) P-C4' energy: -46.462 flat angles C4'-P-C4' energy: -48.381 flat angles P-C4'-P energy: -23.894 tors. eta vs tors. theta energy: -33.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 6 ===================================== Write number: 200 Temperature: 1.200000 Total energy: -518.198122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.198122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.198122 (E_RNA) where: Base-Base interactions energy: -323.998 where: short stacking energy: -147.225 Base-Backbone interact. energy: -2.464 local terms energy: -191.736031 where: bonds (distance) C4'-P energy: -45.319 bonds (distance) P-C4' energy: -38.212 flat angles C4'-P-C4' energy: -40.322 flat angles P-C4'-P energy: -24.415 tors. eta vs tors. theta energy: -43.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 200 Temperature: 1.250000 Total energy: -397.794441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.794441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.794441 (E_RNA) where: Base-Base interactions energy: -232.229 where: short stacking energy: -112.016 Base-Backbone interact. energy: -0.850 local terms energy: -164.715061 where: bonds (distance) C4'-P energy: -23.099 bonds (distance) P-C4' energy: -43.280 flat angles C4'-P-C4' energy: -41.951 flat angles P-C4'-P energy: -32.157 tors. eta vs tors. theta energy: -24.228 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: 2 ===================================== Write number: 200 Temperature: 1.300000 Total energy: -276.463679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.463679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.463679 (E_RNA) where: Base-Base interactions energy: -133.693 where: short stacking energy: -81.105 Base-Backbone interact. energy: -0.449 local terms energy: -142.321918 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -38.455 flat angles C4'-P-C4' energy: -40.077 flat angles P-C4'-P energy: -23.250 tors. eta vs tors. theta energy: -1.392 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: 10, replica: 1 ===================================== Write number: 200 Temperature: 1.350000 Total energy: -280.757891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.757891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.757891 (E_RNA) where: Base-Base interactions energy: -164.959 where: short stacking energy: -74.808 Base-Backbone interact. energy: -0.937 local terms energy: -114.861120 where: bonds (distance) C4'-P energy: -28.282 bonds (distance) P-C4' energy: -40.915 flat angles C4'-P-C4' energy: -26.452 flat angles P-C4'-P energy: -13.404 tors. eta vs tors. theta energy: -5.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 201 Temperature: 0.900000 Total energy: -759.707475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.707475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.707475 (E_RNA) where: Base-Base interactions energy: -512.795 where: short stacking energy: -212.845 Base-Backbone interact. energy: -1.279 local terms energy: -245.633745 where: bonds (distance) C4'-P energy: -44.426 bonds (distance) P-C4' energy: -47.224 flat angles C4'-P-C4' energy: -49.934 flat angles P-C4'-P energy: -34.822 tors. eta vs tors. theta energy: -69.227 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: 2, replica: 8 ===================================== Write number: 201 Temperature: 0.950000 Total energy: -750.592954 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.592954 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.592954 (E_RNA) where: Base-Base interactions energy: -506.951 where: short stacking energy: -232.777 Base-Backbone interact. energy: -1.195 local terms energy: -242.446508 where: bonds (distance) C4'-P energy: -42.909 bonds (distance) P-C4' energy: -45.823 flat angles C4'-P-C4' energy: -55.142 flat angles P-C4'-P energy: -34.683 tors. eta vs tors. theta energy: -63.889 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: 3, replica: 3 ===================================== Write number: 201 Temperature: 1.000000 Total energy: -717.145875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.145875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.145875 (E_RNA) where: Base-Base interactions energy: -501.249 where: short stacking energy: -214.448 Base-Backbone interact. energy: -2.336 local terms energy: -213.561669 where: bonds (distance) C4'-P energy: -38.272 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -47.336 flat angles P-C4'-P energy: -31.057 tors. eta vs tors. theta energy: -56.098 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: 4, replica: 9 ===================================== Write number: 201 Temperature: 1.050000 Total energy: -674.757203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.757203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.757203 (E_RNA) where: Base-Base interactions energy: -451.499 where: short stacking energy: -193.623 Base-Backbone interact. energy: -2.220 local terms energy: -221.037733 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -50.453 flat angles C4'-P-C4' energy: -44.884 flat angles P-C4'-P energy: -29.708 tors. eta vs tors. theta energy: -58.895 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: 5, replica: 7 ===================================== Write number: 201 Temperature: 1.100000 Total energy: -596.399283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.399283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.399283 (E_RNA) where: Base-Base interactions energy: -400.114 where: short stacking energy: -168.161 Base-Backbone interact. energy: 0.010 local terms energy: -196.294833 where: bonds (distance) C4'-P energy: -37.932 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -46.552 flat angles P-C4'-P energy: -27.317 tors. eta vs tors. theta energy: -43.784 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: 6, replica: 6 ===================================== Write number: 201 Temperature: 1.150000 Total energy: -555.180941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -555.180941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -555.180941 (E_RNA) where: Base-Base interactions energy: -368.449 where: short stacking energy: -144.092 Base-Backbone interact. energy: -0.385 local terms energy: -186.347047 where: bonds (distance) C4'-P energy: -36.088 bonds (distance) P-C4' energy: -41.556 flat angles C4'-P-C4' energy: -41.511 flat angles P-C4'-P energy: -32.962 tors. eta vs tors. theta energy: -34.230 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 201 Temperature: 1.200000 Total energy: -510.243669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.243669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.243669 (E_RNA) where: Base-Base interactions energy: -330.728 where: short stacking energy: -155.671 Base-Backbone interact. energy: -1.193 local terms energy: -178.322288 where: bonds (distance) C4'-P energy: -30.648 bonds (distance) P-C4' energy: -39.561 flat angles C4'-P-C4' energy: -38.083 flat angles P-C4'-P energy: -31.105 tors. eta vs tors. theta energy: -38.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 201 Temperature: 1.250000 Total energy: -403.226191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.226191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.226191 (E_RNA) where: Base-Base interactions energy: -245.949 where: short stacking energy: -105.544 Base-Backbone interact. energy: 0.128 local terms energy: -157.405705 where: bonds (distance) C4'-P energy: -30.398 bonds (distance) P-C4' energy: -33.908 flat angles C4'-P-C4' energy: -44.337 flat angles P-C4'-P energy: -28.304 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 201 Temperature: 1.300000 Total energy: -252.481277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.481277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.481277 (E_RNA) where: Base-Base interactions energy: -123.058 where: short stacking energy: -81.938 Base-Backbone interact. energy: -1.027 local terms energy: -128.396779 where: bonds (distance) C4'-P energy: -31.439 bonds (distance) P-C4' energy: -36.844 flat angles C4'-P-C4' energy: -28.152 flat angles P-C4'-P energy: -28.425 tors. eta vs tors. theta energy: -3.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 201 Temperature: 1.350000 Total energy: -199.758974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.758974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.758974 (E_RNA) where: Base-Base interactions energy: -65.522 where: short stacking energy: -64.265 Base-Backbone interact. energy: 2.815 local terms energy: -137.052850 where: bonds (distance) C4'-P energy: -37.072 bonds (distance) P-C4' energy: -40.759 flat angles C4'-P-C4' energy: -30.243 flat angles P-C4'-P energy: -23.476 tors. eta vs tors. theta energy: -5.503 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 202 Temperature: 0.900000 Total energy: -764.004534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.004534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.004534 (E_RNA) where: Base-Base interactions energy: -523.669 where: short stacking energy: -235.822 Base-Backbone interact. energy: 0.448 local terms energy: -240.783554 where: bonds (distance) C4'-P energy: -43.291 bonds (distance) P-C4' energy: -43.109 flat angles C4'-P-C4' energy: -54.805 flat angles P-C4'-P energy: -34.322 tors. eta vs tors. theta energy: -65.258 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: 2, replica: 10 ===================================== Write number: 202 Temperature: 0.950000 Total energy: -752.403979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.403979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.403979 (E_RNA) where: Base-Base interactions energy: -522.549 where: short stacking energy: -218.097 Base-Backbone interact. energy: -1.276 local terms energy: -228.579261 where: bonds (distance) C4'-P energy: -40.109 bonds (distance) P-C4' energy: -43.626 flat angles C4'-P-C4' energy: -42.283 flat angles P-C4'-P energy: -34.355 tors. eta vs tors. theta energy: -68.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 202 Temperature: 1.000000 Total energy: -731.725525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.725525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.725525 (E_RNA) where: Base-Base interactions energy: -503.421 where: short stacking energy: -204.989 Base-Backbone interact. energy: 1.767 local terms energy: -230.071194 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -51.345 flat angles C4'-P-C4' energy: -44.085 flat angles P-C4'-P energy: -26.321 tors. eta vs tors. theta energy: -62.655 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: 9 ===================================== Write number: 202 Temperature: 1.050000 Total energy: -678.071136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.071136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.071136 (E_RNA) where: Base-Base interactions energy: -448.078 where: short stacking energy: -206.601 Base-Backbone interact. energy: -0.607 local terms energy: -229.386575 where: bonds (distance) C4'-P energy: -39.549 bonds (distance) P-C4' energy: -41.252 flat angles C4'-P-C4' energy: -50.867 flat angles P-C4'-P energy: -31.938 tors. eta vs tors. theta energy: -65.781 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: 5, replica: 7 ===================================== Write number: 202 Temperature: 1.100000 Total energy: -614.669134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.669134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.669134 (E_RNA) where: Base-Base interactions energy: -417.861 where: short stacking energy: -189.837 Base-Backbone interact. energy: -0.713 local terms energy: -196.094740 where: bonds (distance) C4'-P energy: -37.330 bonds (distance) P-C4' energy: -28.598 flat angles C4'-P-C4' energy: -47.127 flat angles P-C4'-P energy: -32.104 tors. eta vs tors. theta energy: -50.937 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 202 Temperature: 1.150000 Total energy: -563.495957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.495957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.495957 (E_RNA) where: Base-Base interactions energy: -376.536 where: short stacking energy: -169.830 Base-Backbone interact. energy: -1.388 local terms energy: -185.572429 where: bonds (distance) C4'-P energy: -38.191 bonds (distance) P-C4' energy: -33.640 flat angles C4'-P-C4' energy: -40.487 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -42.365 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: 4 ===================================== Write number: 202 Temperature: 1.200000 Total energy: -520.953981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.953981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.953981 (E_RNA) where: Base-Base interactions energy: -330.887 where: short stacking energy: -164.750 Base-Backbone interact. energy: -0.159 local terms energy: -189.907891 where: bonds (distance) C4'-P energy: -42.110 bonds (distance) P-C4' energy: -45.219 flat angles C4'-P-C4' energy: -32.791 flat angles P-C4'-P energy: -25.651 tors. eta vs tors. theta energy: -44.136 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: 5 ===================================== Write number: 202 Temperature: 1.250000 Total energy: -407.297532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -407.297532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -407.297532 (E_RNA) where: Base-Base interactions energy: -228.024 where: short stacking energy: -107.332 Base-Backbone interact. energy: -0.369 local terms energy: -178.905186 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -44.004 flat angles C4'-P-C4' energy: -44.014 flat angles P-C4'-P energy: -32.497 tors. eta vs tors. theta energy: -19.287 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 202 Temperature: 1.300000 Total energy: -249.138099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.138099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.138099 (E_RNA) where: Base-Base interactions energy: -110.768 where: short stacking energy: -66.533 Base-Backbone interact. energy: 1.312 local terms energy: -139.682172 where: bonds (distance) C4'-P energy: -35.092 bonds (distance) P-C4' energy: -42.853 flat angles C4'-P-C4' energy: -45.069 flat angles P-C4'-P energy: -16.801 tors. eta vs tors. theta energy: 0.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 202 Temperature: 1.350000 Total energy: -241.815400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.815400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.815400 (E_RNA) where: Base-Base interactions energy: -112.403 where: short stacking energy: -69.855 Base-Backbone interact. energy: 2.180 local terms energy: -131.592533 where: bonds (distance) C4'-P energy: -36.013 bonds (distance) P-C4' energy: -38.369 flat angles C4'-P-C4' energy: -35.110 flat angles P-C4'-P energy: -26.343 tors. eta vs tors. theta energy: 4.243 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: 8 ===================================== Write number: 203 Temperature: 0.900000 Total energy: -769.571939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.571939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.571939 (E_RNA) where: Base-Base interactions energy: -523.707 where: short stacking energy: -237.932 Base-Backbone interact. energy: -0.330 local terms energy: -245.535385 where: bonds (distance) C4'-P energy: -42.500 bonds (distance) P-C4' energy: -45.606 flat angles C4'-P-C4' energy: -58.118 flat angles P-C4'-P energy: -30.813 tors. eta vs tors. theta energy: -68.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 203 Temperature: 0.950000 Total energy: -762.425738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.425738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.425738 (E_RNA) where: Base-Base interactions energy: -519.036 where: short stacking energy: -229.815 Base-Backbone interact. energy: -0.571 local terms energy: -242.819312 where: bonds (distance) C4'-P energy: -43.825 bonds (distance) P-C4' energy: -46.756 flat angles C4'-P-C4' energy: -49.965 flat angles P-C4'-P energy: -34.832 tors. eta vs tors. theta energy: -67.443 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: 203 Temperature: 1.000000 Total energy: -721.533115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.533115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.533115 (E_RNA) where: Base-Base interactions energy: -502.772 where: short stacking energy: -199.159 Base-Backbone interact. energy: 1.883 local terms energy: -220.645088 where: bonds (distance) C4'-P energy: -41.404 bonds (distance) P-C4' energy: -44.708 flat angles C4'-P-C4' energy: -47.474 flat angles P-C4'-P energy: -29.720 tors. eta vs tors. theta energy: -57.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 203 Temperature: 1.050000 Total energy: -640.214245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.214245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.214245 (E_RNA) where: Base-Base interactions energy: -432.986 where: short stacking energy: -189.719 Base-Backbone interact. energy: -0.843 local terms energy: -206.385208 where: bonds (distance) C4'-P energy: -42.162 bonds (distance) P-C4' energy: -33.590 flat angles C4'-P-C4' energy: -46.587 flat angles P-C4'-P energy: -30.026 tors. eta vs tors. theta energy: -54.020 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: 9 ===================================== Write number: 203 Temperature: 1.100000 Total energy: -651.497881 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.497881 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.497881 (E_RNA) where: Base-Base interactions energy: -452.565 where: short stacking energy: -190.978 Base-Backbone interact. energy: -0.372 local terms energy: -198.560450 where: bonds (distance) C4'-P energy: -31.463 bonds (distance) P-C4' energy: -35.802 flat angles C4'-P-C4' energy: -51.583 flat angles P-C4'-P energy: -30.004 tors. eta vs tors. theta energy: -49.709 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: 6, replica: 6 ===================================== Write number: 203 Temperature: 1.150000 Total energy: -574.220652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.220652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.220652 (E_RNA) where: Base-Base interactions energy: -376.810 where: short stacking energy: -175.641 Base-Backbone interact. energy: 0.766 local terms energy: -198.176730 where: bonds (distance) C4'-P energy: -40.490 bonds (distance) P-C4' energy: -38.662 flat angles C4'-P-C4' energy: -38.420 flat angles P-C4'-P energy: -33.461 tors. eta vs tors. theta energy: -47.145 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: 203 Temperature: 1.200000 Total energy: -494.525164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.525164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.525164 (E_RNA) where: Base-Base interactions energy: -319.489 where: short stacking energy: -155.668 Base-Backbone interact. energy: -0.671 local terms energy: -174.365697 where: bonds (distance) C4'-P energy: -40.325 bonds (distance) P-C4' energy: -40.541 flat angles C4'-P-C4' energy: -41.921 flat angles P-C4'-P energy: -19.953 tors. eta vs tors. theta energy: -31.626 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: 8, replica: 5 ===================================== Write number: 203 Temperature: 1.250000 Total energy: -425.239367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.239367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.239367 (E_RNA) where: Base-Base interactions energy: -243.806 where: short stacking energy: -126.943 Base-Backbone interact. energy: -0.707 local terms energy: -180.725705 where: bonds (distance) C4'-P energy: -38.567 bonds (distance) P-C4' energy: -47.738 flat angles C4'-P-C4' energy: -37.394 flat angles P-C4'-P energy: -28.810 tors. eta vs tors. theta energy: -28.217 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 203 Temperature: 1.300000 Total energy: -262.786363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.786363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.786363 (E_RNA) where: Base-Base interactions energy: -123.375 where: short stacking energy: -73.131 Base-Backbone interact. energy: 0.193 local terms energy: -139.604306 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -33.113 flat angles C4'-P-C4' energy: -34.698 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -3.817 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: 1 ===================================== Write number: 203 Temperature: 1.350000 Total energy: -211.687336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.687336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.687336 (E_RNA) where: Base-Base interactions energy: -79.335 where: short stacking energy: -54.952 Base-Backbone interact. energy: -0.752 local terms energy: -131.600158 where: bonds (distance) C4'-P energy: -37.046 bonds (distance) P-C4' energy: -43.360 flat angles C4'-P-C4' energy: -35.603 flat angles P-C4'-P energy: -14.424 tors. eta vs tors. theta energy: -1.167 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 204 Temperature: 0.900000 Total energy: -788.326950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -788.326950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -788.326950 (E_RNA) where: Base-Base interactions energy: -544.848 where: short stacking energy: -256.426 Base-Backbone interact. energy: -0.587 local terms energy: -242.891545 where: bonds (distance) C4'-P energy: -39.203 bonds (distance) P-C4' energy: -42.702 flat angles C4'-P-C4' energy: -54.593 flat angles P-C4'-P energy: -34.163 tors. eta vs tors. theta energy: -72.231 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: 2, replica: 10 ===================================== Write number: 204 Temperature: 0.950000 Total energy: -754.912477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.912477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.912477 (E_RNA) where: Base-Base interactions energy: -518.216 where: short stacking energy: -213.745 Base-Backbone interact. energy: 0.367 local terms energy: -237.063678 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -50.884 flat angles P-C4'-P energy: -30.888 tors. eta vs tors. theta energy: -70.328 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: 3 ===================================== Write number: 204 Temperature: 1.000000 Total energy: -729.207522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.207522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.207522 (E_RNA) where: Base-Base interactions energy: -517.708 where: short stacking energy: -205.199 Base-Backbone interact. energy: -0.182 local terms energy: -211.317506 where: bonds (distance) C4'-P energy: -29.867 bonds (distance) P-C4' energy: -43.247 flat angles C4'-P-C4' energy: -54.221 flat angles P-C4'-P energy: -25.837 tors. eta vs tors. theta energy: -58.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 7 ===================================== Write number: 204 Temperature: 1.050000 Total energy: -655.882522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.882522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.882522 (E_RNA) where: Base-Base interactions energy: -451.580 where: short stacking energy: -207.265 Base-Backbone interact. energy: 4.914 local terms energy: -209.216349 where: bonds (distance) C4'-P energy: -42.564 bonds (distance) P-C4' energy: -34.392 flat angles C4'-P-C4' energy: -45.743 flat angles P-C4'-P energy: -31.644 tors. eta vs tors. theta energy: -54.873 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: 5, replica: 9 ===================================== Write number: 204 Temperature: 1.100000 Total energy: -628.768808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.768808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.768808 (E_RNA) where: Base-Base interactions energy: -433.039 where: short stacking energy: -182.387 Base-Backbone interact. energy: -0.731 local terms energy: -194.998910 where: bonds (distance) C4'-P energy: -46.105 bonds (distance) P-C4' energy: -36.972 flat angles C4'-P-C4' energy: -35.022 flat angles P-C4'-P energy: -30.431 tors. eta vs tors. theta energy: -46.469 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: 6, replica: 6 ===================================== Write number: 204 Temperature: 1.150000 Total energy: -573.080394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.080394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.080394 (E_RNA) where: Base-Base interactions energy: -371.372 where: short stacking energy: -181.367 Base-Backbone interact. energy: -0.097 local terms energy: -201.611380 where: bonds (distance) C4'-P energy: -35.108 bonds (distance) P-C4' energy: -37.952 flat angles C4'-P-C4' energy: -48.534 flat angles P-C4'-P energy: -31.367 tors. eta vs tors. theta energy: -48.651 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: 7, replica: 4 ===================================== Write number: 204 Temperature: 1.200000 Total energy: -496.513546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.513546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.513546 (E_RNA) where: Base-Base interactions energy: -297.480 where: short stacking energy: -130.753 Base-Backbone interact. energy: -0.915 local terms energy: -198.118902 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -52.488 flat angles C4'-P-C4' energy: -40.623 flat angles P-C4'-P energy: -32.408 tors. eta vs tors. theta energy: -33.220 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: 5 ===================================== Write number: 204 Temperature: 1.250000 Total energy: -412.335308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.335308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.335308 (E_RNA) where: Base-Base interactions energy: -244.032 where: short stacking energy: -128.987 Base-Backbone interact. energy: -1.056 local terms energy: -167.247990 where: bonds (distance) C4'-P energy: -44.397 bonds (distance) P-C4' energy: -36.199 flat angles C4'-P-C4' energy: -35.923 flat angles P-C4'-P energy: -25.809 tors. eta vs tors. theta energy: -24.920 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 204 Temperature: 1.300000 Total energy: -212.605505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.605505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.605505 (E_RNA) where: Base-Base interactions energy: -81.060 where: short stacking energy: -67.473 Base-Backbone interact. energy: -0.324 local terms energy: -131.221485 where: bonds (distance) C4'-P energy: -31.306 bonds (distance) P-C4' energy: -45.508 flat angles C4'-P-C4' energy: -38.563 flat angles P-C4'-P energy: -13.702 tors. eta vs tors. theta energy: -2.144 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: 2 ===================================== Write number: 204 Temperature: 1.350000 Total energy: -202.658405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.658405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.658405 (E_RNA) where: Base-Base interactions energy: -92.650 where: short stacking energy: -64.587 Base-Backbone interact. energy: 1.421 local terms energy: -111.429839 where: bonds (distance) C4'-P energy: -29.407 bonds (distance) P-C4' energy: -27.528 flat angles C4'-P-C4' energy: -31.006 flat angles P-C4'-P energy: -26.238 tors. eta vs tors. theta energy: 2.750 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: 8 ===================================== Write number: 205 Temperature: 0.900000 Total energy: -769.800014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.800014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.800014 (E_RNA) where: Base-Base interactions energy: -530.284 where: short stacking energy: -241.430 Base-Backbone interact. energy: -0.818 local terms energy: -238.698166 where: bonds (distance) C4'-P energy: -38.142 bonds (distance) P-C4' energy: -45.029 flat angles C4'-P-C4' energy: -50.973 flat angles P-C4'-P energy: -34.348 tors. eta vs tors. theta energy: -70.207 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: 2, replica: 10 ===================================== Write number: 205 Temperature: 0.950000 Total energy: -769.669674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.669674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.669674 (E_RNA) where: Base-Base interactions energy: -512.080 where: short stacking energy: -218.992 Base-Backbone interact. energy: -1.168 local terms energy: -256.421636 where: bonds (distance) C4'-P energy: -50.659 bonds (distance) P-C4' energy: -52.806 flat angles C4'-P-C4' energy: -48.660 flat angles P-C4'-P energy: -35.866 tors. eta vs tors. theta energy: -68.430 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: 3, replica: 3 ===================================== Write number: 205 Temperature: 1.000000 Total energy: -713.831195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.831195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.831195 (E_RNA) where: Base-Base interactions energy: -493.597 where: short stacking energy: -200.772 Base-Backbone interact. energy: -0.942 local terms energy: -219.292731 where: bonds (distance) C4'-P energy: -40.205 bonds (distance) P-C4' energy: -34.103 flat angles C4'-P-C4' energy: -49.020 flat angles P-C4'-P energy: -30.616 tors. eta vs tors. theta energy: -65.349 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: 9 ===================================== Write number: 205 Temperature: 1.050000 Total energy: -633.403391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.403391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.403391 (E_RNA) where: Base-Base interactions energy: -410.036 where: short stacking energy: -195.169 Base-Backbone interact. energy: -0.436 local terms energy: -222.930895 where: bonds (distance) C4'-P energy: -43.648 bonds (distance) P-C4' energy: -49.978 flat angles C4'-P-C4' energy: -43.928 flat angles P-C4'-P energy: -31.157 tors. eta vs tors. theta energy: -54.220 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: 7 ===================================== Write number: 205 Temperature: 1.100000 Total energy: -648.542932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.542932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.542932 (E_RNA) where: Base-Base interactions energy: -427.736 where: short stacking energy: -183.063 Base-Backbone interact. energy: -0.350 local terms energy: -220.456838 where: bonds (distance) C4'-P energy: -50.360 bonds (distance) P-C4' energy: -36.398 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -30.604 tors. eta vs tors. theta energy: -60.064 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: 6 ===================================== Write number: 205 Temperature: 1.150000 Total energy: -580.105018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.105018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.105018 (E_RNA) where: Base-Base interactions energy: -377.075 where: short stacking energy: -159.294 Base-Backbone interact. energy: -0.455 local terms energy: -202.575550 where: bonds (distance) C4'-P energy: -44.742 bonds (distance) P-C4' energy: -40.188 flat angles C4'-P-C4' energy: -46.785 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -42.456 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: 205 Temperature: 1.200000 Total energy: -501.605241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.605241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.605241 (E_RNA) where: Base-Base interactions energy: -319.011 where: short stacking energy: -162.242 Base-Backbone interact. energy: -0.521 local terms energy: -182.072994 where: bonds (distance) C4'-P energy: -31.403 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -36.778 flat angles P-C4'-P energy: -30.241 tors. eta vs tors. theta energy: -42.523 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: 5 ===================================== Write number: 205 Temperature: 1.250000 Total energy: -398.838009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.838009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.838009 (E_RNA) where: Base-Base interactions energy: -231.815 where: short stacking energy: -109.362 Base-Backbone interact. energy: -0.262 local terms energy: -166.761604 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -44.574 flat angles C4'-P-C4' energy: -33.183 flat angles P-C4'-P energy: -28.150 tors. eta vs tors. theta energy: -21.733 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: 9, replica: 1 ===================================== Write number: 205 Temperature: 1.300000 Total energy: -210.398775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.398775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.398775 (E_RNA) where: Base-Base interactions energy: -87.422 where: short stacking energy: -73.846 Base-Backbone interact. energy: 0.247 local terms energy: -123.224233 where: bonds (distance) C4'-P energy: -49.802 bonds (distance) P-C4' energy: -32.490 flat angles C4'-P-C4' energy: -17.341 flat angles P-C4'-P energy: -21.676 tors. eta vs tors. theta energy: -1.916 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: 10, replica: 2 ===================================== Write number: 205 Temperature: 1.350000 Total energy: -203.786480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.786480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.786480 (E_RNA) where: Base-Base interactions energy: -84.048 where: short stacking energy: -65.595 Base-Backbone interact. energy: -1.125 local terms energy: -118.613081 where: bonds (distance) C4'-P energy: -35.056 bonds (distance) P-C4' energy: -36.724 flat angles C4'-P-C4' energy: -28.927 flat angles P-C4'-P energy: -15.244 tors. eta vs tors. theta energy: -2.662 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: 10 ===================================== Write number: 206 Temperature: 0.900000 Total energy: -777.928086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.928086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.928086 (E_RNA) where: Base-Base interactions energy: -522.391 where: short stacking energy: -235.137 Base-Backbone interact. energy: -1.252 local terms energy: -254.284555 where: bonds (distance) C4'-P energy: -51.186 bonds (distance) P-C4' energy: -45.639 flat angles C4'-P-C4' energy: -52.827 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -68.199 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: 2, replica: 8 ===================================== Write number: 206 Temperature: 0.950000 Total energy: -750.523186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.523186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.523186 (E_RNA) where: Base-Base interactions energy: -511.611 where: short stacking energy: -212.876 Base-Backbone interact. energy: -1.069 local terms energy: -237.842831 where: bonds (distance) C4'-P energy: -44.359 bonds (distance) P-C4' energy: -49.625 flat angles C4'-P-C4' energy: -45.168 flat angles P-C4'-P energy: -33.873 tors. eta vs tors. theta energy: -64.817 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: 3 ===================================== Write number: 206 Temperature: 1.000000 Total energy: -736.171054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.171054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.171054 (E_RNA) where: Base-Base interactions energy: -507.447 where: short stacking energy: -227.582 Base-Backbone interact. energy: -0.389 local terms energy: -228.335152 where: bonds (distance) C4'-P energy: -40.947 bonds (distance) P-C4' energy: -40.981 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -24.809 tors. eta vs tors. theta energy: -64.916 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: 9 ===================================== Write number: 206 Temperature: 1.050000 Total energy: -648.283699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.283699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.283699 (E_RNA) where: Base-Base interactions energy: -447.619 where: short stacking energy: -195.593 Base-Backbone interact. energy: -0.594 local terms energy: -200.070895 where: bonds (distance) C4'-P energy: -36.548 bonds (distance) P-C4' energy: -40.391 flat angles C4'-P-C4' energy: -31.928 flat angles P-C4'-P energy: -34.504 tors. eta vs tors. theta energy: -56.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 206 Temperature: 1.100000 Total energy: -659.323111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.323111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.323111 (E_RNA) where: Base-Base interactions energy: -451.473 where: short stacking energy: -197.070 Base-Backbone interact. energy: 1.914 local terms energy: -209.763946 where: bonds (distance) C4'-P energy: -46.754 bonds (distance) P-C4' energy: -37.250 flat angles C4'-P-C4' energy: -42.134 flat angles P-C4'-P energy: -30.933 tors. eta vs tors. theta energy: -52.693 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: 6, replica: 6 ===================================== Write number: 206 Temperature: 1.150000 Total energy: -591.068007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.068007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.068007 (E_RNA) where: Base-Base interactions energy: -372.832 where: short stacking energy: -175.329 Base-Backbone interact. energy: 0.147 local terms energy: -218.382473 where: bonds (distance) C4'-P energy: -41.175 bonds (distance) P-C4' energy: -51.202 flat angles C4'-P-C4' energy: -46.100 flat angles P-C4'-P energy: -26.659 tors. eta vs tors. theta energy: -53.246 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 206 Temperature: 1.200000 Total energy: -524.428089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -524.428089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -524.428089 (E_RNA) where: Base-Base interactions energy: -347.787 where: short stacking energy: -168.059 Base-Backbone interact. energy: 4.289 local terms energy: -180.930129 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -40.021 flat angles P-C4'-P energy: -13.774 tors. eta vs tors. theta energy: -41.276 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: 206 Temperature: 1.250000 Total energy: -382.895219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.895219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.895219 (E_RNA) where: Base-Base interactions energy: -224.767 where: short stacking energy: -117.042 Base-Backbone interact. energy: -0.975 local terms energy: -157.153306 where: bonds (distance) C4'-P energy: -38.299 bonds (distance) P-C4' energy: -36.641 flat angles C4'-P-C4' energy: -33.206 flat angles P-C4'-P energy: -25.131 tors. eta vs tors. theta energy: -23.877 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: 2 ===================================== Write number: 206 Temperature: 1.300000 Total energy: -227.308580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.308580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.308580 (E_RNA) where: Base-Base interactions energy: -91.644 where: short stacking energy: -70.056 Base-Backbone interact. energy: 3.355 local terms energy: -139.019481 where: bonds (distance) C4'-P energy: -39.717 bonds (distance) P-C4' energy: -36.021 flat angles C4'-P-C4' energy: -39.405 flat angles P-C4'-P energy: -22.243 tors. eta vs tors. theta energy: -1.633 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: 10, replica: 1 ===================================== Write number: 206 Temperature: 1.350000 Total energy: -214.519431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.519431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.519431 (E_RNA) where: Base-Base interactions energy: -96.953 where: short stacking energy: -50.722 Base-Backbone interact. energy: 4.036 local terms energy: -121.602595 where: bonds (distance) C4'-P energy: -41.053 bonds (distance) P-C4' energy: -42.489 flat angles C4'-P-C4' energy: -21.402 flat angles P-C4'-P energy: -23.695 tors. eta vs tors. theta energy: 7.037 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: 1, replica: 10 ===================================== Write number: 207 Temperature: 0.900000 Total energy: -765.065484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.065484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.065484 (E_RNA) where: Base-Base interactions energy: -510.624 where: short stacking energy: -219.412 Base-Backbone interact. energy: -1.005 local terms energy: -253.436978 where: bonds (distance) C4'-P energy: -47.204 bonds (distance) P-C4' energy: -47.366 flat angles C4'-P-C4' energy: -55.582 flat angles P-C4'-P energy: -32.274 tors. eta vs tors. theta energy: -71.012 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: 2, replica: 3 ===================================== Write number: 207 Temperature: 0.950000 Total energy: -739.616250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.616250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.616250 (E_RNA) where: Base-Base interactions energy: -508.515 where: short stacking energy: -219.798 Base-Backbone interact. energy: -1.254 local terms energy: -229.847857 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -38.194 flat angles C4'-P-C4' energy: -53.441 flat angles P-C4'-P energy: -35.413 tors. eta vs tors. theta energy: -62.025 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: 8 ===================================== Write number: 207 Temperature: 1.000000 Total energy: -743.769656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.769656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.769656 (E_RNA) where: Base-Base interactions energy: -504.630 where: short stacking energy: -220.693 Base-Backbone interact. energy: -0.836 local terms energy: -238.303656 where: bonds (distance) C4'-P energy: -43.442 bonds (distance) P-C4' energy: -45.926 flat angles C4'-P-C4' energy: -49.308 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -68.324 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: 9 ===================================== Write number: 207 Temperature: 1.050000 Total energy: -672.035439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.035439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.035439 (E_RNA) where: Base-Base interactions energy: -452.422 where: short stacking energy: -197.167 Base-Backbone interact. energy: -0.679 local terms energy: -218.935056 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -47.783 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -32.918 tors. eta vs tors. theta energy: -51.149 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: 7 ===================================== Write number: 207 Temperature: 1.100000 Total energy: -638.164852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.164852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.164852 (E_RNA) where: Base-Base interactions energy: -432.194 where: short stacking energy: -173.614 Base-Backbone interact. energy: 0.373 local terms energy: -206.343119 where: bonds (distance) C4'-P energy: -43.864 bonds (distance) P-C4' energy: -41.132 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -31.186 tors. eta vs tors. theta energy: -43.944 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: 6, replica: 4 ===================================== Write number: 207 Temperature: 1.150000 Total energy: -586.999812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.999812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.999812 (E_RNA) where: Base-Base interactions energy: -389.661 where: short stacking energy: -165.016 Base-Backbone interact. energy: 0.802 local terms energy: -198.140918 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -40.223 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -26.458 tors. eta vs tors. theta energy: -45.562 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: 207 Temperature: 1.200000 Total energy: -574.511846 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -574.511846 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -574.511846 (E_RNA) where: Base-Base interactions energy: -387.881 where: short stacking energy: -170.092 Base-Backbone interact. energy: 0.118 local terms energy: -186.748440 where: bonds (distance) C4'-P energy: -24.671 bonds (distance) P-C4' energy: -47.040 flat angles C4'-P-C4' energy: -39.038 flat angles P-C4'-P energy: -26.555 tors. eta vs tors. theta energy: -49.446 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: 5 ===================================== Write number: 207 Temperature: 1.250000 Total energy: -403.689174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.689174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.689174 (E_RNA) where: Base-Base interactions energy: -233.164 where: short stacking energy: -108.108 Base-Backbone interact. energy: -1.331 local terms energy: -169.193820 where: bonds (distance) C4'-P energy: -35.622 bonds (distance) P-C4' energy: -40.023 flat angles C4'-P-C4' energy: -42.670 flat angles P-C4'-P energy: -23.643 tors. eta vs tors. theta energy: -27.236 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: 9, replica: 2 ===================================== Write number: 207 Temperature: 1.300000 Total energy: -225.975369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.975369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.975369 (E_RNA) where: Base-Base interactions energy: -92.898 where: short stacking energy: -64.597 Base-Backbone interact. energy: -0.805 local terms energy: -132.272144 where: bonds (distance) C4'-P energy: -42.240 bonds (distance) P-C4' energy: -43.364 flat angles C4'-P-C4' energy: -41.026 flat angles P-C4'-P energy: -11.594 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: 1 ===================================== Write number: 207 Temperature: 1.350000 Total energy: -202.111660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.111660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.111660 (E_RNA) where: Base-Base interactions energy: -79.046 where: short stacking energy: -68.993 Base-Backbone interact. energy: 0.580 local terms energy: -123.645684 where: bonds (distance) C4'-P energy: -36.237 bonds (distance) P-C4' energy: -37.421 flat angles C4'-P-C4' energy: -21.957 flat angles P-C4'-P energy: -21.860 tors. eta vs tors. theta energy: -6.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 208 Temperature: 0.900000 Total energy: -747.399334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.399334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.399334 (E_RNA) where: Base-Base interactions energy: -510.547 where: short stacking energy: -214.302 Base-Backbone interact. energy: -0.029 local terms energy: -236.823027 where: bonds (distance) C4'-P energy: -42.784 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -49.931 flat angles P-C4'-P energy: -35.267 tors. eta vs tors. theta energy: -60.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 208 Temperature: 0.950000 Total energy: -761.178875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.178875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.178875 (E_RNA) where: Base-Base interactions energy: -511.968 where: short stacking energy: -229.888 Base-Backbone interact. energy: -1.332 local terms energy: -247.879002 where: bonds (distance) C4'-P energy: -42.977 bonds (distance) P-C4' energy: -44.053 flat angles C4'-P-C4' energy: -52.577 flat angles P-C4'-P energy: -33.793 tors. eta vs tors. theta energy: -74.479 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: 8 ===================================== Write number: 208 Temperature: 1.000000 Total energy: -740.760923 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.760923 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.760923 (E_RNA) where: Base-Base interactions energy: -507.180 where: short stacking energy: -217.274 Base-Backbone interact. energy: -0.479 local terms energy: -233.102441 where: bonds (distance) C4'-P energy: -42.687 bonds (distance) P-C4' energy: -45.183 flat angles C4'-P-C4' energy: -51.029 flat angles P-C4'-P energy: -31.169 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: 9 ===================================== Write number: 208 Temperature: 1.050000 Total energy: -659.123909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.123909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.123909 (E_RNA) where: Base-Base interactions energy: -443.423 where: short stacking energy: -202.277 Base-Backbone interact. energy: -0.427 local terms energy: -215.273810 where: bonds (distance) C4'-P energy: -33.466 bonds (distance) P-C4' energy: -53.206 flat angles C4'-P-C4' energy: -43.977 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -58.161 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 7 ===================================== Write number: 208 Temperature: 1.100000 Total energy: -632.948688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.948688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.948688 (E_RNA) where: Base-Base interactions energy: -418.727 where: short stacking energy: -191.532 Base-Backbone interact. energy: -1.595 local terms energy: -212.626231 where: bonds (distance) C4'-P energy: -38.684 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -48.758 flat angles P-C4'-P energy: -36.211 tors. eta vs tors. theta energy: -51.127 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: 6, replica: 4 ===================================== Write number: 208 Temperature: 1.150000 Total energy: -582.496600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.496600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.496600 (E_RNA) where: Base-Base interactions energy: -385.385 where: short stacking energy: -172.966 Base-Backbone interact. energy: -0.296 local terms energy: -196.816111 where: bonds (distance) C4'-P energy: -40.752 bonds (distance) P-C4' energy: -32.671 flat angles C4'-P-C4' energy: -38.078 flat angles P-C4'-P energy: -34.325 tors. eta vs tors. theta energy: -50.991 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: 7, replica: 6 ===================================== Write number: 208 Temperature: 1.200000 Total energy: -586.807313 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.807313 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.807313 (E_RNA) where: Base-Base interactions energy: -393.211 where: short stacking energy: -179.031 Base-Backbone interact. energy: -1.832 local terms energy: -191.763938 where: bonds (distance) C4'-P energy: -33.864 bonds (distance) P-C4' energy: -33.774 flat angles C4'-P-C4' energy: -43.856 flat angles P-C4'-P energy: -26.997 tors. eta vs tors. theta energy: -53.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 208 Temperature: 1.250000 Total energy: -408.582904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -408.582904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -408.582904 (E_RNA) where: Base-Base interactions energy: -229.826 where: short stacking energy: -123.570 Base-Backbone interact. energy: 0.314 local terms energy: -179.071303 where: bonds (distance) C4'-P energy: -40.477 bonds (distance) P-C4' energy: -43.242 flat angles C4'-P-C4' energy: -37.820 flat angles P-C4'-P energy: -29.027 tors. eta vs tors. theta energy: -28.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 208 Temperature: 1.300000 Total energy: -213.600695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.600695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.600695 (E_RNA) where: Base-Base interactions energy: -72.533 where: short stacking energy: -70.255 Base-Backbone interact. energy: 2.424 local terms energy: -143.491439 where: bonds (distance) C4'-P energy: -40.968 bonds (distance) P-C4' energy: -50.811 flat angles C4'-P-C4' energy: -35.004 flat angles P-C4'-P energy: -18.510 tors. eta vs tors. theta energy: 1.802 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: 10, replica: 2 ===================================== Write number: 208 Temperature: 1.350000 Total energy: -198.829135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.829135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.829135 (E_RNA) where: Base-Base interactions energy: -83.963 where: short stacking energy: -69.436 Base-Backbone interact. energy: -0.790 local terms energy: -114.076324 where: bonds (distance) C4'-P energy: -28.808 bonds (distance) P-C4' energy: -44.286 flat angles C4'-P-C4' energy: -15.079 flat angles P-C4'-P energy: -28.124 tors. eta vs tors. theta energy: 2.220 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: 1, replica: 3 ===================================== Write number: 209 Temperature: 0.900000 Total energy: -754.488116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.488116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.488116 (E_RNA) where: Base-Base interactions energy: -524.321 where: short stacking energy: -220.577 Base-Backbone interact. energy: -1.016 local terms energy: -229.151491 where: bonds (distance) C4'-P energy: -49.370 bonds (distance) P-C4' energy: -41.833 flat angles C4'-P-C4' energy: -47.906 flat angles P-C4'-P energy: -31.503 tors. eta vs tors. theta energy: -58.540 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: 2, replica: 10 ===================================== Write number: 209 Temperature: 0.950000 Total energy: -739.503211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.503211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.503211 (E_RNA) where: Base-Base interactions energy: -491.012 where: short stacking energy: -220.916 Base-Backbone interact. energy: -0.561 local terms energy: -247.930257 where: bonds (distance) C4'-P energy: -48.871 bonds (distance) P-C4' energy: -40.252 flat angles C4'-P-C4' energy: -49.224 flat angles P-C4'-P energy: -35.945 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: 8 ===================================== Write number: 209 Temperature: 1.000000 Total energy: -741.580546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.580546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.580546 (E_RNA) where: Base-Base interactions energy: -514.716 where: short stacking energy: -220.683 Base-Backbone interact. energy: -1.377 local terms energy: -225.488041 where: bonds (distance) C4'-P energy: -42.717 bonds (distance) P-C4' energy: -36.165 flat angles C4'-P-C4' energy: -49.089 flat angles P-C4'-P energy: -32.748 tors. eta vs tors. theta energy: -64.769 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: 4, replica: 9 ===================================== Write number: 209 Temperature: 1.050000 Total energy: -670.157167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.157167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.157167 (E_RNA) where: Base-Base interactions energy: -453.472 where: short stacking energy: -192.837 Base-Backbone interact. energy: 0.440 local terms energy: -217.125221 where: bonds (distance) C4'-P energy: -42.851 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -50.022 flat angles P-C4'-P energy: -31.957 tors. eta vs tors. theta energy: -49.904 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: 5, replica: 7 ===================================== Write number: 209 Temperature: 1.100000 Total energy: -635.984391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.984391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.984391 (E_RNA) where: Base-Base interactions energy: -434.384 where: short stacking energy: -191.922 Base-Backbone interact. energy: -1.526 local terms energy: -200.074264 where: bonds (distance) C4'-P energy: -39.169 bonds (distance) P-C4' energy: -42.002 flat angles C4'-P-C4' energy: -39.610 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -56.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 209 Temperature: 1.150000 Total energy: -608.790038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.790038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.790038 (E_RNA) where: Base-Base interactions energy: -404.465 where: short stacking energy: -184.912 Base-Backbone interact. energy: 1.818 local terms energy: -206.142742 where: bonds (distance) C4'-P energy: -43.848 bonds (distance) P-C4' energy: -34.411 flat angles C4'-P-C4' energy: -43.770 flat angles P-C4'-P energy: -34.757 tors. eta vs tors. theta energy: -49.357 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: 7, replica: 4 ===================================== Write number: 209 Temperature: 1.200000 Total energy: -512.823677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.823677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.823677 (E_RNA) where: Base-Base interactions energy: -332.604 where: short stacking energy: -146.270 Base-Backbone interact. energy: -0.045 local terms energy: -180.174301 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -48.616 flat angles C4'-P-C4' energy: -32.409 flat angles P-C4'-P energy: -29.647 tors. eta vs tors. theta energy: -30.404 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: 8, replica: 5 ===================================== Write number: 209 Temperature: 1.250000 Total energy: -410.828867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.828867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.828867 (E_RNA) where: Base-Base interactions energy: -244.275 where: short stacking energy: -122.474 Base-Backbone interact. energy: -1.022 local terms energy: -165.531825 where: bonds (distance) C4'-P energy: -38.438 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -39.023 flat angles P-C4'-P energy: -14.265 tors. eta vs tors. theta energy: -31.601 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: 1 ===================================== Write number: 209 Temperature: 1.300000 Total energy: -209.088861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.088861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.088861 (E_RNA) where: Base-Base interactions energy: -83.310 where: short stacking energy: -70.074 Base-Backbone interact. energy: -1.424 local terms energy: -124.355223 where: bonds (distance) C4'-P energy: -34.437 bonds (distance) P-C4' energy: -45.200 flat angles C4'-P-C4' energy: -21.970 flat angles P-C4'-P energy: -22.382 tors. eta vs tors. theta energy: -0.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 209 Temperature: 1.350000 Total energy: -211.629250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.629250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.629250 (E_RNA) where: Base-Base interactions energy: -71.987 where: short stacking energy: -64.880 Base-Backbone interact. energy: 0.091 local terms energy: -139.733299 where: bonds (distance) C4'-P energy: -36.553 bonds (distance) P-C4' energy: -44.440 flat angles C4'-P-C4' energy: -31.523 flat angles P-C4'-P energy: -33.529 tors. eta vs tors. theta energy: 6.312 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 210 Temperature: 0.900000 Total energy: -761.237008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.237008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.237008 (E_RNA) where: Base-Base interactions energy: -525.450 where: short stacking energy: -229.461 Base-Backbone interact. energy: -0.928 local terms energy: -234.859316 where: bonds (distance) C4'-P energy: -41.693 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -49.844 flat angles P-C4'-P energy: -37.749 tors. eta vs tors. theta energy: -66.785 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: 210 Temperature: 0.950000 Total energy: -746.272067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.272067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.272067 (E_RNA) where: Base-Base interactions energy: -519.894 where: short stacking energy: -224.682 Base-Backbone interact. energy: -1.314 local terms energy: -225.064133 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -43.149 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -34.161 tors. eta vs tors. theta energy: -65.237 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: 3, replica: 8 ===================================== Write number: 210 Temperature: 1.000000 Total energy: -751.222256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.222256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.222256 (E_RNA) where: Base-Base interactions energy: -509.553 where: short stacking energy: -226.494 Base-Backbone interact. energy: -1.061 local terms energy: -240.608481 where: bonds (distance) C4'-P energy: -40.857 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -50.734 flat angles P-C4'-P energy: -32.598 tors. eta vs tors. theta energy: -74.869 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: 210 Temperature: 1.050000 Total energy: -675.873556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.873556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.873556 (E_RNA) where: Base-Base interactions energy: -457.366 where: short stacking energy: -185.852 Base-Backbone interact. energy: 0.262 local terms energy: -218.769985 where: bonds (distance) C4'-P energy: -42.057 bonds (distance) P-C4' energy: -36.153 flat angles C4'-P-C4' energy: -45.533 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -60.606 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: 5, replica: 7 ===================================== Write number: 210 Temperature: 1.100000 Total energy: -606.378524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.378524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.378524 (E_RNA) where: Base-Base interactions energy: -408.176 where: short stacking energy: -164.062 Base-Backbone interact. energy: -0.439 local terms energy: -197.763828 where: bonds (distance) C4'-P energy: -39.963 bonds (distance) P-C4' energy: -37.612 flat angles C4'-P-C4' energy: -45.562 flat angles P-C4'-P energy: -28.892 tors. eta vs tors. theta energy: -45.734 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: 6 ===================================== Write number: 210 Temperature: 1.150000 Total energy: -614.243203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.243203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.243203 (E_RNA) where: Base-Base interactions energy: -402.698 where: short stacking energy: -178.151 Base-Backbone interact. energy: -0.876 local terms energy: -210.669816 where: bonds (distance) C4'-P energy: -38.771 bonds (distance) P-C4' energy: -42.292 flat angles C4'-P-C4' energy: -47.901 flat angles P-C4'-P energy: -30.142 tors. eta vs tors. theta energy: -51.564 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: 7, replica: 4 ===================================== Write number: 210 Temperature: 1.200000 Total energy: -559.590719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.590719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.590719 (E_RNA) where: Base-Base interactions energy: -391.093 where: short stacking energy: -177.187 Base-Backbone interact. energy: -1.087 local terms energy: -167.410174 where: bonds (distance) C4'-P energy: -33.727 bonds (distance) P-C4' energy: -28.541 flat angles C4'-P-C4' energy: -43.554 flat angles P-C4'-P energy: -24.605 tors. eta vs tors. theta energy: -36.983 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 210 Temperature: 1.250000 Total energy: -398.911832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.911832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.911832 (E_RNA) where: Base-Base interactions energy: -243.067 where: short stacking energy: -125.791 Base-Backbone interact. energy: 1.898 local terms energy: -157.742590 where: bonds (distance) C4'-P energy: -35.344 bonds (distance) P-C4' energy: -39.427 flat angles C4'-P-C4' energy: -39.742 flat angles P-C4'-P energy: -23.402 tors. eta vs tors. theta energy: -19.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 210 Temperature: 1.300000 Total energy: -218.169713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.169713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.169713 (E_RNA) where: Base-Base interactions energy: -73.443 where: short stacking energy: -70.845 Base-Backbone interact. energy: -0.029 local terms energy: -144.697747 where: bonds (distance) C4'-P energy: -42.264 bonds (distance) P-C4' energy: -40.990 flat angles C4'-P-C4' energy: -40.386 flat angles P-C4'-P energy: -23.517 tors. eta vs tors. theta energy: 2.460 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: 1 ===================================== Write number: 210 Temperature: 1.350000 Total energy: -202.859671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.859671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.859671 (E_RNA) where: Base-Base interactions energy: -83.160 where: short stacking energy: -55.343 Base-Backbone interact. energy: -0.996 local terms energy: -118.704252 where: bonds (distance) C4'-P energy: -35.520 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -36.931 flat angles P-C4'-P energy: -19.163 tors. eta vs tors. theta energy: 10.655 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: 211 Temperature: 0.900000 Total energy: -754.257700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.257700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.257700 (E_RNA) where: Base-Base interactions energy: -517.963 where: short stacking energy: -219.941 Base-Backbone interact. energy: -1.385 local terms energy: -234.909768 where: bonds (distance) C4'-P energy: -44.898 bonds (distance) P-C4' energy: -50.333 flat angles C4'-P-C4' energy: -46.810 flat angles P-C4'-P energy: -29.773 tors. eta vs tors. theta energy: -63.096 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: 8 ===================================== Write number: 211 Temperature: 0.950000 Total energy: -766.804034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.804034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.804034 (E_RNA) where: Base-Base interactions energy: -516.709 where: short stacking energy: -229.428 Base-Backbone interact. energy: -0.759 local terms energy: -249.336419 where: bonds (distance) C4'-P energy: -45.814 bonds (distance) P-C4' energy: -49.495 flat angles C4'-P-C4' energy: -51.914 flat angles P-C4'-P energy: -34.644 tors. eta vs tors. theta energy: -67.469 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: 3, replica: 10 ===================================== Write number: 211 Temperature: 1.000000 Total energy: -715.944194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.944194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.944194 (E_RNA) where: Base-Base interactions energy: -501.557 where: short stacking energy: -212.312 Base-Backbone interact. energy: 0.043 local terms energy: -214.429798 where: bonds (distance) C4'-P energy: -49.942 bonds (distance) P-C4' energy: -38.005 flat angles C4'-P-C4' energy: -42.328 flat angles P-C4'-P energy: -28.339 tors. eta vs tors. theta energy: -55.816 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: 4, replica: 9 ===================================== Write number: 211 Temperature: 1.050000 Total energy: -676.725272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.725272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.725272 (E_RNA) where: Base-Base interactions energy: -455.563 where: short stacking energy: -200.871 Base-Backbone interact. energy: -1.094 local terms energy: -220.067653 where: bonds (distance) C4'-P energy: -38.041 bonds (distance) P-C4' energy: -50.659 flat angles C4'-P-C4' energy: -45.177 flat angles P-C4'-P energy: -24.198 tors. eta vs tors. theta energy: -61.993 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: 5, replica: 7 ===================================== Write number: 211 Temperature: 1.100000 Total energy: -606.158780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.158780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.158780 (E_RNA) where: Base-Base interactions energy: -395.298 where: short stacking energy: -158.135 Base-Backbone interact. energy: -0.173 local terms energy: -210.687509 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -48.040 flat angles C4'-P-C4' energy: -45.357 flat angles P-C4'-P energy: -29.621 tors. eta vs tors. theta energy: -44.692 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 211 Temperature: 1.150000 Total energy: -636.600106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.600106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.600106 (E_RNA) where: Base-Base interactions energy: -435.899 where: short stacking energy: -201.753 Base-Backbone interact. energy: -0.671 local terms energy: -200.030597 where: bonds (distance) C4'-P energy: -38.201 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -34.000 flat angles P-C4'-P energy: -26.204 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: 7, replica: 4 ===================================== Write number: 211 Temperature: 1.200000 Total energy: -556.455671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.455671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.455671 (E_RNA) where: Base-Base interactions energy: -364.993 where: short stacking energy: -182.100 Base-Backbone interact. energy: -0.003 local terms energy: -191.460329 where: bonds (distance) C4'-P energy: -40.327 bonds (distance) P-C4' energy: -31.974 flat angles C4'-P-C4' energy: -39.219 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -50.128 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: 8, replica: 5 ===================================== Write number: 211 Temperature: 1.250000 Total energy: -418.128680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.128680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.128680 (E_RNA) where: Base-Base interactions energy: -262.977 where: short stacking energy: -134.563 Base-Backbone interact. energy: 3.001 local terms energy: -158.152831 where: bonds (distance) C4'-P energy: -41.785 bonds (distance) P-C4' energy: -27.323 flat angles C4'-P-C4' energy: -36.215 flat angles P-C4'-P energy: -22.416 tors. eta vs tors. theta energy: -30.413 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: 9, replica: 2 ===================================== Write number: 211 Temperature: 1.300000 Total energy: -205.330396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.330396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.330396 (E_RNA) where: Base-Base interactions energy: -92.002 where: short stacking energy: -66.097 Base-Backbone interact. energy: -0.560 local terms energy: -112.768272 where: bonds (distance) C4'-P energy: -41.304 bonds (distance) P-C4' energy: -31.120 flat angles C4'-P-C4' energy: -33.282 flat angles P-C4'-P energy: -11.003 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: 1 ===================================== Write number: 211 Temperature: 1.350000 Total energy: -201.575381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.575381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.575381 (E_RNA) where: Base-Base interactions energy: -60.939 where: short stacking energy: -57.474 Base-Backbone interact. energy: 0.479 local terms energy: -141.115477 where: bonds (distance) C4'-P energy: -39.020 bonds (distance) P-C4' energy: -37.749 flat angles C4'-P-C4' energy: -33.387 flat angles P-C4'-P energy: -28.817 tors. eta vs tors. theta energy: -2.142 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: 3 ===================================== Write number: 212 Temperature: 0.900000 Total energy: -768.405443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.405443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.405443 (E_RNA) where: Base-Base interactions energy: -519.314 where: short stacking energy: -224.366 Base-Backbone interact. energy: -1.686 local terms energy: -247.406317 where: bonds (distance) C4'-P energy: -44.016 bonds (distance) P-C4' energy: -40.884 flat angles C4'-P-C4' energy: -53.135 flat angles P-C4'-P energy: -37.622 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: 2, replica: 8 ===================================== Write number: 212 Temperature: 0.950000 Total energy: -762.554426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.554426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.554426 (E_RNA) where: Base-Base interactions energy: -514.398 where: short stacking energy: -236.740 Base-Backbone interact. energy: -0.423 local terms energy: -247.732695 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -45.961 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -39.932 tors. eta vs tors. theta energy: -67.624 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: 3, replica: 9 ===================================== Write number: 212 Temperature: 1.000000 Total energy: -695.519328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.519328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.519328 (E_RNA) where: Base-Base interactions energy: -476.464 where: short stacking energy: -203.383 Base-Backbone interact. energy: -3.161 local terms energy: -215.893852 where: bonds (distance) C4'-P energy: -40.917 bonds (distance) P-C4' energy: -46.044 flat angles C4'-P-C4' energy: -44.181 flat angles P-C4'-P energy: -31.473 tors. eta vs tors. theta energy: -53.280 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: 212 Temperature: 1.050000 Total energy: -724.175462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.175462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.175462 (E_RNA) where: Base-Base interactions energy: -498.701 where: short stacking energy: -210.463 Base-Backbone interact. energy: -0.711 local terms energy: -224.763027 where: bonds (distance) C4'-P energy: -38.422 bonds (distance) P-C4' energy: -40.146 flat angles C4'-P-C4' energy: -46.409 flat angles P-C4'-P energy: -32.653 tors. eta vs tors. theta energy: -67.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 212 Temperature: 1.100000 Total energy: -652.282069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.282069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.282069 (E_RNA) where: Base-Base interactions energy: -426.038 where: short stacking energy: -204.603 Base-Backbone interact. energy: -0.813 local terms energy: -225.430884 where: bonds (distance) C4'-P energy: -42.214 bonds (distance) P-C4' energy: -41.031 flat angles C4'-P-C4' energy: -52.811 flat angles P-C4'-P energy: -35.370 tors. eta vs tors. theta energy: -54.005 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: 6, replica: 7 ===================================== Write number: 212 Temperature: 1.150000 Total energy: -572.382878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.382878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.382878 (E_RNA) where: Base-Base interactions energy: -385.747 where: short stacking energy: -165.298 Base-Backbone interact. energy: -0.365 local terms energy: -186.271466 where: bonds (distance) C4'-P energy: -34.629 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -41.517 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -38.747 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: 7, replica: 4 ===================================== Write number: 212 Temperature: 1.200000 Total energy: -566.437003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.437003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.437003 (E_RNA) where: Base-Base interactions energy: -372.616 where: short stacking energy: -171.441 Base-Backbone interact. energy: -0.785 local terms energy: -193.036369 where: bonds (distance) C4'-P energy: -33.085 bonds (distance) P-C4' energy: -33.348 flat angles C4'-P-C4' energy: -47.340 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -48.336 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: 5 ===================================== Write number: 212 Temperature: 1.250000 Total energy: -428.998845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.998845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.998845 (E_RNA) where: Base-Base interactions energy: -275.564 where: short stacking energy: -150.895 Base-Backbone interact. energy: 0.374 local terms energy: -153.809154 where: bonds (distance) C4'-P energy: -30.102 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -33.705 flat angles P-C4'-P energy: -12.802 tors. eta vs tors. theta energy: -33.407 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 212 Temperature: 1.300000 Total energy: -210.036009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.036009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.036009 (E_RNA) where: Base-Base interactions energy: -75.072 where: short stacking energy: -63.140 Base-Backbone interact. energy: 0.019 local terms energy: -134.982555 where: bonds (distance) C4'-P energy: -27.781 bonds (distance) P-C4' energy: -41.664 flat angles C4'-P-C4' energy: -40.920 flat angles P-C4'-P energy: -30.634 tors. eta vs tors. theta energy: 6.016 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: 10, replica: 2 ===================================== Write number: 212 Temperature: 1.350000 Total energy: -194.232740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.232740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.232740 (E_RNA) where: Base-Base interactions energy: -66.675 where: short stacking energy: -53.026 Base-Backbone interact. energy: -0.788 local terms energy: -126.769175 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -35.702 flat angles C4'-P-C4' energy: -28.837 flat angles P-C4'-P energy: -24.964 tors. eta vs tors. theta energy: 2.979 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: 1, replica: 3 ===================================== Write number: 213 Temperature: 0.900000 Total energy: -787.787458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.787458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.787458 (E_RNA) where: Base-Base interactions energy: -549.588 where: short stacking energy: -232.032 Base-Backbone interact. energy: -0.773 local terms energy: -237.425831 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -41.600 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -68.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 213 Temperature: 0.950000 Total energy: -761.622491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.622491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.622491 (E_RNA) where: Base-Base interactions energy: -512.988 where: short stacking energy: -231.387 Base-Backbone interact. energy: -0.372 local terms energy: -248.262802 where: bonds (distance) C4'-P energy: -46.037 bonds (distance) P-C4' energy: -48.394 flat angles C4'-P-C4' energy: -49.392 flat angles P-C4'-P energy: -35.995 tors. eta vs tors. theta energy: -68.444 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: 3, replica: 9 ===================================== Write number: 213 Temperature: 1.000000 Total energy: -687.115045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.115045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.115045 (E_RNA) where: Base-Base interactions energy: -456.331 where: short stacking energy: -210.474 Base-Backbone interact. energy: -0.417 local terms energy: -230.366816 where: bonds (distance) C4'-P energy: -39.014 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -47.285 flat angles P-C4'-P energy: -32.454 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: 4, replica: 10 ===================================== Write number: 213 Temperature: 1.050000 Total energy: -723.607053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.607053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.607053 (E_RNA) where: Base-Base interactions energy: -494.772 where: short stacking energy: -202.938 Base-Backbone interact. energy: -0.011 local terms energy: -228.823910 where: bonds (distance) C4'-P energy: -40.983 bonds (distance) P-C4' energy: -40.620 flat angles C4'-P-C4' energy: -48.522 flat angles P-C4'-P energy: -32.504 tors. eta vs tors. theta energy: -66.194 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: 5, replica: 6 ===================================== Write number: 213 Temperature: 1.100000 Total energy: -629.301999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.301999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.301999 (E_RNA) where: Base-Base interactions energy: -422.955 where: short stacking energy: -197.682 Base-Backbone interact. energy: -0.063 local terms energy: -206.283954 where: bonds (distance) C4'-P energy: -38.813 bonds (distance) P-C4' energy: -32.645 flat angles C4'-P-C4' energy: -43.142 flat angles P-C4'-P energy: -28.499 tors. eta vs tors. theta energy: -63.184 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: 6, replica: 4 ===================================== Write number: 213 Temperature: 1.150000 Total energy: -586.504837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.504837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.504837 (E_RNA) where: Base-Base interactions energy: -388.756 where: short stacking energy: -176.999 Base-Backbone interact. energy: -1.061 local terms energy: -196.688609 where: bonds (distance) C4'-P energy: -49.309 bonds (distance) P-C4' energy: -34.971 flat angles C4'-P-C4' energy: -40.389 flat angles P-C4'-P energy: -22.688 tors. eta vs tors. theta energy: -49.332 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: 7, replica: 7 ===================================== Write number: 213 Temperature: 1.200000 Total energy: -538.174667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.174667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.174667 (E_RNA) where: Base-Base interactions energy: -368.409 where: short stacking energy: -159.861 Base-Backbone interact. energy: -1.100 local terms energy: -168.666162 where: bonds (distance) C4'-P energy: -37.017 bonds (distance) P-C4' energy: -34.892 flat angles C4'-P-C4' energy: -41.164 flat angles P-C4'-P energy: -11.825 tors. eta vs tors. theta energy: -43.769 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 213 Temperature: 1.250000 Total energy: -403.653613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.653613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.653613 (E_RNA) where: Base-Base interactions energy: -244.781 where: short stacking energy: -120.030 Base-Backbone interact. energy: 2.947 local terms energy: -161.820444 where: bonds (distance) C4'-P energy: -39.970 bonds (distance) P-C4' energy: -43.672 flat angles C4'-P-C4' energy: -40.367 flat angles P-C4'-P energy: -16.495 tors. eta vs tors. theta energy: -21.317 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: 9, replica: 1 ===================================== Write number: 213 Temperature: 1.300000 Total energy: -213.126774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.126774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.126774 (E_RNA) where: Base-Base interactions energy: -76.783 where: short stacking energy: -71.806 Base-Backbone interact. energy: -1.006 local terms energy: -135.338090 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -29.385 flat angles C4'-P-C4' energy: -30.659 flat angles P-C4'-P energy: -29.553 tors. eta vs tors. theta energy: -8.243 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: 10, replica: 2 ===================================== Write number: 213 Temperature: 1.350000 Total energy: -199.480556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.480556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.480556 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -56.397 Base-Backbone interact. energy: -0.847 local terms energy: -131.790403 where: bonds (distance) C4'-P energy: -43.835 bonds (distance) P-C4' energy: -47.272 flat angles C4'-P-C4' energy: -28.202 flat angles P-C4'-P energy: -15.288 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: 3 ===================================== Write number: 214 Temperature: 0.900000 Total energy: -775.731357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.731357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.731357 (E_RNA) where: Base-Base interactions energy: -532.794 where: short stacking energy: -225.023 Base-Backbone interact. energy: 0.141 local terms energy: -243.078821 where: bonds (distance) C4'-P energy: -45.693 bonds (distance) P-C4' energy: -46.041 flat angles C4'-P-C4' energy: -49.303 flat angles P-C4'-P energy: -39.693 tors. eta vs tors. theta energy: -62.349 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: 2, replica: 8 ===================================== Write number: 214 Temperature: 0.950000 Total energy: -748.486553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.486553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.486553 (E_RNA) where: Base-Base interactions energy: -510.522 where: short stacking energy: -223.439 Base-Backbone interact. energy: -0.651 local terms energy: -237.314038 where: bonds (distance) C4'-P energy: -42.621 bonds (distance) P-C4' energy: -42.605 flat angles C4'-P-C4' energy: -47.995 flat angles P-C4'-P energy: -40.439 tors. eta vs tors. theta energy: -63.654 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: 10 ===================================== Write number: 214 Temperature: 1.000000 Total energy: -722.590898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.590898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.590898 (E_RNA) where: Base-Base interactions energy: -495.958 where: short stacking energy: -204.320 Base-Backbone interact. energy: -1.465 local terms energy: -225.168020 where: bonds (distance) C4'-P energy: -43.079 bonds (distance) P-C4' energy: -40.511 flat angles C4'-P-C4' energy: -49.807 flat angles P-C4'-P energy: -32.170 tors. eta vs tors. theta energy: -59.601 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: 4, replica: 9 ===================================== Write number: 214 Temperature: 1.050000 Total energy: -663.584721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.584721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.584721 (E_RNA) where: Base-Base interactions energy: -441.902 where: short stacking energy: -195.827 Base-Backbone interact. energy: -0.996 local terms energy: -220.686639 where: bonds (distance) C4'-P energy: -39.500 bonds (distance) P-C4' energy: -42.014 flat angles C4'-P-C4' energy: -48.801 flat angles P-C4'-P energy: -31.916 tors. eta vs tors. theta energy: -58.455 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: 5, replica: 4 ===================================== Write number: 214 Temperature: 1.100000 Total energy: -619.833588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.833588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.833588 (E_RNA) where: Base-Base interactions energy: -402.519 where: short stacking energy: -177.643 Base-Backbone interact. energy: -0.459 local terms energy: -216.855669 where: bonds (distance) C4'-P energy: -44.258 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -30.200 tors. eta vs tors. theta energy: -54.126 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: 6, replica: 6 ===================================== Write number: 214 Temperature: 1.150000 Total energy: -626.994443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.994443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.994443 (E_RNA) where: Base-Base interactions energy: -406.153 where: short stacking energy: -187.002 Base-Backbone interact. energy: -0.347 local terms energy: -220.494204 where: bonds (distance) C4'-P energy: -49.221 bonds (distance) P-C4' energy: -43.407 flat angles C4'-P-C4' energy: -43.851 flat angles P-C4'-P energy: -32.368 tors. eta vs tors. theta energy: -51.647 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 214 Temperature: 1.200000 Total energy: -530.134979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.134979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.134979 (E_RNA) where: Base-Base interactions energy: -339.238 where: short stacking energy: -154.151 Base-Backbone interact. energy: -0.498 local terms energy: -190.398717 where: bonds (distance) C4'-P energy: -43.012 bonds (distance) P-C4' energy: -37.242 flat angles C4'-P-C4' energy: -47.233 flat angles P-C4'-P energy: -26.794 tors. eta vs tors. theta energy: -36.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 214 Temperature: 1.250000 Total energy: -419.466860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.466860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.466860 (E_RNA) where: Base-Base interactions energy: -246.462 where: short stacking energy: -124.029 Base-Backbone interact. energy: 0.458 local terms energy: -173.462728 where: bonds (distance) C4'-P energy: -42.920 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -42.131 flat angles P-C4'-P energy: -20.530 tors. eta vs tors. theta energy: -29.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 214 Temperature: 1.300000 Total energy: -217.538447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.538447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.538447 (E_RNA) where: Base-Base interactions energy: -78.939 where: short stacking energy: -77.811 Base-Backbone interact. energy: -0.438 local terms energy: -138.161288 where: bonds (distance) C4'-P energy: -39.100 bonds (distance) P-C4' energy: -39.866 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: -1.885 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: 10, replica: 2 ===================================== Write number: 214 Temperature: 1.350000 Total energy: -234.125058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.125058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.125058 (E_RNA) where: Base-Base interactions energy: -103.989 where: short stacking energy: -67.285 Base-Backbone interact. energy: -1.134 local terms energy: -129.001823 where: bonds (distance) C4'-P energy: -41.016 bonds (distance) P-C4' energy: -41.538 flat angles C4'-P-C4' energy: -32.461 flat angles P-C4'-P energy: -14.037 tors. eta vs tors. theta energy: 0.050 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 215 Temperature: 0.900000 Total energy: -782.928850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.928850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.928850 (E_RNA) where: Base-Base interactions energy: -528.519 where: short stacking energy: -245.328 Base-Backbone interact. energy: -0.138 local terms energy: -254.272114 where: bonds (distance) C4'-P energy: -50.990 bonds (distance) P-C4' energy: -50.414 flat angles C4'-P-C4' energy: -53.514 flat angles P-C4'-P energy: -29.507 tors. eta vs tors. theta energy: -69.847 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: 2, replica: 8 ===================================== Write number: 215 Temperature: 0.950000 Total energy: -749.259172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.259172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.259172 (E_RNA) where: Base-Base interactions energy: -507.557 where: short stacking energy: -221.149 Base-Backbone interact. energy: -1.502 local terms energy: -240.200033 where: bonds (distance) C4'-P energy: -47.189 bonds (distance) P-C4' energy: -45.755 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -60.852 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: 3, replica: 10 ===================================== Write number: 215 Temperature: 1.000000 Total energy: -738.169266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.169266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.169266 (E_RNA) where: Base-Base interactions energy: -506.106 where: short stacking energy: -216.590 Base-Backbone interact. energy: -0.629 local terms energy: -231.434302 where: bonds (distance) C4'-P energy: -38.320 bonds (distance) P-C4' energy: -44.695 flat angles C4'-P-C4' energy: -51.456 flat angles P-C4'-P energy: -31.255 tors. eta vs tors. theta energy: -65.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 215 Temperature: 1.050000 Total energy: -673.039264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.039264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.039264 (E_RNA) where: Base-Base interactions energy: -447.728 where: short stacking energy: -199.974 Base-Backbone interact. energy: 0.307 local terms energy: -225.618798 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -44.790 flat angles C4'-P-C4' energy: -43.236 flat angles P-C4'-P energy: -41.320 tors. eta vs tors. theta energy: -52.676 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: 5, replica: 4 ===================================== Write number: 215 Temperature: 1.100000 Total energy: -620.336121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.336121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.336121 (E_RNA) where: Base-Base interactions energy: -415.732 where: short stacking energy: -179.862 Base-Backbone interact. energy: -0.392 local terms energy: -204.211290 where: bonds (distance) C4'-P energy: -35.697 bonds (distance) P-C4' energy: -40.966 flat angles C4'-P-C4' energy: -43.269 flat angles P-C4'-P energy: -29.159 tors. eta vs tors. theta energy: -55.121 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 215 Temperature: 1.150000 Total energy: -615.391326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.391326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.391326 (E_RNA) where: Base-Base interactions energy: -412.245 where: short stacking energy: -184.443 Base-Backbone interact. energy: -0.181 local terms energy: -202.965292 where: bonds (distance) C4'-P energy: -40.775 bonds (distance) P-C4' energy: -36.145 flat angles C4'-P-C4' energy: -48.020 flat angles P-C4'-P energy: -27.586 tors. eta vs tors. theta energy: -50.439 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: 7, replica: 7 ===================================== Write number: 215 Temperature: 1.200000 Total energy: -485.889482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.889482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.889482 (E_RNA) where: Base-Base interactions energy: -307.019 where: short stacking energy: -141.725 Base-Backbone interact. energy: 0.526 local terms energy: -179.396057 where: bonds (distance) C4'-P energy: -34.846 bonds (distance) P-C4' energy: -41.394 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -29.865 tors. eta vs tors. theta energy: -27.579 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: 5 ===================================== Write number: 215 Temperature: 1.250000 Total energy: -400.606324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -400.606324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -400.606324 (E_RNA) where: Base-Base interactions energy: -241.265 where: short stacking energy: -127.350 Base-Backbone interact. energy: -0.377 local terms energy: -158.964625 where: bonds (distance) C4'-P energy: -43.603 bonds (distance) P-C4' energy: -40.061 flat angles C4'-P-C4' energy: -30.181 flat angles P-C4'-P energy: -20.744 tors. eta vs tors. theta energy: -24.375 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: 9, replica: 1 ===================================== Write number: 215 Temperature: 1.300000 Total energy: -214.032685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.032685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.032685 (E_RNA) where: Base-Base interactions energy: -86.919 where: short stacking energy: -64.992 Base-Backbone interact. energy: 0.839 local terms energy: -127.952865 where: bonds (distance) C4'-P energy: -39.257 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -32.890 flat angles P-C4'-P energy: -22.609 tors. eta vs tors. theta energy: 8.610 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: 10, replica: 2 ===================================== Write number: 215 Temperature: 1.350000 Total energy: -241.501853 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.501853 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.501853 (E_RNA) where: Base-Base interactions energy: -107.938 where: short stacking energy: -64.991 Base-Backbone interact. energy: 0.447 local terms energy: -134.010759 where: bonds (distance) C4'-P energy: -31.068 bonds (distance) P-C4' energy: -35.027 flat angles C4'-P-C4' energy: -39.041 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: 0.314 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 216 Temperature: 0.900000 Total energy: -784.234613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.234613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.234613 (E_RNA) where: Base-Base interactions energy: -537.230 where: short stacking energy: -250.881 Base-Backbone interact. energy: -1.363 local terms energy: -245.641015 where: bonds (distance) C4'-P energy: -42.896 bonds (distance) P-C4' energy: -45.007 flat angles C4'-P-C4' energy: -49.712 flat angles P-C4'-P energy: -37.410 tors. eta vs tors. theta energy: -70.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 216 Temperature: 0.950000 Total energy: -750.031845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.031845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.031845 (E_RNA) where: Base-Base interactions energy: -509.742 where: short stacking energy: -231.835 Base-Backbone interact. energy: 1.898 local terms energy: -242.187297 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -41.552 flat angles C4'-P-C4' energy: -57.023 flat angles P-C4'-P energy: -35.268 tors. eta vs tors. theta energy: -68.937 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: 10 ===================================== Write number: 216 Temperature: 1.000000 Total energy: -736.329480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.329480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.329480 (E_RNA) where: Base-Base interactions energy: -501.627 where: short stacking energy: -204.778 Base-Backbone interact. energy: 0.538 local terms energy: -235.240239 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -45.550 flat angles C4'-P-C4' energy: -51.633 flat angles P-C4'-P energy: -34.262 tors. eta vs tors. theta energy: -68.140 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: 4, replica: 9 ===================================== Write number: 216 Temperature: 1.050000 Total energy: -655.264824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.264824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.264824 (E_RNA) where: Base-Base interactions energy: -439.849 where: short stacking energy: -193.602 Base-Backbone interact. energy: -1.320 local terms energy: -214.096221 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -45.089 flat angles C4'-P-C4' energy: -43.982 flat angles P-C4'-P energy: -31.517 tors. eta vs tors. theta energy: -51.461 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: 6 ===================================== Write number: 216 Temperature: 1.100000 Total energy: -613.254920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.254920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.254920 (E_RNA) where: Base-Base interactions energy: -397.380 where: short stacking energy: -193.097 Base-Backbone interact. energy: -1.103 local terms energy: -214.772449 where: bonds (distance) C4'-P energy: -45.844 bonds (distance) P-C4' energy: -42.863 flat angles C4'-P-C4' energy: -43.117 flat angles P-C4'-P energy: -26.631 tors. eta vs tors. theta energy: -56.317 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: 4 ===================================== Write number: 216 Temperature: 1.150000 Total energy: -575.375783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.375783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.375783 (E_RNA) where: Base-Base interactions energy: -380.918 where: short stacking energy: -170.102 Base-Backbone interact. energy: -1.157 local terms energy: -193.301615 where: bonds (distance) C4'-P energy: -35.933 bonds (distance) P-C4' energy: -39.801 flat angles C4'-P-C4' energy: -47.558 flat angles P-C4'-P energy: -21.479 tors. eta vs tors. theta energy: -48.530 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 216 Temperature: 1.200000 Total energy: -487.338751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.338751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.338751 (E_RNA) where: Base-Base interactions energy: -334.417 where: short stacking energy: -153.879 Base-Backbone interact. energy: -0.932 local terms energy: -151.989432 where: bonds (distance) C4'-P energy: -36.002 bonds (distance) P-C4' energy: -29.449 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -14.663 tors. eta vs tors. theta energy: -30.448 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: 5 ===================================== Write number: 216 Temperature: 1.250000 Total energy: -431.240131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.240131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.240131 (E_RNA) where: Base-Base interactions energy: -251.720 where: short stacking energy: -126.422 Base-Backbone interact. energy: -0.320 local terms energy: -179.200437 where: bonds (distance) C4'-P energy: -38.270 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -36.981 flat angles P-C4'-P energy: -20.853 tors. eta vs tors. theta energy: -41.052 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: 9, replica: 2 ===================================== Write number: 216 Temperature: 1.300000 Total energy: -221.558019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.558019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.558019 (E_RNA) where: Base-Base interactions energy: -91.040 where: short stacking energy: -74.569 Base-Backbone interact. energy: -0.235 local terms energy: -130.282918 where: bonds (distance) C4'-P energy: -37.315 bonds (distance) P-C4' energy: -37.414 flat angles C4'-P-C4' energy: -34.651 flat angles P-C4'-P energy: -13.279 tors. eta vs tors. theta energy: -7.625 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: 216 Temperature: 1.350000 Total energy: -193.194808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.194808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.194808 (E_RNA) where: Base-Base interactions energy: -70.653 where: short stacking energy: -63.444 Base-Backbone interact. energy: 1.115 local terms energy: -123.657231 where: bonds (distance) C4'-P energy: -38.308 bonds (distance) P-C4' energy: -46.553 flat angles C4'-P-C4' energy: -28.562 flat angles P-C4'-P energy: -14.038 tors. eta vs tors. theta energy: 3.803 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: 1, replica: 3 ===================================== Write number: 217 Temperature: 0.900000 Total energy: -770.764121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.764121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.764121 (E_RNA) where: Base-Base interactions energy: -528.891 where: short stacking energy: -236.641 Base-Backbone interact. energy: -1.833 local terms energy: -240.039978 where: bonds (distance) C4'-P energy: -47.835 bonds (distance) P-C4' energy: -47.983 flat angles C4'-P-C4' energy: -42.153 flat angles P-C4'-P energy: -32.649 tors. eta vs tors. theta energy: -69.419 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: 8 ===================================== Write number: 217 Temperature: 0.950000 Total energy: -757.777673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.777673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.777673 (E_RNA) where: Base-Base interactions energy: -510.197 where: short stacking energy: -227.886 Base-Backbone interact. energy: -0.192 local terms energy: -247.388959 where: bonds (distance) C4'-P energy: -47.081 bonds (distance) P-C4' energy: -49.198 flat angles C4'-P-C4' energy: -50.503 flat angles P-C4'-P energy: -33.198 tors. eta vs tors. theta energy: -67.409 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: 3, replica: 10 ===================================== Write number: 217 Temperature: 1.000000 Total energy: -734.867639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.867639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.867639 (E_RNA) where: Base-Base interactions energy: -498.797 where: short stacking energy: -205.738 Base-Backbone interact. energy: -0.988 local terms energy: -235.082446 where: bonds (distance) C4'-P energy: -48.860 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -46.676 flat angles P-C4'-P energy: -31.800 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: 4, replica: 9 ===================================== Write number: 217 Temperature: 1.050000 Total energy: -675.957544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.957544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.957544 (E_RNA) where: Base-Base interactions energy: -451.229 where: short stacking energy: -206.517 Base-Backbone interact. energy: -0.033 local terms energy: -224.695568 where: bonds (distance) C4'-P energy: -46.906 bonds (distance) P-C4' energy: -45.922 flat angles C4'-P-C4' energy: -41.404 flat angles P-C4'-P energy: -30.451 tors. eta vs tors. theta energy: -60.013 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 217 Temperature: 1.100000 Total energy: -613.534180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.534180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.534180 (E_RNA) where: Base-Base interactions energy: -398.444 where: short stacking energy: -183.689 Base-Backbone interact. energy: -0.156 local terms energy: -214.934138 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -43.891 flat angles C4'-P-C4' energy: -41.916 flat angles P-C4'-P energy: -26.903 tors. eta vs tors. theta energy: -51.226 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: 217 Temperature: 1.150000 Total energy: -578.298673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.298673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.298673 (E_RNA) where: Base-Base interactions energy: -375.423 where: short stacking energy: -159.787 Base-Backbone interact. energy: -1.000 local terms energy: -201.875817 where: bonds (distance) C4'-P energy: -46.274 bonds (distance) P-C4' energy: -41.142 flat angles C4'-P-C4' energy: -43.488 flat angles P-C4'-P energy: -24.073 tors. eta vs tors. theta energy: -46.899 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: 7 ===================================== Write number: 217 Temperature: 1.200000 Total energy: -492.849982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.849982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.849982 (E_RNA) where: Base-Base interactions energy: -309.217 where: short stacking energy: -138.909 Base-Backbone interact. energy: -0.599 local terms energy: -183.033882 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -34.424 flat angles C4'-P-C4' energy: -36.746 flat angles P-C4'-P energy: -23.288 tors. eta vs tors. theta energy: -43.136 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: 5 ===================================== Write number: 217 Temperature: 1.250000 Total energy: -436.663601 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.663601 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.663601 (E_RNA) where: Base-Base interactions energy: -264.891 where: short stacking energy: -135.210 Base-Backbone interact. energy: -0.603 local terms energy: -171.169828 where: bonds (distance) C4'-P energy: -39.679 bonds (distance) P-C4' energy: -36.750 flat angles C4'-P-C4' energy: -38.369 flat angles P-C4'-P energy: -25.484 tors. eta vs tors. theta energy: -30.889 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: 9, replica: 2 ===================================== Write number: 217 Temperature: 1.300000 Total energy: -291.745793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.745793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.745793 (E_RNA) where: Base-Base interactions energy: -159.826 where: short stacking energy: -85.059 Base-Backbone interact. energy: 0.266 local terms energy: -132.185214 where: bonds (distance) C4'-P energy: -34.693 bonds (distance) P-C4' energy: -33.862 flat angles C4'-P-C4' energy: -33.796 flat angles P-C4'-P energy: -14.439 tors. eta vs tors. theta energy: -15.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 217 Temperature: 1.350000 Total energy: -206.929250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.929250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.929250 (E_RNA) where: Base-Base interactions energy: -59.747 where: short stacking energy: -40.504 Base-Backbone interact. energy: 4.645 local terms energy: -151.827094 where: bonds (distance) C4'-P energy: -46.460 bonds (distance) P-C4' energy: -40.337 flat angles C4'-P-C4' energy: -42.560 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: 5.396 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: 1, replica: 3 ===================================== Write number: 218 Temperature: 0.900000 Total energy: -777.149503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.149503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.149503 (E_RNA) where: Base-Base interactions energy: -530.131 where: short stacking energy: -230.180 Base-Backbone interact. energy: -0.705 local terms energy: -246.314314 where: bonds (distance) C4'-P energy: -37.513 bonds (distance) P-C4' energy: -52.854 flat angles C4'-P-C4' energy: -48.185 flat angles P-C4'-P energy: -35.175 tors. eta vs tors. theta energy: -72.588 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 218 Temperature: 0.950000 Total energy: -755.548885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.548885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.548885 (E_RNA) where: Base-Base interactions energy: -518.295 where: short stacking energy: -230.026 Base-Backbone interact. energy: -1.160 local terms energy: -236.094443 where: bonds (distance) C4'-P energy: -45.922 bonds (distance) P-C4' energy: -45.181 flat angles C4'-P-C4' energy: -48.722 flat angles P-C4'-P energy: -31.135 tors. eta vs tors. theta energy: -65.135 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: 10 ===================================== Write number: 218 Temperature: 1.000000 Total energy: -738.995990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.995990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.995990 (E_RNA) where: Base-Base interactions energy: -499.018 where: short stacking energy: -207.227 Base-Backbone interact. energy: 0.470 local terms energy: -240.447883 where: bonds (distance) C4'-P energy: -48.173 bonds (distance) P-C4' energy: -41.361 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -33.853 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: 4, replica: 9 ===================================== Write number: 218 Temperature: 1.050000 Total energy: -667.222709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.222709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.222709 (E_RNA) where: Base-Base interactions energy: -445.882 where: short stacking energy: -213.928 Base-Backbone interact. energy: -0.721 local terms energy: -220.619521 where: bonds (distance) C4'-P energy: -37.868 bonds (distance) P-C4' energy: -42.553 flat angles C4'-P-C4' energy: -45.297 flat angles P-C4'-P energy: -24.846 tors. eta vs tors. theta energy: -70.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 218 Temperature: 1.100000 Total energy: -644.070608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.070608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.070608 (E_RNA) where: Base-Base interactions energy: -432.109 where: short stacking energy: -185.226 Base-Backbone interact. energy: -1.089 local terms energy: -210.872002 where: bonds (distance) C4'-P energy: -34.670 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -41.170 flat angles P-C4'-P energy: -30.932 tors. eta vs tors. theta energy: -59.482 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: 218 Temperature: 1.150000 Total energy: -576.851230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.851230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.851230 (E_RNA) where: Base-Base interactions energy: -367.742 where: short stacking energy: -181.304 Base-Backbone interact. energy: 3.705 local terms energy: -212.813488 where: bonds (distance) C4'-P energy: -43.330 bonds (distance) P-C4' energy: -43.934 flat angles C4'-P-C4' energy: -42.103 flat angles P-C4'-P energy: -30.019 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: 7, replica: 5 ===================================== Write number: 218 Temperature: 1.200000 Total energy: -451.372524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -451.372524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -451.372524 (E_RNA) where: Base-Base interactions energy: -272.325 where: short stacking energy: -144.278 Base-Backbone interact. energy: -0.954 local terms energy: -178.093782 where: bonds (distance) C4'-P energy: -30.412 bonds (distance) P-C4' energy: -41.738 flat angles C4'-P-C4' energy: -39.129 flat angles P-C4'-P energy: -28.563 tors. eta vs tors. theta energy: -38.252 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: 7 ===================================== Write number: 218 Temperature: 1.250000 Total energy: -438.667445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.667445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.667445 (E_RNA) where: Base-Base interactions energy: -277.505 where: short stacking energy: -134.524 Base-Backbone interact. energy: 1.067 local terms energy: -162.229597 where: bonds (distance) C4'-P energy: -41.756 bonds (distance) P-C4' energy: -40.879 flat angles C4'-P-C4' energy: -38.316 flat angles P-C4'-P energy: -17.098 tors. eta vs tors. theta energy: -24.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 218 Temperature: 1.300000 Total energy: -307.185967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.185967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.185967 (E_RNA) where: Base-Base interactions energy: -168.473 where: short stacking energy: -88.323 Base-Backbone interact. energy: 0.148 local terms energy: -138.860753 where: bonds (distance) C4'-P energy: -38.326 bonds (distance) P-C4' energy: -30.612 flat angles C4'-P-C4' energy: -37.864 flat angles P-C4'-P energy: -24.454 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 218 Temperature: 1.350000 Total energy: -205.256604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.256604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.256604 (E_RNA) where: Base-Base interactions energy: -96.972 where: short stacking energy: -66.591 Base-Backbone interact. energy: 0.969 local terms energy: -109.253661 where: bonds (distance) C4'-P energy: -49.111 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -19.128 flat angles P-C4'-P energy: -8.014 tors. eta vs tors. theta energy: 7.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 219 Temperature: 0.900000 Total energy: -769.770225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.770225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.770225 (E_RNA) where: Base-Base interactions energy: -515.560 where: short stacking energy: -236.921 Base-Backbone interact. energy: -0.183 local terms energy: -254.027309 where: bonds (distance) C4'-P energy: -48.796 bonds (distance) P-C4' energy: -48.684 flat angles C4'-P-C4' energy: -47.111 flat angles P-C4'-P energy: -39.036 tors. eta vs tors. theta energy: -70.401 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: 8 ===================================== Write number: 219 Temperature: 0.950000 Total energy: -759.747861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.747861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.747861 (E_RNA) where: Base-Base interactions energy: -511.555 where: short stacking energy: -235.536 Base-Backbone interact. energy: -0.170 local terms energy: -248.022865 where: bonds (distance) C4'-P energy: -47.890 bonds (distance) P-C4' energy: -41.512 flat angles C4'-P-C4' energy: -52.713 flat angles P-C4'-P energy: -35.864 tors. eta vs tors. theta energy: -70.043 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: 10 ===================================== Write number: 219 Temperature: 1.000000 Total energy: -731.075351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.075351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.075351 (E_RNA) where: Base-Base interactions energy: -509.128 where: short stacking energy: -211.344 Base-Backbone interact. energy: 0.162 local terms energy: -222.110041 where: bonds (distance) C4'-P energy: -40.261 bonds (distance) P-C4' energy: -41.985 flat angles C4'-P-C4' energy: -48.336 flat angles P-C4'-P energy: -25.666 tors. eta vs tors. theta energy: -65.862 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: 4, replica: 9 ===================================== Write number: 219 Temperature: 1.050000 Total energy: -680.111340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.111340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.111340 (E_RNA) where: Base-Base interactions energy: -470.354 where: short stacking energy: -217.811 Base-Backbone interact. energy: -0.143 local terms energy: -209.614484 where: bonds (distance) C4'-P energy: -30.917 bonds (distance) P-C4' energy: -41.426 flat angles C4'-P-C4' energy: -48.208 flat angles P-C4'-P energy: -28.799 tors. eta vs tors. theta energy: -60.265 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 219 Temperature: 1.100000 Total energy: -638.532950 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.532950 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.532950 (E_RNA) where: Base-Base interactions energy: -411.166 where: short stacking energy: -192.332 Base-Backbone interact. energy: -1.826 local terms energy: -225.540486 where: bonds (distance) C4'-P energy: -36.769 bonds (distance) P-C4' energy: -46.020 flat angles C4'-P-C4' energy: -52.087 flat angles P-C4'-P energy: -29.987 tors. eta vs tors. theta energy: -60.678 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: 4 ===================================== Write number: 219 Temperature: 1.150000 Total energy: -584.203953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.203953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.203953 (E_RNA) where: Base-Base interactions energy: -367.699 where: short stacking energy: -166.575 Base-Backbone interact. energy: -0.431 local terms energy: -216.073741 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -43.740 flat angles C4'-P-C4' energy: -50.668 flat angles P-C4'-P energy: -24.292 tors. eta vs tors. theta energy: -52.274 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: 7, replica: 5 ===================================== Write number: 219 Temperature: 1.200000 Total energy: -437.646456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -437.646456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -437.646456 (E_RNA) where: Base-Base interactions energy: -260.715 where: short stacking energy: -141.788 Base-Backbone interact. energy: -1.038 local terms energy: -175.893512 where: bonds (distance) C4'-P energy: -29.079 bonds (distance) P-C4' energy: -49.945 flat angles C4'-P-C4' energy: -37.192 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: -33.752 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: 7 ===================================== Write number: 219 Temperature: 1.250000 Total energy: -415.480129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.480129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.480129 (E_RNA) where: Base-Base interactions energy: -254.465 where: short stacking energy: -114.615 Base-Backbone interact. energy: 2.241 local terms energy: -163.255694 where: bonds (distance) C4'-P energy: -34.062 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -23.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 219 Temperature: 1.300000 Total energy: -309.542920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.542920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.542920 (E_RNA) where: Base-Base interactions energy: -159.429 where: short stacking energy: -79.881 Base-Backbone interact. energy: 1.670 local terms energy: -151.784691 where: bonds (distance) C4'-P energy: -34.323 bonds (distance) P-C4' energy: -50.376 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -27.017 tors. eta vs tors. theta energy: -2.662 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 219 Temperature: 1.350000 Total energy: -211.479101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.479101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.479101 (E_RNA) where: Base-Base interactions energy: -76.394 where: short stacking energy: -66.882 Base-Backbone interact. energy: 1.486 local terms energy: -136.570549 where: bonds (distance) C4'-P energy: -32.986 bonds (distance) P-C4' energy: -37.846 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -19.883 tors. eta vs tors. theta energy: -4.346 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: 3 ===================================== Write number: 220 Temperature: 0.900000 Total energy: -747.525039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.525039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.525039 (E_RNA) where: Base-Base interactions energy: -513.462 where: short stacking energy: -218.705 Base-Backbone interact. energy: -1.618 local terms energy: -232.444668 where: bonds (distance) C4'-P energy: -39.519 bonds (distance) P-C4' energy: -47.971 flat angles C4'-P-C4' energy: -45.462 flat angles P-C4'-P energy: -33.877 tors. eta vs tors. theta energy: -65.615 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 220 Temperature: 0.950000 Total energy: -763.807986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.807986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.807986 (E_RNA) where: Base-Base interactions energy: -503.761 where: short stacking energy: -231.062 Base-Backbone interact. energy: -0.389 local terms energy: -259.657353 where: bonds (distance) C4'-P energy: -52.718 bonds (distance) P-C4' energy: -49.620 flat angles C4'-P-C4' energy: -49.960 flat angles P-C4'-P energy: -34.001 tors. eta vs tors. theta energy: -73.359 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: 3, replica: 10 ===================================== Write number: 220 Temperature: 1.000000 Total energy: -733.177971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.177971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.177971 (E_RNA) where: Base-Base interactions energy: -480.818 where: short stacking energy: -218.505 Base-Backbone interact. energy: -0.766 local terms energy: -251.593592 where: bonds (distance) C4'-P energy: -53.504 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -49.536 flat angles P-C4'-P energy: -31.406 tors. eta vs tors. theta energy: -69.483 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: 9 ===================================== Write number: 220 Temperature: 1.050000 Total energy: -663.969431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.969431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.969431 (E_RNA) where: Base-Base interactions energy: -436.554 where: short stacking energy: -192.087 Base-Backbone interact. energy: -0.408 local terms energy: -227.006994 where: bonds (distance) C4'-P energy: -46.189 bonds (distance) P-C4' energy: -50.478 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -48.957 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: 220 Temperature: 1.100000 Total energy: -631.962276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.962276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.962276 (E_RNA) where: Base-Base interactions energy: -403.685 where: short stacking energy: -185.986 Base-Backbone interact. energy: -0.250 local terms energy: -228.027237 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -42.923 flat angles C4'-P-C4' energy: -45.549 flat angles P-C4'-P energy: -36.877 tors. eta vs tors. theta energy: -51.527 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: 220 Temperature: 1.150000 Total energy: -575.363991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.363991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.363991 (E_RNA) where: Base-Base interactions energy: -374.831 where: short stacking energy: -193.448 Base-Backbone interact. energy: -0.487 local terms energy: -200.045608 where: bonds (distance) C4'-P energy: -36.892 bonds (distance) P-C4' energy: -37.724 flat angles C4'-P-C4' energy: -43.519 flat angles P-C4'-P energy: -28.671 tors. eta vs tors. theta energy: -53.239 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: 7 ===================================== Write number: 220 Temperature: 1.200000 Total energy: -392.723386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -392.723386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -392.723386 (E_RNA) where: Base-Base interactions energy: -224.203 where: short stacking energy: -119.157 Base-Backbone interact. energy: 1.318 local terms energy: -169.838504 where: bonds (distance) C4'-P energy: -45.652 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -37.893 flat angles P-C4'-P energy: -28.536 tors. eta vs tors. theta energy: -20.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 220 Temperature: 1.250000 Total energy: -410.704573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.704573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.704573 (E_RNA) where: Base-Base interactions energy: -251.518 where: short stacking energy: -122.557 Base-Backbone interact. energy: -1.257 local terms energy: -157.929925 where: bonds (distance) C4'-P energy: -31.871 bonds (distance) P-C4' energy: -39.185 flat angles C4'-P-C4' energy: -39.300 flat angles P-C4'-P energy: -18.901 tors. eta vs tors. theta energy: -28.673 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: 2 ===================================== Write number: 220 Temperature: 1.300000 Total energy: -216.239512 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.239512 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.239512 (E_RNA) where: Base-Base interactions energy: -85.734 where: short stacking energy: -64.632 Base-Backbone interact. energy: 0.807 local terms energy: -131.312507 where: bonds (distance) C4'-P energy: -26.825 bonds (distance) P-C4' energy: -41.921 flat angles C4'-P-C4' energy: -35.620 flat angles P-C4'-P energy: -22.762 tors. eta vs tors. theta energy: -4.185 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: 10, replica: 1 ===================================== Write number: 220 Temperature: 1.350000 Total energy: -214.728986 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.728986 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.728986 (E_RNA) where: Base-Base interactions energy: -82.809 where: short stacking energy: -61.034 Base-Backbone interact. energy: -0.076 local terms energy: -131.844738 where: bonds (distance) C4'-P energy: -37.564 bonds (distance) P-C4' energy: -37.004 flat angles C4'-P-C4' energy: -29.167 flat angles P-C4'-P energy: -25.107 tors. eta vs tors. theta energy: -3.003 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: 3 ===================================== Write number: 221 Temperature: 0.900000 Total energy: -774.700704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.700704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.700704 (E_RNA) where: Base-Base interactions energy: -537.700 where: short stacking energy: -210.498 Base-Backbone interact. energy: -1.328 local terms energy: -235.672521 where: bonds (distance) C4'-P energy: -46.627 bonds (distance) P-C4' energy: -46.570 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -38.754 tors. eta vs tors. theta energy: -56.532 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: 221 Temperature: 0.950000 Total energy: -756.951055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.951055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.951055 (E_RNA) where: Base-Base interactions energy: -516.131 where: short stacking energy: -213.826 Base-Backbone interact. energy: -1.273 local terms energy: -239.547003 where: bonds (distance) C4'-P energy: -47.190 bonds (distance) P-C4' energy: -36.161 flat angles C4'-P-C4' energy: -49.486 flat angles P-C4'-P energy: -39.515 tors. eta vs tors. theta energy: -67.195 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: 8 ===================================== Write number: 221 Temperature: 1.000000 Total energy: -743.783902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.783902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.783902 (E_RNA) where: Base-Base interactions energy: -497.078 where: short stacking energy: -223.947 Base-Backbone interact. energy: -0.587 local terms energy: -246.118660 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -46.386 flat angles C4'-P-C4' energy: -48.997 flat angles P-C4'-P energy: -34.013 tors. eta vs tors. theta energy: -71.354 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: 9 ===================================== Write number: 221 Temperature: 1.050000 Total energy: -678.624788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.624788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.624788 (E_RNA) where: Base-Base interactions energy: -441.634 where: short stacking energy: -200.326 Base-Backbone interact. energy: -1.200 local terms energy: -235.790336 where: bonds (distance) C4'-P energy: -47.010 bonds (distance) P-C4' energy: -46.384 flat angles C4'-P-C4' energy: -49.814 flat angles P-C4'-P energy: -35.355 tors. eta vs tors. theta energy: -57.228 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: 5, replica: 6 ===================================== Write number: 221 Temperature: 1.100000 Total energy: -640.796213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.796213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.796213 (E_RNA) where: Base-Base interactions energy: -443.685 where: short stacking energy: -191.766 Base-Backbone interact. energy: -0.611 local terms energy: -196.500929 where: bonds (distance) C4'-P energy: -34.914 bonds (distance) P-C4' energy: -33.678 flat angles C4'-P-C4' energy: -43.730 flat angles P-C4'-P energy: -28.644 tors. eta vs tors. theta energy: -55.536 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: 6, replica: 4 ===================================== Write number: 221 Temperature: 1.150000 Total energy: -590.365463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.365463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.365463 (E_RNA) where: Base-Base interactions energy: -383.193 where: short stacking energy: -196.893 Base-Backbone interact. energy: 4.944 local terms energy: -212.116115 where: bonds (distance) C4'-P energy: -38.335 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -45.290 flat angles P-C4'-P energy: -29.174 tors. eta vs tors. theta energy: -59.305 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: 7, replica: 7 ===================================== Write number: 221 Temperature: 1.200000 Total energy: -373.124312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.124312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.124312 (E_RNA) where: Base-Base interactions energy: -211.157 where: short stacking energy: -113.262 Base-Backbone interact. energy: -0.246 local terms energy: -161.720574 where: bonds (distance) C4'-P energy: -45.623 bonds (distance) P-C4' energy: -32.351 flat angles C4'-P-C4' energy: -30.862 flat angles P-C4'-P energy: -32.018 tors. eta vs tors. theta energy: -20.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 221 Temperature: 1.250000 Total energy: -391.578525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.578525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.578525 (E_RNA) where: Base-Base interactions energy: -244.006 where: short stacking energy: -120.613 Base-Backbone interact. energy: 0.113 local terms energy: -147.685591 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -38.272 flat angles C4'-P-C4' energy: -35.147 flat angles P-C4'-P energy: -24.545 tors. eta vs tors. theta energy: -14.517 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 221 Temperature: 1.300000 Total energy: -220.974836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.974836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.974836 (E_RNA) where: Base-Base interactions energy: -98.890 where: short stacking energy: -78.068 Base-Backbone interact. energy: -1.754 local terms energy: -120.331295 where: bonds (distance) C4'-P energy: -29.908 bonds (distance) P-C4' energy: -46.867 flat angles C4'-P-C4' energy: -31.859 flat angles P-C4'-P energy: -9.910 tors. eta vs tors. theta energy: -1.786 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: 10, replica: 1 ===================================== Write number: 221 Temperature: 1.350000 Total energy: -240.930002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.930002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.930002 (E_RNA) where: Base-Base interactions energy: -106.297 where: short stacking energy: -67.062 Base-Backbone interact. energy: 1.518 local terms energy: -136.151087 where: bonds (distance) C4'-P energy: -39.247 bonds (distance) P-C4' energy: -36.247 flat angles C4'-P-C4' energy: -29.499 flat angles P-C4'-P energy: -21.292 tors. eta vs tors. theta energy: -9.866 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: 222 Temperature: 0.900000 Total energy: -777.717383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.717383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.717383 (E_RNA) where: Base-Base interactions energy: -536.528 where: short stacking energy: -222.099 Base-Backbone interact. energy: -1.749 local terms energy: -239.440377 where: bonds (distance) C4'-P energy: -43.600 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -51.853 flat angles P-C4'-P energy: -38.468 tors. eta vs tors. theta energy: -62.391 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: 2, replica: 10 ===================================== Write number: 222 Temperature: 0.950000 Total energy: -746.327456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.327456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.327456 (E_RNA) where: Base-Base interactions energy: -512.417 where: short stacking energy: -219.056 Base-Backbone interact. energy: -0.044 local terms energy: -233.867101 where: bonds (distance) C4'-P energy: -41.192 bonds (distance) P-C4' energy: -46.412 flat angles C4'-P-C4' energy: -47.560 flat angles P-C4'-P energy: -34.224 tors. eta vs tors. theta energy: -64.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 222 Temperature: 1.000000 Total energy: -732.386406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.386406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.386406 (E_RNA) where: Base-Base interactions energy: -503.448 where: short stacking energy: -215.146 Base-Backbone interact. energy: -0.229 local terms energy: -228.709559 where: bonds (distance) C4'-P energy: -38.989 bonds (distance) P-C4' energy: -41.530 flat angles C4'-P-C4' energy: -52.135 flat angles P-C4'-P energy: -33.578 tors. eta vs tors. theta energy: -62.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 222 Temperature: 1.050000 Total energy: -668.448272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.448272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.448272 (E_RNA) where: Base-Base interactions energy: -450.205 where: short stacking energy: -197.345 Base-Backbone interact. energy: -0.487 local terms energy: -217.756859 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -42.989 flat angles C4'-P-C4' energy: -43.682 flat angles P-C4'-P energy: -30.558 tors. eta vs tors. theta energy: -55.964 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: 4 ===================================== Write number: 222 Temperature: 1.100000 Total energy: -607.996029 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.996029 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.996029 (E_RNA) where: Base-Base interactions energy: -395.985 where: short stacking energy: -179.519 Base-Backbone interact. energy: -0.489 local terms energy: -211.521873 where: bonds (distance) C4'-P energy: -46.074 bonds (distance) P-C4' energy: -45.975 flat angles C4'-P-C4' energy: -43.063 flat angles P-C4'-P energy: -29.175 tors. eta vs tors. theta energy: -47.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 222 Temperature: 1.150000 Total energy: -641.829810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.829810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.829810 (E_RNA) where: Base-Base interactions energy: -436.101 where: short stacking energy: -194.983 Base-Backbone interact. energy: 0.786 local terms energy: -206.514524 where: bonds (distance) C4'-P energy: -29.971 bonds (distance) P-C4' energy: -48.242 flat angles C4'-P-C4' energy: -44.380 flat angles P-C4'-P energy: -29.950 tors. eta vs tors. theta energy: -53.972 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 222 Temperature: 1.200000 Total energy: -386.402861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.402861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.402861 (E_RNA) where: Base-Base interactions energy: -238.893 where: short stacking energy: -119.271 Base-Backbone interact. energy: -0.586 local terms energy: -146.924263 where: bonds (distance) C4'-P energy: -38.068 bonds (distance) P-C4' energy: -37.006 flat angles C4'-P-C4' energy: -41.625 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -3.673 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: 5 ===================================== Write number: 222 Temperature: 1.250000 Total energy: -395.526654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.526654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.526654 (E_RNA) where: Base-Base interactions energy: -232.406 where: short stacking energy: -115.605 Base-Backbone interact. energy: -0.805 local terms energy: -162.315511 where: bonds (distance) C4'-P energy: -29.389 bonds (distance) P-C4' energy: -41.001 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -22.985 tors. eta vs tors. theta energy: -23.737 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: 2 ===================================== Write number: 222 Temperature: 1.300000 Total energy: -292.857288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.857288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.857288 (E_RNA) where: Base-Base interactions energy: -155.354 where: short stacking energy: -87.431 Base-Backbone interact. energy: 0.653 local terms energy: -138.157110 where: bonds (distance) C4'-P energy: -31.625 bonds (distance) P-C4' energy: -43.340 flat angles C4'-P-C4' energy: -39.541 flat angles P-C4'-P energy: -16.409 tors. eta vs tors. theta energy: -7.242 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: 222 Temperature: 1.350000 Total energy: -198.015580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.015580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.015580 (E_RNA) where: Base-Base interactions energy: -54.181 where: short stacking energy: -52.785 Base-Backbone interact. energy: -0.866 local terms energy: -142.969013 where: bonds (distance) C4'-P energy: -39.844 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -38.063 flat angles P-C4'-P energy: -25.097 tors. eta vs tors. theta energy: 7.754 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 223 Temperature: 0.900000 Total energy: -778.184750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.184750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.184750 (E_RNA) where: Base-Base interactions energy: -541.877 where: short stacking energy: -224.034 Base-Backbone interact. energy: -1.828 local terms energy: -234.479940 where: bonds (distance) C4'-P energy: -42.910 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -50.101 flat angles P-C4'-P energy: -33.415 tors. eta vs tors. theta energy: -62.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 223 Temperature: 0.950000 Total energy: -742.918238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.918238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.918238 (E_RNA) where: Base-Base interactions energy: -505.729 where: short stacking energy: -225.607 Base-Backbone interact. energy: -1.251 local terms energy: -235.938401 where: bonds (distance) C4'-P energy: -42.966 bonds (distance) P-C4' energy: -40.893 flat angles C4'-P-C4' energy: -52.089 flat angles P-C4'-P energy: -32.823 tors. eta vs tors. theta energy: -67.168 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: 3, replica: 8 ===================================== Write number: 223 Temperature: 1.000000 Total energy: -743.732452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.732452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.732452 (E_RNA) where: Base-Base interactions energy: -499.117 where: short stacking energy: -231.925 Base-Backbone interact. energy: -0.760 local terms energy: -243.855519 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -47.290 flat angles C4'-P-C4' energy: -47.889 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -74.927 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: 9 ===================================== Write number: 223 Temperature: 1.050000 Total energy: -654.188492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.188492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.188492 (E_RNA) where: Base-Base interactions energy: -449.424 where: short stacking energy: -187.366 Base-Backbone interact. energy: -1.566 local terms energy: -203.198449 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -31.727 flat angles C4'-P-C4' energy: -51.428 flat angles P-C4'-P energy: -29.943 tors. eta vs tors. theta energy: -49.024 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: 223 Temperature: 1.100000 Total energy: -612.785301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.785301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.785301 (E_RNA) where: Base-Base interactions energy: -406.826 where: short stacking energy: -182.659 Base-Backbone interact. energy: -0.563 local terms energy: -205.395780 where: bonds (distance) C4'-P energy: -35.465 bonds (distance) P-C4' energy: -41.963 flat angles C4'-P-C4' energy: -48.832 flat angles P-C4'-P energy: -31.341 tors. eta vs tors. theta energy: -47.795 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: 6, replica: 6 ===================================== Write number: 223 Temperature: 1.150000 Total energy: -647.273215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.273215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.273215 (E_RNA) where: Base-Base interactions energy: -424.645 where: short stacking energy: -201.543 Base-Backbone interact. energy: 1.721 local terms energy: -224.349863 where: bonds (distance) C4'-P energy: -36.990 bonds (distance) P-C4' energy: -46.274 flat angles C4'-P-C4' energy: -47.191 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -63.131 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: 7, replica: 7 ===================================== Write number: 223 Temperature: 1.200000 Total energy: -403.043790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.043790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.043790 (E_RNA) where: Base-Base interactions energy: -237.217 where: short stacking energy: -120.058 Base-Backbone interact. energy: -1.258 local terms energy: -164.568507 where: bonds (distance) C4'-P energy: -37.489 bonds (distance) P-C4' energy: -42.238 flat angles C4'-P-C4' energy: -46.076 flat angles P-C4'-P energy: -17.616 tors. eta vs tors. theta energy: -21.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 223 Temperature: 1.250000 Total energy: -394.041489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.041489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.041489 (E_RNA) where: Base-Base interactions energy: -230.112 where: short stacking energy: -107.002 Base-Backbone interact. energy: 0.175 local terms energy: -164.104992 where: bonds (distance) C4'-P energy: -35.402 bonds (distance) P-C4' energy: -34.826 flat angles C4'-P-C4' energy: -37.075 flat angles P-C4'-P energy: -17.740 tors. eta vs tors. theta energy: -39.061 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 223 Temperature: 1.300000 Total energy: -279.276521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.276521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.276521 (E_RNA) where: Base-Base interactions energy: -141.158 where: short stacking energy: -80.254 Base-Backbone interact. energy: 0.775 local terms energy: -138.893102 where: bonds (distance) C4'-P energy: -47.734 bonds (distance) P-C4' energy: -36.048 flat angles C4'-P-C4' energy: -30.384 flat angles P-C4'-P energy: -23.283 tors. eta vs tors. theta energy: -1.444 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: 10, replica: 1 ===================================== Write number: 223 Temperature: 1.350000 Total energy: -203.719703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.719703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.719703 (E_RNA) where: Base-Base interactions energy: -71.000 where: short stacking energy: -62.553 Base-Backbone interact. energy: -0.688 local terms energy: -132.031476 where: bonds (distance) C4'-P energy: -41.005 bonds (distance) P-C4' energy: -35.109 flat angles C4'-P-C4' energy: -35.689 flat angles P-C4'-P energy: -15.620 tors. eta vs tors. theta energy: -4.609 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: 10 ===================================== Write number: 224 Temperature: 0.900000 Total energy: -761.041199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.041199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.041199 (E_RNA) where: Base-Base interactions energy: -522.037 where: short stacking energy: -220.103 Base-Backbone interact. energy: -0.845 local terms energy: -238.159604 where: bonds (distance) C4'-P energy: -40.796 bonds (distance) P-C4' energy: -46.369 flat angles C4'-P-C4' energy: -50.012 flat angles P-C4'-P energy: -29.551 tors. eta vs tors. theta energy: -71.431 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: 224 Temperature: 0.950000 Total energy: -758.741391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.741391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.741391 (E_RNA) where: Base-Base interactions energy: -533.325 where: short stacking energy: -213.920 Base-Backbone interact. energy: -1.212 local terms energy: -224.204921 where: bonds (distance) C4'-P energy: -44.296 bonds (distance) P-C4' energy: -48.988 flat angles C4'-P-C4' energy: -40.872 flat angles P-C4'-P energy: -31.372 tors. eta vs tors. theta energy: -58.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 224 Temperature: 1.000000 Total energy: -736.675045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.675045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.675045 (E_RNA) where: Base-Base interactions energy: -496.401 where: short stacking energy: -236.383 Base-Backbone interact. energy: -1.061 local terms energy: -239.213740 where: bonds (distance) C4'-P energy: -42.510 bonds (distance) P-C4' energy: -40.608 flat angles C4'-P-C4' energy: -50.041 flat angles P-C4'-P energy: -38.363 tors. eta vs tors. theta energy: -67.691 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: 4, replica: 9 ===================================== Write number: 224 Temperature: 1.050000 Total energy: -663.027098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.027098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.027098 (E_RNA) where: Base-Base interactions energy: -446.606 where: short stacking energy: -210.074 Base-Backbone interact. energy: 0.262 local terms energy: -216.682735 where: bonds (distance) C4'-P energy: -32.177 bonds (distance) P-C4' energy: -45.858 flat angles C4'-P-C4' energy: -50.561 flat angles P-C4'-P energy: -35.312 tors. eta vs tors. theta energy: -52.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 224 Temperature: 1.100000 Total energy: -650.560791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.560791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.560791 (E_RNA) where: Base-Base interactions energy: -438.713 where: short stacking energy: -191.423 Base-Backbone interact. energy: -1.147 local terms energy: -210.700693 where: bonds (distance) C4'-P energy: -37.727 bonds (distance) P-C4' energy: -40.055 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -31.102 tors. eta vs tors. theta energy: -65.216 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: 6, replica: 4 ===================================== Write number: 224 Temperature: 1.150000 Total energy: -586.946422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.946422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.946422 (E_RNA) where: Base-Base interactions energy: -382.301 where: short stacking energy: -176.063 Base-Backbone interact. energy: -1.250 local terms energy: -203.395257 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -46.084 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -57.676 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: 5 ===================================== Write number: 224 Temperature: 1.200000 Total energy: -427.428832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.428832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.428832 (E_RNA) where: Base-Base interactions energy: -263.614 where: short stacking energy: -113.496 Base-Backbone interact. energy: -0.425 local terms energy: -163.390264 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -39.941 flat angles C4'-P-C4' energy: -41.269 flat angles P-C4'-P energy: -28.894 tors. eta vs tors. theta energy: -16.252 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: 7 ===================================== Write number: 224 Temperature: 1.250000 Total energy: -426.257573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.257573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.257573 (E_RNA) where: Base-Base interactions energy: -265.110 where: short stacking energy: -134.663 Base-Backbone interact. energy: -0.713 local terms energy: -160.434653 where: bonds (distance) C4'-P energy: -36.477 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -38.471 flat angles P-C4'-P energy: -20.909 tors. eta vs tors. theta energy: -24.376 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 224 Temperature: 1.300000 Total energy: -216.788419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.788419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.788419 (E_RNA) where: Base-Base interactions energy: -87.464 where: short stacking energy: -71.734 Base-Backbone interact. energy: -0.016 local terms energy: -129.308530 where: bonds (distance) C4'-P energy: -32.384 bonds (distance) P-C4' energy: -45.548 flat angles C4'-P-C4' energy: -37.304 flat angles P-C4'-P energy: -23.477 tors. eta vs tors. theta energy: 9.404 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: 10, replica: 2 ===================================== Write number: 224 Temperature: 1.350000 Total energy: -248.840498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.840498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.840498 (E_RNA) where: Base-Base interactions energy: -114.388 where: short stacking energy: -72.699 Base-Backbone interact. energy: -0.652 local terms energy: -133.800546 where: bonds (distance) C4'-P energy: -39.982 bonds (distance) P-C4' energy: -43.301 flat angles C4'-P-C4' energy: -26.947 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -4.827 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: 1, replica: 10 ===================================== Write number: 225 Temperature: 0.900000 Total energy: -767.515745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.515745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.515745 (E_RNA) where: Base-Base interactions energy: -529.888 where: short stacking energy: -224.378 Base-Backbone interact. energy: -1.927 local terms energy: -235.700117 where: bonds (distance) C4'-P energy: -43.449 bonds (distance) P-C4' energy: -45.090 flat angles C4'-P-C4' energy: -47.589 flat angles P-C4'-P energy: -33.889 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: 2, replica: 3 ===================================== Write number: 225 Temperature: 0.950000 Total energy: -768.956867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.956867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.956867 (E_RNA) where: Base-Base interactions energy: -543.542 where: short stacking energy: -235.056 Base-Backbone interact. energy: -1.040 local terms energy: -224.375039 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -39.044 flat angles C4'-P-C4' energy: -53.010 flat angles P-C4'-P energy: -30.508 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: 3, replica: 8 ===================================== Write number: 225 Temperature: 1.000000 Total energy: -736.529489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.529489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.529489 (E_RNA) where: Base-Base interactions energy: -488.791 where: short stacking energy: -224.569 Base-Backbone interact. energy: -0.176 local terms energy: -247.562685 where: bonds (distance) C4'-P energy: -45.029 bonds (distance) P-C4' energy: -53.942 flat angles C4'-P-C4' energy: -50.741 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -63.072 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: 9 ===================================== Write number: 225 Temperature: 1.050000 Total energy: -666.553353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.553353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.553353 (E_RNA) where: Base-Base interactions energy: -460.449 where: short stacking energy: -202.707 Base-Backbone interact. energy: -0.407 local terms energy: -205.698186 where: bonds (distance) C4'-P energy: -42.390 bonds (distance) P-C4' energy: -39.705 flat angles C4'-P-C4' energy: -41.779 flat angles P-C4'-P energy: -25.217 tors. eta vs tors. theta energy: -56.606 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: 5, replica: 6 ===================================== Write number: 225 Temperature: 1.100000 Total energy: -644.158748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.158748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.158748 (E_RNA) where: Base-Base interactions energy: -418.885 where: short stacking energy: -187.158 Base-Backbone interact. energy: -0.323 local terms energy: -224.950689 where: bonds (distance) C4'-P energy: -45.392 bonds (distance) P-C4' energy: -52.373 flat angles C4'-P-C4' energy: -43.329 flat angles P-C4'-P energy: -26.525 tors. eta vs tors. theta energy: -57.331 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: 4 ===================================== Write number: 225 Temperature: 1.150000 Total energy: -581.375423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.375423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.375423 (E_RNA) where: Base-Base interactions energy: -389.287 where: short stacking energy: -159.752 Base-Backbone interact. energy: -1.577 local terms energy: -190.511912 where: bonds (distance) C4'-P energy: -43.998 bonds (distance) P-C4' energy: -36.585 flat angles C4'-P-C4' energy: -42.913 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -42.266 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: 5 ===================================== Write number: 225 Temperature: 1.200000 Total energy: -367.131441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.131441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.131441 (E_RNA) where: Base-Base interactions energy: -210.136 where: short stacking energy: -114.421 Base-Backbone interact. energy: -0.518 local terms energy: -156.477370 where: bonds (distance) C4'-P energy: -35.496 bonds (distance) P-C4' energy: -37.858 flat angles C4'-P-C4' energy: -37.531 flat angles P-C4'-P energy: -23.431 tors. eta vs tors. theta energy: -22.161 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: 8, replica: 7 ===================================== Write number: 225 Temperature: 1.250000 Total energy: -402.031406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -402.031406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -402.031406 (E_RNA) where: Base-Base interactions energy: -232.675 where: short stacking energy: -110.099 Base-Backbone interact. energy: -2.372 local terms energy: -166.984142 where: bonds (distance) C4'-P energy: -37.895 bonds (distance) P-C4' energy: -41.191 flat angles C4'-P-C4' energy: -36.807 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -22.363 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: 9, replica: 1 ===================================== Write number: 225 Temperature: 1.300000 Total energy: -203.921887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.921887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.921887 (E_RNA) where: Base-Base interactions energy: -70.144 where: short stacking energy: -56.435 Base-Backbone interact. energy: -0.705 local terms energy: -133.072984 where: bonds (distance) C4'-P energy: -40.621 bonds (distance) P-C4' energy: -46.050 flat angles C4'-P-C4' energy: -39.143 flat angles P-C4'-P energy: -15.248 tors. eta vs tors. theta energy: 7.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 225 Temperature: 1.350000 Total energy: -284.503631 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.503631 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.503631 (E_RNA) where: Base-Base interactions energy: -139.378 where: short stacking energy: -75.126 Base-Backbone interact. energy: 1.373 local terms energy: -146.498685 where: bonds (distance) C4'-P energy: -37.305 bonds (distance) P-C4' energy: -37.745 flat angles C4'-P-C4' energy: -38.805 flat angles P-C4'-P energy: -14.886 tors. eta vs tors. theta energy: -17.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 226 Temperature: 0.900000 Total energy: -783.483442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.483442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.483442 (E_RNA) where: Base-Base interactions energy: -551.434 where: short stacking energy: -220.688 Base-Backbone interact. energy: -1.717 local terms energy: -230.331786 where: bonds (distance) C4'-P energy: -48.022 bonds (distance) P-C4' energy: -37.670 flat angles C4'-P-C4' energy: -44.105 flat angles P-C4'-P energy: -33.744 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: 2, replica: 10 ===================================== Write number: 226 Temperature: 0.950000 Total energy: -745.681851 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.681851 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.681851 (E_RNA) where: Base-Base interactions energy: -505.810 where: short stacking energy: -220.936 Base-Backbone interact. energy: -0.693 local terms energy: -239.179138 where: bonds (distance) C4'-P energy: -41.395 bonds (distance) P-C4' energy: -52.988 flat angles C4'-P-C4' energy: -44.173 flat angles P-C4'-P energy: -30.598 tors. eta vs tors. theta energy: -70.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 226 Temperature: 1.000000 Total energy: -743.284471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.284471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.284471 (E_RNA) where: Base-Base interactions energy: -500.781 where: short stacking energy: -217.094 Base-Backbone interact. energy: -0.407 local terms energy: -242.095983 where: bonds (distance) C4'-P energy: -45.444 bonds (distance) P-C4' energy: -43.468 flat angles C4'-P-C4' energy: -50.185 flat angles P-C4'-P energy: -35.207 tors. eta vs tors. theta energy: -67.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 226 Temperature: 1.050000 Total energy: -661.566465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.566465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.566465 (E_RNA) where: Base-Base interactions energy: -438.897 where: short stacking energy: -198.709 Base-Backbone interact. energy: 0.078 local terms energy: -222.748287 where: bonds (distance) C4'-P energy: -46.081 bonds (distance) P-C4' energy: -40.330 flat angles C4'-P-C4' energy: -44.290 flat angles P-C4'-P energy: -35.181 tors. eta vs tors. theta energy: -56.867 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: 6 ===================================== Write number: 226 Temperature: 1.100000 Total energy: -660.850517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.850517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.850517 (E_RNA) where: Base-Base interactions energy: -441.321 where: short stacking energy: -216.647 Base-Backbone interact. energy: -0.324 local terms energy: -219.205639 where: bonds (distance) C4'-P energy: -38.991 bonds (distance) P-C4' energy: -48.486 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -23.261 tors. eta vs tors. theta energy: -61.513 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: 4 ===================================== Write number: 226 Temperature: 1.150000 Total energy: -582.680394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.680394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.680394 (E_RNA) where: Base-Base interactions energy: -385.506 where: short stacking energy: -169.764 Base-Backbone interact. energy: -1.410 local terms energy: -195.765275 where: bonds (distance) C4'-P energy: -38.040 bonds (distance) P-C4' energy: -41.625 flat angles C4'-P-C4' energy: -33.887 flat angles P-C4'-P energy: -27.831 tors. eta vs tors. theta energy: -54.381 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: 7, replica: 7 ===================================== Write number: 226 Temperature: 1.200000 Total energy: -418.385111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.385111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.385111 (E_RNA) where: Base-Base interactions energy: -246.772 where: short stacking energy: -132.560 Base-Backbone interact. energy: 0.357 local terms energy: -171.970132 where: bonds (distance) C4'-P energy: -30.754 bonds (distance) P-C4' energy: -45.678 flat angles C4'-P-C4' energy: -41.410 flat angles P-C4'-P energy: -24.992 tors. eta vs tors. theta energy: -29.136 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: 5 ===================================== Write number: 226 Temperature: 1.250000 Total energy: -369.566440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.566440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.566440 (E_RNA) where: Base-Base interactions energy: -212.631 where: short stacking energy: -108.744 Base-Backbone interact. energy: -0.748 local terms energy: -156.187956 where: bonds (distance) C4'-P energy: -41.808 bonds (distance) P-C4' energy: -37.444 flat angles C4'-P-C4' energy: -34.171 flat angles P-C4'-P energy: -25.391 tors. eta vs tors. theta energy: -17.374 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: 2 ===================================== Write number: 226 Temperature: 1.300000 Total energy: -275.623090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.623090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.623090 (E_RNA) where: Base-Base interactions energy: -140.777 where: short stacking energy: -85.133 Base-Backbone interact. energy: -1.157 local terms energy: -133.688636 where: bonds (distance) C4'-P energy: -38.066 bonds (distance) P-C4' energy: -41.813 flat angles C4'-P-C4' energy: -27.092 flat angles P-C4'-P energy: -24.907 tors. eta vs tors. theta energy: -1.812 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: 10, replica: 1 ===================================== Write number: 226 Temperature: 1.350000 Total energy: -215.545164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.545164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.545164 (E_RNA) where: Base-Base interactions energy: -81.405 where: short stacking energy: -73.521 Base-Backbone interact. energy: 0.180 local terms energy: -134.320498 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -45.776 flat angles C4'-P-C4' energy: -33.739 flat angles P-C4'-P energy: -10.894 tors. eta vs tors. theta energy: -5.709 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: 1, replica: 3 ===================================== Write number: 227 Temperature: 0.900000 Total energy: -779.203217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.203217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.203217 (E_RNA) where: Base-Base interactions energy: -543.420 where: short stacking energy: -207.270 Base-Backbone interact. energy: -2.138 local terms energy: -233.644256 where: bonds (distance) C4'-P energy: -47.447 bonds (distance) P-C4' energy: -44.666 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -29.117 tors. eta vs tors. theta energy: -59.681 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: 8 ===================================== Write number: 227 Temperature: 0.950000 Total energy: -750.969875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.969875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.969875 (E_RNA) where: Base-Base interactions energy: -518.641 where: short stacking energy: -222.181 Base-Backbone interact. energy: -0.277 local terms energy: -232.051278 where: bonds (distance) C4'-P energy: -44.693 bonds (distance) P-C4' energy: -41.483 flat angles C4'-P-C4' energy: -50.046 flat angles P-C4'-P energy: -32.134 tors. eta vs tors. theta energy: -63.696 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: 3, replica: 10 ===================================== Write number: 227 Temperature: 1.000000 Total energy: -728.209634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.209634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.209634 (E_RNA) where: Base-Base interactions energy: -490.987 where: short stacking energy: -218.394 Base-Backbone interact. energy: 0.065 local terms energy: -237.287157 where: bonds (distance) C4'-P energy: -47.833 bonds (distance) P-C4' energy: -43.459 flat angles C4'-P-C4' energy: -47.249 flat angles P-C4'-P energy: -31.765 tors. eta vs tors. theta energy: -66.981 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: 9 ===================================== Write number: 227 Temperature: 1.050000 Total energy: -661.730286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.730286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.730286 (E_RNA) where: Base-Base interactions energy: -452.251 where: short stacking energy: -209.035 Base-Backbone interact. energy: 2.164 local terms energy: -211.642463 where: bonds (distance) C4'-P energy: -39.752 bonds (distance) P-C4' energy: -42.550 flat angles C4'-P-C4' energy: -49.945 flat angles P-C4'-P energy: -30.065 tors. eta vs tors. theta energy: -49.331 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: 5, replica: 6 ===================================== Write number: 227 Temperature: 1.100000 Total energy: -624.811533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.811533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.811533 (E_RNA) where: Base-Base interactions energy: -401.493 where: short stacking energy: -194.956 Base-Backbone interact. energy: -0.369 local terms energy: -222.949810 where: bonds (distance) C4'-P energy: -40.726 bonds (distance) P-C4' energy: -43.500 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -30.808 tors. eta vs tors. theta energy: -58.167 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: 4 ===================================== Write number: 227 Temperature: 1.150000 Total energy: -587.479824 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.479824 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.479824 (E_RNA) where: Base-Base interactions energy: -397.405 where: short stacking energy: -167.538 Base-Backbone interact. energy: -0.317 local terms energy: -189.757734 where: bonds (distance) C4'-P energy: -24.975 bonds (distance) P-C4' energy: -37.575 flat angles C4'-P-C4' energy: -47.661 flat angles P-C4'-P energy: -33.152 tors. eta vs tors. theta energy: -46.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 227 Temperature: 1.200000 Total energy: -452.744528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.744528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.744528 (E_RNA) where: Base-Base interactions energy: -282.090 where: short stacking energy: -122.294 Base-Backbone interact. energy: 1.625 local terms energy: -172.280213 where: bonds (distance) C4'-P energy: -40.669 bonds (distance) P-C4' energy: -47.657 flat angles C4'-P-C4' energy: -36.936 flat angles P-C4'-P energy: -24.126 tors. eta vs tors. theta energy: -22.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 227 Temperature: 1.250000 Total energy: -373.368814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.368814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.368814 (E_RNA) where: Base-Base interactions energy: -231.705 where: short stacking energy: -117.640 Base-Backbone interact. energy: -2.324 local terms energy: -139.340063 where: bonds (distance) C4'-P energy: -25.137 bonds (distance) P-C4' energy: -38.205 flat angles C4'-P-C4' energy: -34.744 flat angles P-C4'-P energy: -21.189 tors. eta vs tors. theta energy: -20.066 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: 2 ===================================== Write number: 227 Temperature: 1.300000 Total energy: -266.789227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.789227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.789227 (E_RNA) where: Base-Base interactions energy: -132.403 where: short stacking energy: -75.872 Base-Backbone interact. energy: -0.835 local terms energy: -133.550620 where: bonds (distance) C4'-P energy: -30.145 bonds (distance) P-C4' energy: -37.679 flat angles C4'-P-C4' energy: -33.638 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -10.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 227 Temperature: 1.350000 Total energy: -186.609001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.609001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.609001 (E_RNA) where: Base-Base interactions energy: -51.745 where: short stacking energy: -43.845 Base-Backbone interact. energy: 0.143 local terms energy: -135.006814 where: bonds (distance) C4'-P energy: -37.163 bonds (distance) P-C4' energy: -37.410 flat angles C4'-P-C4' energy: -35.102 flat angles P-C4'-P energy: -19.274 tors. eta vs tors. theta energy: -6.058 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: 3 ===================================== Write number: 228 Temperature: 0.900000 Total energy: -775.449748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.449748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.449748 (E_RNA) where: Base-Base interactions energy: -542.688 where: short stacking energy: -214.055 Base-Backbone interact. energy: -0.865 local terms energy: -231.896439 where: bonds (distance) C4'-P energy: -42.141 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -53.023 flat angles P-C4'-P energy: -33.500 tors. eta vs tors. theta energy: -60.366 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: 2, replica: 8 ===================================== Write number: 228 Temperature: 0.950000 Total energy: -766.535667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.535667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.535667 (E_RNA) where: Base-Base interactions energy: -528.566 where: short stacking energy: -234.194 Base-Backbone interact. energy: -0.515 local terms energy: -237.454986 where: bonds (distance) C4'-P energy: -52.137 bonds (distance) P-C4' energy: -37.359 flat angles C4'-P-C4' energy: -48.111 flat angles P-C4'-P energy: -34.650 tors. eta vs tors. theta energy: -65.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 228 Temperature: 1.000000 Total energy: -727.922917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.922917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.922917 (E_RNA) where: Base-Base interactions energy: -496.651 where: short stacking energy: -222.586 Base-Backbone interact. energy: -0.985 local terms energy: -230.287484 where: bonds (distance) C4'-P energy: -39.332 bonds (distance) P-C4' energy: -39.514 flat angles C4'-P-C4' energy: -48.382 flat angles P-C4'-P energy: -35.881 tors. eta vs tors. theta energy: -67.179 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: 9 ===================================== Write number: 228 Temperature: 1.050000 Total energy: -633.002941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.002941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.002941 (E_RNA) where: Base-Base interactions energy: -425.742 where: short stacking energy: -171.652 Base-Backbone interact. energy: -0.939 local terms energy: -206.321664 where: bonds (distance) C4'-P energy: -34.731 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -43.278 flat angles P-C4'-P energy: -34.775 tors. eta vs tors. theta energy: -53.677 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: 4 ===================================== Write number: 228 Temperature: 1.100000 Total energy: -610.306118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.306118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.306118 (E_RNA) where: Base-Base interactions energy: -400.837 where: short stacking energy: -197.623 Base-Backbone interact. energy: -0.769 local terms energy: -208.700588 where: bonds (distance) C4'-P energy: -45.126 bonds (distance) P-C4' energy: -32.363 flat angles C4'-P-C4' energy: -43.576 flat angles P-C4'-P energy: -30.262 tors. eta vs tors. theta energy: -57.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 228 Temperature: 1.150000 Total energy: -633.788635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.788635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.788635 (E_RNA) where: Base-Base interactions energy: -424.488 where: short stacking energy: -197.650 Base-Backbone interact. energy: -1.114 local terms energy: -208.186379 where: bonds (distance) C4'-P energy: -36.089 bonds (distance) P-C4' energy: -29.358 flat angles C4'-P-C4' energy: -45.745 flat angles P-C4'-P energy: -35.493 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: 7, replica: 7 ===================================== Write number: 228 Temperature: 1.200000 Total energy: -530.871179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.871179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.871179 (E_RNA) where: Base-Base interactions energy: -353.109 where: short stacking energy: -172.313 Base-Backbone interact. energy: -1.258 local terms energy: -176.503944 where: bonds (distance) C4'-P energy: -29.356 bonds (distance) P-C4' energy: -28.881 flat angles C4'-P-C4' energy: -46.157 flat angles P-C4'-P energy: -25.466 tors. eta vs tors. theta energy: -46.643 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: 8, replica: 5 ===================================== Write number: 228 Temperature: 1.250000 Total energy: -382.395610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -382.395610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -382.395610 (E_RNA) where: Base-Base interactions energy: -224.174 where: short stacking energy: -114.772 Base-Backbone interact. energy: -0.993 local terms energy: -157.228355 where: bonds (distance) C4'-P energy: -31.805 bonds (distance) P-C4' energy: -41.550 flat angles C4'-P-C4' energy: -43.882 flat angles P-C4'-P energy: -23.993 tors. eta vs tors. theta energy: -15.998 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: 9, replica: 2 ===================================== Write number: 228 Temperature: 1.300000 Total energy: -260.838142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.838142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.838142 (E_RNA) where: Base-Base interactions energy: -136.331 where: short stacking energy: -65.438 Base-Backbone interact. energy: -1.368 local terms energy: -123.139598 where: bonds (distance) C4'-P energy: -40.808 bonds (distance) P-C4' energy: -42.450 flat angles C4'-P-C4' energy: -28.025 flat angles P-C4'-P energy: -26.018 tors. eta vs tors. theta energy: 14.162 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 228 Temperature: 1.350000 Total energy: -191.073538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.073538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.073538 (E_RNA) where: Base-Base interactions energy: -66.843 where: short stacking energy: -56.472 Base-Backbone interact. energy: 0.670 local terms energy: -124.901223 where: bonds (distance) C4'-P energy: -37.634 bonds (distance) P-C4' energy: -50.869 flat angles C4'-P-C4' energy: -27.905 flat angles P-C4'-P energy: -14.409 tors. eta vs tors. theta energy: 5.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 229 Temperature: 0.900000 Total energy: -771.423893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.423893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.423893 (E_RNA) where: Base-Base interactions energy: -550.997 where: short stacking energy: -208.827 Base-Backbone interact. energy: -0.241 local terms energy: -220.186257 where: bonds (distance) C4'-P energy: -39.407 bonds (distance) P-C4' energy: -52.477 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -24.055 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: 2, replica: 10 ===================================== Write number: 229 Temperature: 0.950000 Total energy: -743.791756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.791756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.791756 (E_RNA) where: Base-Base interactions energy: -510.109 where: short stacking energy: -212.756 Base-Backbone interact. energy: -1.850 local terms energy: -231.832973 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -49.121 flat angles C4'-P-C4' energy: -47.828 flat angles P-C4'-P energy: -30.285 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: 3, replica: 8 ===================================== Write number: 229 Temperature: 1.000000 Total energy: -744.259708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.259708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.259708 (E_RNA) where: Base-Base interactions energy: -502.128 where: short stacking energy: -224.864 Base-Backbone interact. energy: -0.807 local terms energy: -241.324891 where: bonds (distance) C4'-P energy: -43.759 bonds (distance) P-C4' energy: -34.394 flat angles C4'-P-C4' energy: -49.886 flat angles P-C4'-P energy: -44.092 tors. eta vs tors. theta energy: -69.194 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: 4, replica: 9 ===================================== Write number: 229 Temperature: 1.050000 Total energy: -668.813034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.813034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.813034 (E_RNA) where: Base-Base interactions energy: -450.906 where: short stacking energy: -190.632 Base-Backbone interact. energy: -2.193 local terms energy: -215.713958 where: bonds (distance) C4'-P energy: -36.189 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -44.029 flat angles P-C4'-P energy: -33.598 tors. eta vs tors. theta energy: -62.209 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: 5, replica: 4 ===================================== Write number: 229 Temperature: 1.100000 Total energy: -616.738724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.738724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.738724 (E_RNA) where: Base-Base interactions energy: -413.459 where: short stacking energy: -183.626 Base-Backbone interact. energy: -0.346 local terms energy: -202.933508 where: bonds (distance) C4'-P energy: -33.246 bonds (distance) P-C4' energy: -45.430 flat angles C4'-P-C4' energy: -50.631 flat angles P-C4'-P energy: -22.853 tors. eta vs tors. theta energy: -50.772 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: 6, replica: 6 ===================================== Write number: 229 Temperature: 1.150000 Total energy: -612.494818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.494818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.494818 (E_RNA) where: Base-Base interactions energy: -396.759 where: short stacking energy: -176.075 Base-Backbone interact. energy: -0.132 local terms energy: -215.603971 where: bonds (distance) C4'-P energy: -46.179 bonds (distance) P-C4' energy: -47.685 flat angles C4'-P-C4' energy: -42.722 flat angles P-C4'-P energy: -29.452 tors. eta vs tors. theta energy: -49.566 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 229 Temperature: 1.200000 Total energy: -512.189902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.189902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.189902 (E_RNA) where: Base-Base interactions energy: -324.592 where: short stacking energy: -160.496 Base-Backbone interact. energy: -1.646 local terms energy: -185.951280 where: bonds (distance) C4'-P energy: -39.241 bonds (distance) P-C4' energy: -39.839 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -22.137 tors. eta vs tors. theta energy: -43.530 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: 8, replica: 5 ===================================== Write number: 229 Temperature: 1.250000 Total energy: -362.582124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.582124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.582124 (E_RNA) where: Base-Base interactions energy: -220.418 where: short stacking energy: -117.949 Base-Backbone interact. energy: 2.937 local terms energy: -145.100835 where: bonds (distance) C4'-P energy: -22.994 bonds (distance) P-C4' energy: -30.707 flat angles C4'-P-C4' energy: -40.526 flat angles P-C4'-P energy: -30.610 tors. eta vs tors. theta energy: -20.263 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: 9, replica: 2 ===================================== Write number: 229 Temperature: 1.300000 Total energy: -337.233232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.233232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.233232 (E_RNA) where: Base-Base interactions energy: -175.326 where: short stacking energy: -96.723 Base-Backbone interact. energy: -0.378 local terms energy: -161.529336 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -40.267 flat angles C4'-P-C4' energy: -33.827 flat angles P-C4'-P energy: -25.592 tors. eta vs tors. theta energy: -19.265 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: 1 ===================================== Write number: 229 Temperature: 1.350000 Total energy: -210.518977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.518977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.518977 (E_RNA) where: Base-Base interactions energy: -103.343 where: short stacking energy: -72.546 Base-Backbone interact. energy: 2.691 local terms energy: -109.866619 where: bonds (distance) C4'-P energy: -40.427 bonds (distance) P-C4' energy: -38.923 flat angles C4'-P-C4' energy: -30.811 flat angles P-C4'-P energy: -2.611 tors. eta vs tors. theta energy: 2.905 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 230 Temperature: 0.900000 Total energy: -772.985180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.985180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.985180 (E_RNA) where: Base-Base interactions energy: -544.121 where: short stacking energy: -213.423 Base-Backbone interact. energy: -2.165 local terms energy: -226.699280 where: bonds (distance) C4'-P energy: -38.868 bonds (distance) P-C4' energy: -49.271 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -31.849 tors. eta vs tors. theta energy: -58.283 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: 230 Temperature: 0.950000 Total energy: -740.882644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.882644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.882644 (E_RNA) where: Base-Base interactions energy: -509.740 where: short stacking energy: -217.386 Base-Backbone interact. energy: -1.750 local terms energy: -229.392657 where: bonds (distance) C4'-P energy: -40.429 bonds (distance) P-C4' energy: -43.440 flat angles C4'-P-C4' energy: -49.223 flat angles P-C4'-P energy: -30.094 tors. eta vs tors. theta energy: -66.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 230 Temperature: 1.000000 Total energy: -759.964438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.964438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.964438 (E_RNA) where: Base-Base interactions energy: -512.863 where: short stacking energy: -236.194 Base-Backbone interact. energy: -0.767 local terms energy: -246.334135 where: bonds (distance) C4'-P energy: -42.301 bonds (distance) P-C4' energy: -44.074 flat angles C4'-P-C4' energy: -52.081 flat angles P-C4'-P energy: -32.974 tors. eta vs tors. theta energy: -74.905 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: 4, replica: 9 ===================================== Write number: 230 Temperature: 1.050000 Total energy: -660.064721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.064721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.064721 (E_RNA) where: Base-Base interactions energy: -453.810 where: short stacking energy: -205.342 Base-Backbone interact. energy: -0.707 local terms energy: -205.548322 where: bonds (distance) C4'-P energy: -40.950 bonds (distance) P-C4' energy: -40.378 flat angles C4'-P-C4' energy: -40.947 flat angles P-C4'-P energy: -30.128 tors. eta vs tors. theta energy: -53.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 230 Temperature: 1.100000 Total energy: -618.420926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.420926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.420926 (E_RNA) where: Base-Base interactions energy: -423.654 where: short stacking energy: -195.872 Base-Backbone interact. energy: -0.652 local terms energy: -194.115490 where: bonds (distance) C4'-P energy: -31.419 bonds (distance) P-C4' energy: -46.167 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -25.333 tors. eta vs tors. theta energy: -52.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 230 Temperature: 1.150000 Total energy: -621.919194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.919194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.919194 (E_RNA) where: Base-Base interactions energy: -411.573 where: short stacking energy: -184.032 Base-Backbone interact. energy: -0.281 local terms energy: -210.065836 where: bonds (distance) C4'-P energy: -40.864 bonds (distance) P-C4' energy: -43.375 flat angles C4'-P-C4' energy: -46.005 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -53.655 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: 7 ===================================== Write number: 230 Temperature: 1.200000 Total energy: -514.480560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.480560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.480560 (E_RNA) where: Base-Base interactions energy: -327.401 where: short stacking energy: -147.032 Base-Backbone interact. energy: -3.283 local terms energy: -183.796003 where: bonds (distance) C4'-P energy: -38.435 bonds (distance) P-C4' energy: -38.526 flat angles C4'-P-C4' energy: -41.907 flat angles P-C4'-P energy: -23.951 tors. eta vs tors. theta energy: -40.977 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: 8, replica: 5 ===================================== Write number: 230 Temperature: 1.250000 Total energy: -366.302639 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.302639 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.302639 (E_RNA) where: Base-Base interactions energy: -215.128 where: short stacking energy: -109.683 Base-Backbone interact. energy: -1.306 local terms energy: -149.869021 where: bonds (distance) C4'-P energy: -34.033 bonds (distance) P-C4' energy: -45.484 flat angles C4'-P-C4' energy: -27.105 flat angles P-C4'-P energy: -25.536 tors. eta vs tors. theta energy: -17.711 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 230 Temperature: 1.300000 Total energy: -329.213243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.213243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.213243 (E_RNA) where: Base-Base interactions energy: -173.518 where: short stacking energy: -92.506 Base-Backbone interact. energy: 3.826 local terms energy: -159.521200 where: bonds (distance) C4'-P energy: -39.032 bonds (distance) P-C4' energy: -39.490 flat angles C4'-P-C4' energy: -42.767 flat angles P-C4'-P energy: -23.529 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: 10, replica: 1 ===================================== Write number: 230 Temperature: 1.350000 Total energy: -228.032424 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.032424 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.032424 (E_RNA) where: Base-Base interactions energy: -91.890 where: short stacking energy: -74.103 Base-Backbone interact. energy: 2.165 local terms energy: -138.307462 where: bonds (distance) C4'-P energy: -43.684 bonds (distance) P-C4' energy: -36.908 flat angles C4'-P-C4' energy: -38.570 flat angles P-C4'-P energy: -20.759 tors. eta vs tors. theta energy: 1.614 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: 1, replica: 3 ===================================== Write number: 231 Temperature: 0.900000 Total energy: -776.420775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.420775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.420775 (E_RNA) where: Base-Base interactions energy: -538.479 where: short stacking energy: -222.316 Base-Backbone interact. energy: 0.310 local terms energy: -238.251442 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -45.901 flat angles C4'-P-C4' energy: -45.577 flat angles P-C4'-P energy: -41.543 tors. eta vs tors. theta energy: -60.864 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: 8 ===================================== Write number: 231 Temperature: 0.950000 Total energy: -764.861594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.861594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.861594 (E_RNA) where: Base-Base interactions energy: -513.665 where: short stacking energy: -223.198 Base-Backbone interact. energy: -0.593 local terms energy: -250.604068 where: bonds (distance) C4'-P energy: -47.385 bonds (distance) P-C4' energy: -46.425 flat angles C4'-P-C4' energy: -53.392 flat angles P-C4'-P energy: -26.598 tors. eta vs tors. theta energy: -76.804 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: 10 ===================================== Write number: 231 Temperature: 1.000000 Total energy: -738.007309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.007309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.007309 (E_RNA) where: Base-Base interactions energy: -498.522 where: short stacking energy: -215.329 Base-Backbone interact. energy: 0.459 local terms energy: -239.944355 where: bonds (distance) C4'-P energy: -40.328 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -50.059 flat angles P-C4'-P energy: -35.570 tors. eta vs tors. theta energy: -73.783 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: 9 ===================================== Write number: 231 Temperature: 1.050000 Total energy: -636.925450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.925450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.925450 (E_RNA) where: Base-Base interactions energy: -433.177 where: short stacking energy: -204.815 Base-Backbone interact. energy: -1.322 local terms energy: -202.426967 where: bonds (distance) C4'-P energy: -34.304 bonds (distance) P-C4' energy: -35.337 flat angles C4'-P-C4' energy: -44.647 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -59.610 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: 4 ===================================== Write number: 231 Temperature: 1.100000 Total energy: -619.049358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.049358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.049358 (E_RNA) where: Base-Base interactions energy: -413.138 where: short stacking energy: -193.284 Base-Backbone interact. energy: -2.161 local terms energy: -203.751138 where: bonds (distance) C4'-P energy: -42.569 bonds (distance) P-C4' energy: -30.980 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -50.286 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: 6 ===================================== Write number: 231 Temperature: 1.150000 Total energy: -597.096657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.096657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.096657 (E_RNA) where: Base-Base interactions energy: -391.113 where: short stacking energy: -170.807 Base-Backbone interact. energy: -0.140 local terms energy: -205.843347 where: bonds (distance) C4'-P energy: -32.236 bonds (distance) P-C4' energy: -49.898 flat angles C4'-P-C4' energy: -51.375 flat angles P-C4'-P energy: -24.750 tors. eta vs tors. theta energy: -47.584 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: 7, replica: 7 ===================================== Write number: 231 Temperature: 1.200000 Total energy: -483.071208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.071208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.071208 (E_RNA) where: Base-Base interactions energy: -321.971 where: short stacking energy: -142.599 Base-Backbone interact. energy: -0.597 local terms energy: -160.503419 where: bonds (distance) C4'-P energy: -33.540 bonds (distance) P-C4' energy: -31.842 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -22.965 tors. eta vs tors. theta energy: -33.518 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: 8, replica: 5 ===================================== Write number: 231 Temperature: 1.250000 Total energy: -410.674933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.674933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.674933 (E_RNA) where: Base-Base interactions energy: -243.803 where: short stacking energy: -116.537 Base-Backbone interact. energy: -0.576 local terms energy: -166.295877 where: bonds (distance) C4'-P energy: -43.726 bonds (distance) P-C4' energy: -36.518 flat angles C4'-P-C4' energy: -38.160 flat angles P-C4'-P energy: -19.291 tors. eta vs tors. theta energy: -28.601 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: 2 ===================================== Write number: 231 Temperature: 1.300000 Total energy: -289.754886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.754886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.754886 (E_RNA) where: Base-Base interactions energy: -136.019 where: short stacking energy: -84.632 Base-Backbone interact. energy: 0.422 local terms energy: -154.157942 where: bonds (distance) C4'-P energy: -46.058 bonds (distance) P-C4' energy: -49.446 flat angles C4'-P-C4' energy: -32.484 flat angles P-C4'-P energy: -12.946 tors. eta vs tors. theta energy: -13.224 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 231 Temperature: 1.350000 Total energy: -246.398123 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.398123 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.398123 (E_RNA) where: Base-Base interactions energy: -119.009 where: short stacking energy: -71.486 Base-Backbone interact. energy: -1.133 local terms energy: -126.255313 where: bonds (distance) C4'-P energy: -37.521 bonds (distance) P-C4' energy: -39.716 flat angles C4'-P-C4' energy: -41.415 flat angles P-C4'-P energy: -16.163 tors. eta vs tors. theta energy: 8.560 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: 1, replica: 8 ===================================== Write number: 232 Temperature: 0.900000 Total energy: -775.824063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.824063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.824063 (E_RNA) where: Base-Base interactions energy: -530.799 where: short stacking energy: -247.159 Base-Backbone interact. energy: -0.054 local terms energy: -244.970978 where: bonds (distance) C4'-P energy: -45.605 bonds (distance) P-C4' energy: -47.166 flat angles C4'-P-C4' energy: -51.414 flat angles P-C4'-P energy: -35.306 tors. eta vs tors. theta energy: -65.479 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 232 Temperature: 0.950000 Total energy: -758.092574 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.092574 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.092574 (E_RNA) where: Base-Base interactions energy: -534.067 where: short stacking energy: -217.427 Base-Backbone interact. energy: -2.399 local terms energy: -221.626599 where: bonds (distance) C4'-P energy: -41.019 bonds (distance) P-C4' energy: -40.933 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -30.719 tors. eta vs tors. theta energy: -63.014 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: 3, replica: 10 ===================================== Write number: 232 Temperature: 1.000000 Total energy: -751.348242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.348242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.348242 (E_RNA) where: Base-Base interactions energy: -524.598 where: short stacking energy: -229.705 Base-Backbone interact. energy: -1.084 local terms energy: -225.667003 where: bonds (distance) C4'-P energy: -39.686 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -49.098 flat angles P-C4'-P energy: -25.417 tors. eta vs tors. theta energy: -67.523 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: 9 ===================================== Write number: 232 Temperature: 1.050000 Total energy: -639.827049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.827049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.827049 (E_RNA) where: Base-Base interactions energy: -429.301 where: short stacking energy: -197.732 Base-Backbone interact. energy: 1.573 local terms energy: -212.099115 where: bonds (distance) C4'-P energy: -47.531 bonds (distance) P-C4' energy: -49.255 flat angles C4'-P-C4' energy: -38.836 flat angles P-C4'-P energy: -27.409 tors. eta vs tors. theta energy: -49.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 232 Temperature: 1.100000 Total energy: -627.909061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.909061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.909061 (E_RNA) where: Base-Base interactions energy: -416.102 where: short stacking energy: -173.645 Base-Backbone interact. energy: -1.513 local terms energy: -210.294112 where: bonds (distance) C4'-P energy: -37.571 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -46.829 flat angles P-C4'-P energy: -31.074 tors. eta vs tors. theta energy: -47.910 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: 232 Temperature: 1.150000 Total energy: -590.040654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.040654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.040654 (E_RNA) where: Base-Base interactions energy: -375.666 where: short stacking energy: -166.980 Base-Backbone interact. energy: -0.815 local terms energy: -213.559619 where: bonds (distance) C4'-P energy: -44.611 bonds (distance) P-C4' energy: -47.582 flat angles C4'-P-C4' energy: -37.887 flat angles P-C4'-P energy: -30.937 tors. eta vs tors. theta energy: -52.543 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: 7, replica: 7 ===================================== Write number: 232 Temperature: 1.200000 Total energy: -499.871105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.871105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.871105 (E_RNA) where: Base-Base interactions energy: -318.166 where: short stacking energy: -148.487 Base-Backbone interact. energy: -1.561 local terms energy: -180.143932 where: bonds (distance) C4'-P energy: -32.212 bonds (distance) P-C4' energy: -48.791 flat angles C4'-P-C4' energy: -31.936 flat angles P-C4'-P energy: -32.830 tors. eta vs tors. theta energy: -34.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 232 Temperature: 1.250000 Total energy: -396.021329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.021329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.021329 (E_RNA) where: Base-Base interactions energy: -237.514 where: short stacking energy: -126.306 Base-Backbone interact. energy: -1.597 local terms energy: -156.910587 where: bonds (distance) C4'-P energy: -43.300 bonds (distance) P-C4' energy: -42.912 flat angles C4'-P-C4' energy: -38.748 flat angles P-C4'-P energy: -13.312 tors. eta vs tors. theta energy: -18.639 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: 9, replica: 2 ===================================== Write number: 232 Temperature: 1.300000 Total energy: -297.676473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.676473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.676473 (E_RNA) where: Base-Base interactions energy: -150.737 where: short stacking energy: -84.422 Base-Backbone interact. energy: 0.175 local terms energy: -147.114096 where: bonds (distance) C4'-P energy: -38.409 bonds (distance) P-C4' energy: -46.743 flat angles C4'-P-C4' energy: -28.336 flat angles P-C4'-P energy: -21.651 tors. eta vs tors. theta energy: -11.975 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: 10, replica: 1 ===================================== Write number: 232 Temperature: 1.350000 Total energy: -248.280943 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.280943 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.280943 (E_RNA) where: Base-Base interactions energy: -104.038 where: short stacking energy: -67.076 Base-Backbone interact. energy: 0.243 local terms energy: -144.485155 where: bonds (distance) C4'-P energy: -32.948 bonds (distance) P-C4' energy: -39.016 flat angles C4'-P-C4' energy: -48.402 flat angles P-C4'-P energy: -19.569 tors. eta vs tors. theta energy: -4.550 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: 1, replica: 8 ===================================== Write number: 233 Temperature: 0.900000 Total energy: -762.276811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.276811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.276811 (E_RNA) where: Base-Base interactions energy: -519.015 where: short stacking energy: -236.323 Base-Backbone interact. energy: -0.128 local terms energy: -243.134372 where: bonds (distance) C4'-P energy: -43.927 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -45.471 flat angles P-C4'-P energy: -36.573 tors. eta vs tors. theta energy: -70.467 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: 2, replica: 10 ===================================== Write number: 233 Temperature: 0.950000 Total energy: -753.841185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.841185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.841185 (E_RNA) where: Base-Base interactions energy: -504.342 where: short stacking energy: -230.343 Base-Backbone interact. energy: 0.873 local terms energy: -250.371775 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -47.990 flat angles C4'-P-C4' energy: -54.458 flat angles P-C4'-P energy: -35.326 tors. eta vs tors. theta energy: -68.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 233 Temperature: 1.000000 Total energy: -743.899224 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.899224 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.899224 (E_RNA) where: Base-Base interactions energy: -517.490 where: short stacking energy: -217.499 Base-Backbone interact. energy: -1.576 local terms energy: -224.833705 where: bonds (distance) C4'-P energy: -43.320 bonds (distance) P-C4' energy: -35.116 flat angles C4'-P-C4' energy: -51.903 flat angles P-C4'-P energy: -37.869 tors. eta vs tors. theta energy: -56.625 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: 6 ===================================== Write number: 233 Temperature: 1.050000 Total energy: -653.303214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.303214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.303214 (E_RNA) where: Base-Base interactions energy: -438.092 where: short stacking energy: -182.813 Base-Backbone interact. energy: -0.814 local terms energy: -214.397324 where: bonds (distance) C4'-P energy: -40.622 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -38.676 flat angles P-C4'-P energy: -37.296 tors. eta vs tors. theta energy: -52.353 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: 233 Temperature: 1.100000 Total energy: -637.430803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.430803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.430803 (E_RNA) where: Base-Base interactions energy: -431.248 where: short stacking energy: -183.665 Base-Backbone interact. energy: 0.341 local terms energy: -206.523444 where: bonds (distance) C4'-P energy: -44.298 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -46.693 flat angles P-C4'-P energy: -18.420 tors. eta vs tors. theta energy: -50.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 233 Temperature: 1.150000 Total energy: -588.340693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.340693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.340693 (E_RNA) where: Base-Base interactions energy: -380.349 where: short stacking energy: -179.554 Base-Backbone interact. energy: -1.007 local terms energy: -206.985226 where: bonds (distance) C4'-P energy: -40.844 bonds (distance) P-C4' energy: -37.333 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -29.660 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: 7, replica: 7 ===================================== Write number: 233 Temperature: 1.200000 Total energy: -505.944693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.944693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.944693 (E_RNA) where: Base-Base interactions energy: -324.488 where: short stacking energy: -145.760 Base-Backbone interact. energy: -1.421 local terms energy: -180.035498 where: bonds (distance) C4'-P energy: -35.885 bonds (distance) P-C4' energy: -47.730 flat angles C4'-P-C4' energy: -35.504 flat angles P-C4'-P energy: -30.101 tors. eta vs tors. theta energy: -30.816 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: 233 Temperature: 1.250000 Total energy: -425.704974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.704974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.704974 (E_RNA) where: Base-Base interactions energy: -270.258 where: short stacking energy: -98.239 Base-Backbone interact. energy: -0.805 local terms energy: -154.641981 where: bonds (distance) C4'-P energy: -37.064 bonds (distance) P-C4' energy: -41.784 flat angles C4'-P-C4' energy: -38.240 flat angles P-C4'-P energy: -21.246 tors. eta vs tors. theta energy: -16.308 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: 2 ===================================== Write number: 233 Temperature: 1.300000 Total energy: -296.468696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.468696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.468696 (E_RNA) where: Base-Base interactions energy: -166.585 where: short stacking energy: -77.758 Base-Backbone interact. energy: -1.447 local terms energy: -128.436036 where: bonds (distance) C4'-P energy: -36.432 bonds (distance) P-C4' energy: -32.208 flat angles C4'-P-C4' energy: -30.950 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: 3.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 233 Temperature: 1.350000 Total energy: -256.621965 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.621965 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.621965 (E_RNA) where: Base-Base interactions energy: -135.429 where: short stacking energy: -79.582 Base-Backbone interact. energy: -1.097 local terms energy: -120.096572 where: bonds (distance) C4'-P energy: -29.648 bonds (distance) P-C4' energy: -38.395 flat angles C4'-P-C4' energy: -33.971 flat angles P-C4'-P energy: -18.146 tors. eta vs tors. theta energy: 0.063 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: 1, replica: 8 ===================================== Write number: 234 Temperature: 0.900000 Total energy: -773.525091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.525091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.525091 (E_RNA) where: Base-Base interactions energy: -531.675 where: short stacking energy: -239.325 Base-Backbone interact. energy: -0.213 local terms energy: -241.637070 where: bonds (distance) C4'-P energy: -42.415 bonds (distance) P-C4' energy: -41.216 flat angles C4'-P-C4' energy: -54.323 flat angles P-C4'-P energy: -41.144 tors. eta vs tors. theta energy: -62.539 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: 10 ===================================== Write number: 234 Temperature: 0.950000 Total energy: -738.678446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.678446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.678446 (E_RNA) where: Base-Base interactions energy: -502.439 where: short stacking energy: -219.326 Base-Backbone interact. energy: -1.746 local terms energy: -234.492780 where: bonds (distance) C4'-P energy: -45.858 bonds (distance) P-C4' energy: -36.897 flat angles C4'-P-C4' energy: -50.978 flat angles P-C4'-P energy: -36.514 tors. eta vs tors. theta energy: -64.246 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: 3 ===================================== Write number: 234 Temperature: 1.000000 Total energy: -740.840038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.840038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.840038 (E_RNA) where: Base-Base interactions energy: -516.332 where: short stacking energy: -226.333 Base-Backbone interact. energy: -1.977 local terms energy: -222.531465 where: bonds (distance) C4'-P energy: -39.156 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -46.196 flat angles P-C4'-P energy: -33.378 tors. eta vs tors. theta energy: -61.072 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: 6 ===================================== Write number: 234 Temperature: 1.050000 Total energy: -653.683694 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.683694 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.683694 (E_RNA) where: Base-Base interactions energy: -443.157 where: short stacking energy: -177.768 Base-Backbone interact. energy: -1.147 local terms energy: -209.379252 where: bonds (distance) C4'-P energy: -46.758 bonds (distance) P-C4' energy: -47.669 flat angles C4'-P-C4' energy: -54.976 flat angles P-C4'-P energy: -19.041 tors. eta vs tors. theta energy: -40.935 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: 5, replica: 9 ===================================== Write number: 234 Temperature: 1.100000 Total energy: -629.126131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.126131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.126131 (E_RNA) where: Base-Base interactions energy: -421.102 where: short stacking energy: -211.955 Base-Backbone interact. energy: -0.858 local terms energy: -207.166165 where: bonds (distance) C4'-P energy: -41.238 bonds (distance) P-C4' energy: -40.456 flat angles C4'-P-C4' energy: -43.202 flat angles P-C4'-P energy: -26.968 tors. eta vs tors. theta energy: -55.303 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: 4 ===================================== Write number: 234 Temperature: 1.150000 Total energy: -568.867735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.867735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.867735 (E_RNA) where: Base-Base interactions energy: -360.677 where: short stacking energy: -165.070 Base-Backbone interact. energy: -0.233 local terms energy: -207.956832 where: bonds (distance) C4'-P energy: -41.139 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -40.946 flat angles P-C4'-P energy: -33.219 tors. eta vs tors. theta energy: -49.089 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: 7, replica: 5 ===================================== Write number: 234 Temperature: 1.200000 Total energy: -431.931273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.931273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.931273 (E_RNA) where: Base-Base interactions energy: -264.704 where: short stacking energy: -134.980 Base-Backbone interact. energy: -1.353 local terms energy: -165.874346 where: bonds (distance) C4'-P energy: -41.723 bonds (distance) P-C4' energy: -38.713 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -23.604 tors. eta vs tors. theta energy: -19.269 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 234 Temperature: 1.250000 Total energy: -410.437945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.437945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.437945 (E_RNA) where: Base-Base interactions energy: -240.605 where: short stacking energy: -125.712 Base-Backbone interact. energy: -0.469 local terms energy: -169.363661 where: bonds (distance) C4'-P energy: -27.511 bonds (distance) P-C4' energy: -48.496 flat angles C4'-P-C4' energy: -42.820 flat angles P-C4'-P energy: -21.299 tors. eta vs tors. theta energy: -29.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 234 Temperature: 1.300000 Total energy: -309.235802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.235802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.235802 (E_RNA) where: Base-Base interactions energy: -186.728 where: short stacking energy: -100.113 Base-Backbone interact. energy: -0.987 local terms energy: -121.520877 where: bonds (distance) C4'-P energy: -25.928 bonds (distance) P-C4' energy: -36.917 flat angles C4'-P-C4' energy: -34.835 flat angles P-C4'-P energy: -17.479 tors. eta vs tors. theta energy: -6.361 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: 1 ===================================== Write number: 234 Temperature: 1.350000 Total energy: -236.481852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.481852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.481852 (E_RNA) where: Base-Base interactions energy: -106.807 where: short stacking energy: -68.214 Base-Backbone interact. energy: -0.638 local terms energy: -129.036172 where: bonds (distance) C4'-P energy: -33.614 bonds (distance) P-C4' energy: -40.692 flat angles C4'-P-C4' energy: -31.105 flat angles P-C4'-P energy: -18.365 tors. eta vs tors. theta energy: -5.261 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 235 Temperature: 0.900000 Total energy: -773.497178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.497178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.497178 (E_RNA) where: Base-Base interactions energy: -533.289 where: short stacking energy: -230.179 Base-Backbone interact. energy: -0.580 local terms energy: -239.628451 where: bonds (distance) C4'-P energy: -41.609 bonds (distance) P-C4' energy: -40.600 flat angles C4'-P-C4' energy: -54.918 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -68.988 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: 2, replica: 3 ===================================== Write number: 235 Temperature: 0.950000 Total energy: -744.902823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.902823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.902823 (E_RNA) where: Base-Base interactions energy: -511.165 where: short stacking energy: -222.005 Base-Backbone interact. energy: 1.595 local terms energy: -235.332543 where: bonds (distance) C4'-P energy: -42.988 bonds (distance) P-C4' energy: -46.271 flat angles C4'-P-C4' energy: -51.229 flat angles P-C4'-P energy: -32.756 tors. eta vs tors. theta energy: -62.088 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 235 Temperature: 1.000000 Total energy: -746.444771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.444771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.444771 (E_RNA) where: Base-Base interactions energy: -510.832 where: short stacking energy: -213.405 Base-Backbone interact. energy: -2.156 local terms energy: -233.457445 where: bonds (distance) C4'-P energy: -46.515 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -52.052 flat angles P-C4'-P energy: -33.248 tors. eta vs tors. theta energy: -64.303 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: 235 Temperature: 1.050000 Total energy: -631.769368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.769368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.769368 (E_RNA) where: Base-Base interactions energy: -420.130 where: short stacking energy: -196.429 Base-Backbone interact. energy: -0.683 local terms energy: -210.955774 where: bonds (distance) C4'-P energy: -36.251 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -39.659 flat angles P-C4'-P energy: -31.224 tors. eta vs tors. theta energy: -53.933 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: 5, replica: 6 ===================================== Write number: 235 Temperature: 1.100000 Total energy: -632.883972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.883972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.883972 (E_RNA) where: Base-Base interactions energy: -422.903 where: short stacking energy: -188.786 Base-Backbone interact. energy: 0.463 local terms energy: -210.443671 where: bonds (distance) C4'-P energy: -39.149 bonds (distance) P-C4' energy: -50.471 flat angles C4'-P-C4' energy: -44.352 flat angles P-C4'-P energy: -31.125 tors. eta vs tors. theta energy: -45.347 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 235 Temperature: 1.150000 Total energy: -573.800695 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.800695 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.800695 (E_RNA) where: Base-Base interactions energy: -382.741 where: short stacking energy: -185.286 Base-Backbone interact. energy: -0.700 local terms energy: -190.359527 where: bonds (distance) C4'-P energy: -36.695 bonds (distance) P-C4' energy: -38.169 flat angles C4'-P-C4' energy: -41.766 flat angles P-C4'-P energy: -26.417 tors. eta vs tors. theta energy: -47.313 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: 7, replica: 5 ===================================== Write number: 235 Temperature: 1.200000 Total energy: -446.885465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.885465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.885465 (E_RNA) where: Base-Base interactions energy: -278.130 where: short stacking energy: -125.650 Base-Backbone interact. energy: 0.475 local terms energy: -169.230559 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -42.044 flat angles C4'-P-C4' energy: -40.744 flat angles P-C4'-P energy: -15.339 tors. eta vs tors. theta energy: -27.162 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: 7 ===================================== Write number: 235 Temperature: 1.250000 Total energy: -406.076222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -406.076222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -406.076222 (E_RNA) where: Base-Base interactions energy: -245.661 where: short stacking energy: -98.245 Base-Backbone interact. energy: 5.016 local terms energy: -165.430930 where: bonds (distance) C4'-P energy: -41.196 bonds (distance) P-C4' energy: -46.762 flat angles C4'-P-C4' energy: -43.815 flat angles P-C4'-P energy: -19.248 tors. eta vs tors. theta energy: -14.410 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: 2 ===================================== Write number: 235 Temperature: 1.300000 Total energy: -309.522778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.522778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.522778 (E_RNA) where: Base-Base interactions energy: -152.475 where: short stacking energy: -90.470 Base-Backbone interact. energy: 1.442 local terms energy: -158.489231 where: bonds (distance) C4'-P energy: -39.792 bonds (distance) P-C4' energy: -44.082 flat angles C4'-P-C4' energy: -42.965 flat angles P-C4'-P energy: -17.949 tors. eta vs tors. theta energy: -13.702 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: 1 ===================================== Write number: 235 Temperature: 1.350000 Total energy: -258.711037 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.711037 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.711037 (E_RNA) where: Base-Base interactions energy: -116.895 where: short stacking energy: -67.400 Base-Backbone interact. energy: -1.556 local terms energy: -140.259643 where: bonds (distance) C4'-P energy: -34.515 bonds (distance) P-C4' energy: -49.737 flat angles C4'-P-C4' energy: -36.031 flat angles P-C4'-P energy: -9.979 tors. eta vs tors. theta energy: -9.998 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: 8 ===================================== Write number: 236 Temperature: 0.900000 Total energy: -777.827021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.827021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.827021 (E_RNA) where: Base-Base interactions energy: -528.643 where: short stacking energy: -233.047 Base-Backbone interact. energy: -0.602 local terms energy: -248.582245 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -51.958 flat angles P-C4'-P energy: -38.078 tors. eta vs tors. theta energy: -70.537 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: 2, replica: 3 ===================================== Write number: 236 Temperature: 0.950000 Total energy: -752.387902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.387902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.387902 (E_RNA) where: Base-Base interactions energy: -518.409 where: short stacking energy: -231.583 Base-Backbone interact. energy: -1.040 local terms energy: -232.938527 where: bonds (distance) C4'-P energy: -47.884 bonds (distance) P-C4' energy: -36.102 flat angles C4'-P-C4' energy: -51.383 flat angles P-C4'-P energy: -35.761 tors. eta vs tors. theta energy: -61.807 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: 10 ===================================== Write number: 236 Temperature: 1.000000 Total energy: -736.215226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.215226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.215226 (E_RNA) where: Base-Base interactions energy: -510.827 where: short stacking energy: -222.560 Base-Backbone interact. energy: -1.277 local terms energy: -224.110837 where: bonds (distance) C4'-P energy: -37.863 bonds (distance) P-C4' energy: -45.865 flat angles C4'-P-C4' energy: -46.427 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -60.761 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: 9 ===================================== Write number: 236 Temperature: 1.050000 Total energy: -661.609321 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.609321 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.609321 (E_RNA) where: Base-Base interactions energy: -438.094 where: short stacking energy: -197.930 Base-Backbone interact. energy: -0.433 local terms energy: -223.082872 where: bonds (distance) C4'-P energy: -49.898 bonds (distance) P-C4' energy: -44.063 flat angles C4'-P-C4' energy: -49.024 flat angles P-C4'-P energy: -26.104 tors. eta vs tors. theta energy: -53.993 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: 5, replica: 6 ===================================== Write number: 236 Temperature: 1.100000 Total energy: -652.937759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.937759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.937759 (E_RNA) where: Base-Base interactions energy: -441.768 where: short stacking energy: -182.608 Base-Backbone interact. energy: -0.214 local terms energy: -210.955539 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -47.466 flat angles P-C4'-P energy: -29.106 tors. eta vs tors. theta energy: -51.310 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: 6, replica: 4 ===================================== Write number: 236 Temperature: 1.150000 Total energy: -577.569549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.569549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.569549 (E_RNA) where: Base-Base interactions energy: -373.387 where: short stacking energy: -169.378 Base-Backbone interact. energy: -0.572 local terms energy: -203.610732 where: bonds (distance) C4'-P energy: -31.896 bonds (distance) P-C4' energy: -43.108 flat angles C4'-P-C4' energy: -45.907 flat angles P-C4'-P energy: -33.336 tors. eta vs tors. theta energy: -49.364 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: 7, replica: 5 ===================================== Write number: 236 Temperature: 1.200000 Total energy: -436.319053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.319053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.319053 (E_RNA) where: Base-Base interactions energy: -267.803 where: short stacking energy: -132.952 Base-Backbone interact. energy: -0.685 local terms energy: -167.831505 where: bonds (distance) C4'-P energy: -41.822 bonds (distance) P-C4' energy: -39.390 flat angles C4'-P-C4' energy: -34.516 flat angles P-C4'-P energy: -24.175 tors. eta vs tors. theta energy: -27.928 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 236 Temperature: 1.250000 Total energy: -416.623328 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -416.623328 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -416.623328 (E_RNA) where: Base-Base interactions energy: -234.738 where: short stacking energy: -105.904 Base-Backbone interact. energy: -1.484 local terms energy: -180.401078 where: bonds (distance) C4'-P energy: -43.714 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -50.698 flat angles P-C4'-P energy: -25.112 tors. eta vs tors. theta energy: -20.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 236 Temperature: 1.300000 Total energy: -277.985941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.985941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.985941 (E_RNA) where: Base-Base interactions energy: -154.547 where: short stacking energy: -95.339 Base-Backbone interact. energy: 1.900 local terms energy: -125.338185 where: bonds (distance) C4'-P energy: -35.672 bonds (distance) P-C4' energy: -31.739 flat angles C4'-P-C4' energy: -24.903 flat angles P-C4'-P energy: -21.004 tors. eta vs tors. theta energy: -12.020 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: 236 Temperature: 1.350000 Total energy: -247.217998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.217998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.217998 (E_RNA) where: Base-Base interactions energy: -111.718 where: short stacking energy: -60.029 Base-Backbone interact. energy: 2.376 local terms energy: -137.876250 where: bonds (distance) C4'-P energy: -40.311 bonds (distance) P-C4' energy: -38.303 flat angles C4'-P-C4' energy: -40.606 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: 7.285 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: 1, replica: 8 ===================================== Write number: 237 Temperature: 0.900000 Total energy: -769.426292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.426292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.426292 (E_RNA) where: Base-Base interactions energy: -515.965 where: short stacking energy: -232.234 Base-Backbone interact. energy: -1.544 local terms energy: -251.917552 where: bonds (distance) C4'-P energy: -50.430 bonds (distance) P-C4' energy: -43.069 flat angles C4'-P-C4' energy: -53.755 flat angles P-C4'-P energy: -35.462 tors. eta vs tors. theta energy: -69.202 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: 10 ===================================== Write number: 237 Temperature: 0.950000 Total energy: -749.824382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.824382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.824382 (E_RNA) where: Base-Base interactions energy: -514.216 where: short stacking energy: -221.884 Base-Backbone interact. energy: -1.208 local terms energy: -234.400295 where: bonds (distance) C4'-P energy: -40.974 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -42.897 flat angles P-C4'-P energy: -35.120 tors. eta vs tors. theta energy: -69.251 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: 3, replica: 3 ===================================== Write number: 237 Temperature: 1.000000 Total energy: -727.434759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.434759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.434759 (E_RNA) where: Base-Base interactions energy: -508.842 where: short stacking energy: -195.580 Base-Backbone interact. energy: 0.414 local terms energy: -219.006419 where: bonds (distance) C4'-P energy: -41.186 bonds (distance) P-C4' energy: -46.723 flat angles C4'-P-C4' energy: -46.498 flat angles P-C4'-P energy: -34.795 tors. eta vs tors. theta energy: -49.804 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: 6 ===================================== Write number: 237 Temperature: 1.050000 Total energy: -663.925446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.925446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.925446 (E_RNA) where: Base-Base interactions energy: -439.678 where: short stacking energy: -184.383 Base-Backbone interact. energy: -0.217 local terms energy: -224.030833 where: bonds (distance) C4'-P energy: -40.921 bonds (distance) P-C4' energy: -51.091 flat angles C4'-P-C4' energy: -46.822 flat angles P-C4'-P energy: -30.246 tors. eta vs tors. theta energy: -54.951 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 237 Temperature: 1.100000 Total energy: -639.513926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.513926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.513926 (E_RNA) where: Base-Base interactions energy: -445.946 where: short stacking energy: -188.673 Base-Backbone interact. energy: -1.168 local terms energy: -192.400497 where: bonds (distance) C4'-P energy: -40.004 bonds (distance) P-C4' energy: -45.358 flat angles C4'-P-C4' energy: -31.777 flat angles P-C4'-P energy: -24.639 tors. eta vs tors. theta energy: -50.622 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: 237 Temperature: 1.150000 Total energy: -561.731589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -561.731589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -561.731589 (E_RNA) where: Base-Base interactions energy: -361.070 where: short stacking energy: -158.307 Base-Backbone interact. energy: 0.134 local terms energy: -200.795013 where: bonds (distance) C4'-P energy: -46.414 bonds (distance) P-C4' energy: -33.492 flat angles C4'-P-C4' energy: -49.188 flat angles P-C4'-P energy: -27.824 tors. eta vs tors. theta energy: -43.876 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: 7, replica: 5 ===================================== Write number: 237 Temperature: 1.200000 Total energy: -432.818476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -432.818476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -432.818476 (E_RNA) where: Base-Base interactions energy: -256.335 where: short stacking energy: -128.514 Base-Backbone interact. energy: -1.480 local terms energy: -175.004017 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -43.979 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -22.602 tors. eta vs tors. theta energy: -27.558 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 237 Temperature: 1.250000 Total energy: -435.016038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.016038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.016038 (E_RNA) where: Base-Base interactions energy: -286.363 where: short stacking energy: -143.353 Base-Backbone interact. energy: 3.267 local terms energy: -151.919901 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -31.102 flat angles C4'-P-C4' energy: -45.530 flat angles P-C4'-P energy: -21.615 tors. eta vs tors. theta energy: -24.005 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 237 Temperature: 1.300000 Total energy: -329.224831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.224831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.224831 (E_RNA) where: Base-Base interactions energy: -194.886 where: short stacking energy: -92.332 Base-Backbone interact. energy: 2.118 local terms energy: -136.456763 where: bonds (distance) C4'-P energy: -44.681 bonds (distance) P-C4' energy: -40.839 flat angles C4'-P-C4' energy: -39.496 flat angles P-C4'-P energy: -10.915 tors. eta vs tors. theta energy: -0.526 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: 1 ===================================== Write number: 237 Temperature: 1.350000 Total energy: -260.770714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.770714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.770714 (E_RNA) where: Base-Base interactions energy: -113.326 where: short stacking energy: -66.661 Base-Backbone interact. energy: -3.129 local terms energy: -144.315506 where: bonds (distance) C4'-P energy: -40.150 bonds (distance) P-C4' energy: -35.189 flat angles C4'-P-C4' energy: -30.491 flat angles P-C4'-P energy: -22.033 tors. eta vs tors. theta energy: -16.451 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: 8 ===================================== Write number: 238 Temperature: 0.900000 Total energy: -763.951376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.951376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.951376 (E_RNA) where: Base-Base interactions energy: -519.267 where: short stacking energy: -227.440 Base-Backbone interact. energy: -0.722 local terms energy: -243.962280 where: bonds (distance) C4'-P energy: -44.152 bonds (distance) P-C4' energy: -44.126 flat angles C4'-P-C4' energy: -53.368 flat angles P-C4'-P energy: -36.789 tors. eta vs tors. theta energy: -65.527 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: 10 ===================================== Write number: 238 Temperature: 0.950000 Total energy: -744.515002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.515002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.515002 (E_RNA) where: Base-Base interactions energy: -499.834 where: short stacking energy: -211.852 Base-Backbone interact. energy: -0.424 local terms energy: -244.257467 where: bonds (distance) C4'-P energy: -43.749 bonds (distance) P-C4' energy: -42.225 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -37.475 tors. eta vs tors. theta energy: -67.580 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: 3 ===================================== Write number: 238 Temperature: 1.000000 Total energy: -725.630810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.630810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.630810 (E_RNA) where: Base-Base interactions energy: -495.072 where: short stacking energy: -187.990 Base-Backbone interact. energy: -1.025 local terms energy: -229.533319 where: bonds (distance) C4'-P energy: -49.133 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -43.897 flat angles P-C4'-P energy: -32.294 tors. eta vs tors. theta energy: -55.020 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: 4, replica: 6 ===================================== Write number: 238 Temperature: 1.050000 Total energy: -666.003737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.003737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.003737 (E_RNA) where: Base-Base interactions energy: -458.216 where: short stacking energy: -190.471 Base-Backbone interact. energy: -1.036 local terms energy: -206.752154 where: bonds (distance) C4'-P energy: -46.338 bonds (distance) P-C4' energy: -37.313 flat angles C4'-P-C4' energy: -48.711 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -51.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 238 Temperature: 1.100000 Total energy: -624.519882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.519882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.519882 (E_RNA) where: Base-Base interactions energy: -408.043 where: short stacking energy: -176.463 Base-Backbone interact. energy: -0.953 local terms energy: -215.523016 where: bonds (distance) C4'-P energy: -40.688 bonds (distance) P-C4' energy: -42.953 flat angles C4'-P-C4' energy: -49.882 flat angles P-C4'-P energy: -31.369 tors. eta vs tors. theta energy: -50.630 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: 6, replica: 4 ===================================== Write number: 238 Temperature: 1.150000 Total energy: -568.976621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.976621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.976621 (E_RNA) where: Base-Base interactions energy: -369.966 where: short stacking energy: -151.174 Base-Backbone interact. energy: -0.755 local terms energy: -198.255923 where: bonds (distance) C4'-P energy: -44.243 bonds (distance) P-C4' energy: -43.330 flat angles C4'-P-C4' energy: -34.964 flat angles P-C4'-P energy: -31.305 tors. eta vs tors. theta energy: -44.414 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 238 Temperature: 1.200000 Total energy: -452.023323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.023323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.023323 (E_RNA) where: Base-Base interactions energy: -281.467 where: short stacking energy: -128.742 Base-Backbone interact. energy: -2.423 local terms energy: -168.133647 where: bonds (distance) C4'-P energy: -44.714 bonds (distance) P-C4' energy: -36.895 flat angles C4'-P-C4' energy: -37.110 flat angles P-C4'-P energy: -30.415 tors. eta vs tors. theta energy: -18.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 238 Temperature: 1.250000 Total energy: -393.873465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.873465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.873465 (E_RNA) where: Base-Base interactions energy: -235.536 where: short stacking energy: -111.719 Base-Backbone interact. energy: -0.220 local terms energy: -158.116770 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -39.195 flat angles C4'-P-C4' energy: -35.580 flat angles P-C4'-P energy: -23.767 tors. eta vs tors. theta energy: -18.590 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: 9, replica: 2 ===================================== Write number: 238 Temperature: 1.300000 Total energy: -338.226855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.226855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.226855 (E_RNA) where: Base-Base interactions energy: -190.576 where: short stacking energy: -103.672 Base-Backbone interact. energy: -0.837 local terms energy: -146.813821 where: bonds (distance) C4'-P energy: -33.801 bonds (distance) P-C4' energy: -41.715 flat angles C4'-P-C4' energy: -39.495 flat angles P-C4'-P energy: -14.512 tors. eta vs tors. theta energy: -17.291 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 238 Temperature: 1.350000 Total energy: -236.472587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.472587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.472587 (E_RNA) where: Base-Base interactions energy: -102.524 where: short stacking energy: -62.161 Base-Backbone interact. energy: 3.766 local terms energy: -137.715106 where: bonds (distance) C4'-P energy: -34.930 bonds (distance) P-C4' energy: -44.350 flat angles C4'-P-C4' energy: -36.745 flat angles P-C4'-P energy: -16.723 tors. eta vs tors. theta energy: -4.967 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: 1, replica: 8 ===================================== Write number: 239 Temperature: 0.900000 Total energy: -749.898930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.898930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.898930 (E_RNA) where: Base-Base interactions energy: -512.444 where: short stacking energy: -222.326 Base-Backbone interact. energy: -0.092 local terms energy: -237.363558 where: bonds (distance) C4'-P energy: -42.074 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -53.298 flat angles P-C4'-P energy: -39.108 tors. eta vs tors. theta energy: -61.511 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: 2, replica: 10 ===================================== Write number: 239 Temperature: 0.950000 Total energy: -744.635537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.635537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.635537 (E_RNA) where: Base-Base interactions energy: -511.481 where: short stacking energy: -242.874 Base-Backbone interact. energy: 0.577 local terms energy: -233.732166 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -44.328 flat angles C4'-P-C4' energy: -48.384 flat angles P-C4'-P energy: -32.723 tors. eta vs tors. theta energy: -69.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 239 Temperature: 1.000000 Total energy: -718.231956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.231956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.231956 (E_RNA) where: Base-Base interactions energy: -486.775 where: short stacking energy: -214.611 Base-Backbone interact. energy: -0.554 local terms energy: -230.902599 where: bonds (distance) C4'-P energy: -43.499 bonds (distance) P-C4' energy: -40.030 flat angles C4'-P-C4' energy: -49.523 flat angles P-C4'-P energy: -31.327 tors. eta vs tors. theta energy: -66.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 239 Temperature: 1.050000 Total energy: -653.945495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.945495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.945495 (E_RNA) where: Base-Base interactions energy: -425.604 where: short stacking energy: -201.274 Base-Backbone interact. energy: 0.099 local terms energy: -228.440201 where: bonds (distance) C4'-P energy: -44.211 bonds (distance) P-C4' energy: -48.738 flat angles C4'-P-C4' energy: -49.471 flat angles P-C4'-P energy: -25.737 tors. eta vs tors. theta energy: -60.282 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: 239 Temperature: 1.100000 Total energy: -597.824174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.824174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.824174 (E_RNA) where: Base-Base interactions energy: -401.591 where: short stacking energy: -194.511 Base-Backbone interact. energy: -0.103 local terms energy: -196.130801 where: bonds (distance) C4'-P energy: -42.366 bonds (distance) P-C4' energy: -40.967 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -22.469 tors. eta vs tors. theta energy: -48.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 239 Temperature: 1.150000 Total energy: -501.543392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.543392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.543392 (E_RNA) where: Base-Base interactions energy: -311.601 where: short stacking energy: -131.896 Base-Backbone interact. energy: -1.211 local terms energy: -188.732140 where: bonds (distance) C4'-P energy: -47.715 bonds (distance) P-C4' energy: -39.857 flat angles C4'-P-C4' energy: -42.173 flat angles P-C4'-P energy: -35.874 tors. eta vs tors. theta energy: -23.115 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: 7, replica: 4 ===================================== Write number: 239 Temperature: 1.200000 Total energy: -583.218209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.218209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.218209 (E_RNA) where: Base-Base interactions energy: -397.577 where: short stacking energy: -176.036 Base-Backbone interact. energy: -1.065 local terms energy: -184.576927 where: bonds (distance) C4'-P energy: -35.064 bonds (distance) P-C4' energy: -31.399 flat angles C4'-P-C4' energy: -46.545 flat angles P-C4'-P energy: -19.963 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: 8, replica: 2 ===================================== Write number: 239 Temperature: 1.250000 Total energy: -368.964571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.964571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.964571 (E_RNA) where: Base-Base interactions energy: -210.866 where: short stacking energy: -100.773 Base-Backbone interact. energy: -0.187 local terms energy: -157.911150 where: bonds (distance) C4'-P energy: -39.365 bonds (distance) P-C4' energy: -46.302 flat angles C4'-P-C4' energy: -38.080 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -11.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 239 Temperature: 1.300000 Total energy: -340.850794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -340.850794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -340.850794 (E_RNA) where: Base-Base interactions energy: -192.410 where: short stacking energy: -90.147 Base-Backbone interact. energy: 0.264 local terms energy: -148.704939 where: bonds (distance) C4'-P energy: -41.819 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -30.658 flat angles P-C4'-P energy: -24.673 tors. eta vs tors. theta energy: -13.176 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: 10, replica: 1 ===================================== Write number: 239 Temperature: 1.350000 Total energy: -202.039174 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.039174 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.039174 (E_RNA) where: Base-Base interactions energy: -79.598 where: short stacking energy: -65.138 Base-Backbone interact. energy: -0.966 local terms energy: -121.474577 where: bonds (distance) C4'-P energy: -35.513 bonds (distance) P-C4' energy: -48.981 flat angles C4'-P-C4' energy: -28.649 flat angles P-C4'-P energy: -14.192 tors. eta vs tors. theta energy: 5.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 240 Temperature: 0.900000 Total energy: -753.535026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.535026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.535026 (E_RNA) where: Base-Base interactions energy: -516.242 where: short stacking energy: -225.693 Base-Backbone interact. energy: -0.412 local terms energy: -236.880121 where: bonds (distance) C4'-P energy: -49.532 bonds (distance) P-C4' energy: -40.803 flat angles C4'-P-C4' energy: -47.375 flat angles P-C4'-P energy: -35.527 tors. eta vs tors. theta energy: -63.642 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: 10 ===================================== Write number: 240 Temperature: 0.950000 Total energy: -746.623054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.623054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.623054 (E_RNA) where: Base-Base interactions energy: -514.177 where: short stacking energy: -217.294 Base-Backbone interact. energy: -1.364 local terms energy: -231.082086 where: bonds (distance) C4'-P energy: -38.608 bonds (distance) P-C4' energy: -41.636 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -39.855 tors. eta vs tors. theta energy: -62.578 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: 3, replica: 3 ===================================== Write number: 240 Temperature: 1.000000 Total energy: -728.543967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.543967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.543967 (E_RNA) where: Base-Base interactions energy: -499.139 where: short stacking energy: -221.872 Base-Backbone interact. energy: -1.257 local terms energy: -228.148505 where: bonds (distance) C4'-P energy: -39.232 bonds (distance) P-C4' energy: -36.678 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -37.279 tors. eta vs tors. theta energy: -63.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 240 Temperature: 1.050000 Total energy: -641.238656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.238656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.238656 (E_RNA) where: Base-Base interactions energy: -417.639 where: short stacking energy: -179.313 Base-Backbone interact. energy: -0.382 local terms energy: -223.216972 where: bonds (distance) C4'-P energy: -40.321 bonds (distance) P-C4' energy: -50.776 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -27.943 tors. eta vs tors. theta energy: -56.127 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: 5, replica: 9 ===================================== Write number: 240 Temperature: 1.100000 Total energy: -603.792834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.792834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.792834 (E_RNA) where: Base-Base interactions energy: -405.694 where: short stacking energy: -187.080 Base-Backbone interact. energy: 0.260 local terms energy: -198.359103 where: bonds (distance) C4'-P energy: -27.558 bonds (distance) P-C4' energy: -45.894 flat angles C4'-P-C4' energy: -43.470 flat angles P-C4'-P energy: -34.413 tors. eta vs tors. theta energy: -47.024 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: 7 ===================================== Write number: 240 Temperature: 1.150000 Total energy: -510.908762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.908762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.908762 (E_RNA) where: Base-Base interactions energy: -331.909 where: short stacking energy: -130.855 Base-Backbone interact. energy: 0.148 local terms energy: -179.148637 where: bonds (distance) C4'-P energy: -40.395 bonds (distance) P-C4' energy: -37.349 flat angles C4'-P-C4' energy: -42.938 flat angles P-C4'-P energy: -24.187 tors. eta vs tors. theta energy: -34.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 240 Temperature: 1.200000 Total energy: -577.812746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.812746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.812746 (E_RNA) where: Base-Base interactions energy: -382.761 where: short stacking energy: -173.043 Base-Backbone interact. energy: -0.526 local terms energy: -194.525703 where: bonds (distance) C4'-P energy: -34.554 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -39.350 flat angles P-C4'-P energy: -31.827 tors. eta vs tors. theta energy: -46.439 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: 8, replica: 2 ===================================== Write number: 240 Temperature: 1.250000 Total energy: -355.965597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.965597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.965597 (E_RNA) where: Base-Base interactions energy: -197.483 where: short stacking energy: -92.783 Base-Backbone interact. energy: -0.689 local terms energy: -157.792758 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -41.320 flat angles C4'-P-C4' energy: -40.418 flat angles P-C4'-P energy: -18.435 tors. eta vs tors. theta energy: -15.224 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: 240 Temperature: 1.300000 Total energy: -415.776524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.776524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.776524 (E_RNA) where: Base-Base interactions energy: -241.044 where: short stacking energy: -121.045 Base-Backbone interact. energy: -0.270 local terms energy: -174.462246 where: bonds (distance) C4'-P energy: -40.901 bonds (distance) P-C4' energy: -36.748 flat angles C4'-P-C4' energy: -43.832 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: -23.721 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 240 Temperature: 1.350000 Total energy: -213.034214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.034214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.034214 (E_RNA) where: Base-Base interactions energy: -89.265 where: short stacking energy: -63.020 Base-Backbone interact. energy: 0.770 local terms energy: -124.539416 where: bonds (distance) C4'-P energy: -33.300 bonds (distance) P-C4' energy: -39.732 flat angles C4'-P-C4' energy: -34.687 flat angles P-C4'-P energy: -17.933 tors. eta vs tors. theta energy: 1.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 241 Temperature: 0.900000 Total energy: -745.839781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.839781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.839781 (E_RNA) where: Base-Base interactions energy: -514.342 where: short stacking energy: -222.489 Base-Backbone interact. energy: -0.992 local terms energy: -230.506085 where: bonds (distance) C4'-P energy: -42.936 bonds (distance) P-C4' energy: -43.405 flat angles C4'-P-C4' energy: -51.226 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -61.367 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: 10 ===================================== Write number: 241 Temperature: 0.950000 Total energy: -750.712195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.712195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.712195 (E_RNA) where: Base-Base interactions energy: -508.309 where: short stacking energy: -216.836 Base-Backbone interact. energy: -0.893 local terms energy: -241.510612 where: bonds (distance) C4'-P energy: -43.026 bonds (distance) P-C4' energy: -47.126 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -35.039 tors. eta vs tors. theta energy: -68.753 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 241 Temperature: 1.000000 Total energy: -725.602324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.602324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.602324 (E_RNA) where: Base-Base interactions energy: -495.522 where: short stacking energy: -202.681 Base-Backbone interact. energy: -0.308 local terms energy: -229.772476 where: bonds (distance) C4'-P energy: -35.411 bonds (distance) P-C4' energy: -47.275 flat angles C4'-P-C4' energy: -48.921 flat angles P-C4'-P energy: -31.918 tors. eta vs tors. theta energy: -66.248 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: 9 ===================================== Write number: 241 Temperature: 1.050000 Total energy: -623.211272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.211272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.211272 (E_RNA) where: Base-Base interactions energy: -405.098 where: short stacking energy: -190.143 Base-Backbone interact. energy: -0.487 local terms energy: -217.625598 where: bonds (distance) C4'-P energy: -38.850 bonds (distance) P-C4' energy: -47.999 flat angles C4'-P-C4' energy: -48.019 flat angles P-C4'-P energy: -28.587 tors. eta vs tors. theta energy: -54.171 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 241 Temperature: 1.100000 Total energy: -622.361897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.361897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.361897 (E_RNA) where: Base-Base interactions energy: -417.829 where: short stacking energy: -198.983 Base-Backbone interact. energy: -0.669 local terms energy: -203.863822 where: bonds (distance) C4'-P energy: -35.443 bonds (distance) P-C4' energy: -39.949 flat angles C4'-P-C4' energy: -38.571 flat angles P-C4'-P energy: -31.943 tors. eta vs tors. theta energy: -57.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 241 Temperature: 1.150000 Total energy: -616.137455 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.137455 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.137455 (E_RNA) where: Base-Base interactions energy: -406.648 where: short stacking energy: -172.892 Base-Backbone interact. energy: -0.181 local terms energy: -209.308668 where: bonds (distance) C4'-P energy: -39.508 bonds (distance) P-C4' energy: -43.210 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -27.625 tors. eta vs tors. theta energy: -50.959 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: 7 ===================================== Write number: 241 Temperature: 1.200000 Total energy: -487.859492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.859492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.859492 (E_RNA) where: Base-Base interactions energy: -313.356 where: short stacking energy: -140.451 Base-Backbone interact. energy: -0.605 local terms energy: -173.898986 where: bonds (distance) C4'-P energy: -33.350 bonds (distance) P-C4' energy: -44.744 flat angles C4'-P-C4' energy: -35.378 flat angles P-C4'-P energy: -26.131 tors. eta vs tors. theta energy: -34.295 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: 8, replica: 5 ===================================== Write number: 241 Temperature: 1.250000 Total energy: -393.355054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -393.355054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -393.355054 (E_RNA) where: Base-Base interactions energy: -233.233 where: short stacking energy: -114.040 Base-Backbone interact. energy: -0.420 local terms energy: -159.702219 where: bonds (distance) C4'-P energy: -37.596 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -28.514 flat angles P-C4'-P energy: -23.416 tors. eta vs tors. theta energy: -23.518 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: 2 ===================================== Write number: 241 Temperature: 1.300000 Total energy: -331.885737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -331.885737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -331.885737 (E_RNA) where: Base-Base interactions energy: -201.233 where: short stacking energy: -95.249 Base-Backbone interact. energy: -0.030 local terms energy: -130.622428 where: bonds (distance) C4'-P energy: -38.144 bonds (distance) P-C4' energy: -46.846 flat angles C4'-P-C4' energy: -29.558 flat angles P-C4'-P energy: -12.687 tors. eta vs tors. theta energy: -3.386 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: 241 Temperature: 1.350000 Total energy: -205.175803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.175803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.175803 (E_RNA) where: Base-Base interactions energy: -77.452 where: short stacking energy: -39.936 Base-Backbone interact. energy: 1.041 local terms energy: -128.764531 where: bonds (distance) C4'-P energy: -34.135 bonds (distance) P-C4' energy: -46.896 flat angles C4'-P-C4' energy: -37.938 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: 16.703 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: 10 ===================================== Write number: 242 Temperature: 0.900000 Total energy: -766.349885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.349885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.349885 (E_RNA) where: Base-Base interactions energy: -516.209 where: short stacking energy: -226.709 Base-Backbone interact. energy: -1.136 local terms energy: -249.004520 where: bonds (distance) C4'-P energy: -40.696 bonds (distance) P-C4' energy: -44.998 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -38.857 tors. eta vs tors. theta energy: -70.320 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 242 Temperature: 0.950000 Total energy: -743.985403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.985403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.985403 (E_RNA) where: Base-Base interactions energy: -506.625 where: short stacking energy: -218.547 Base-Backbone interact. energy: -1.022 local terms energy: -236.338282 where: bonds (distance) C4'-P energy: -40.939 bonds (distance) P-C4' energy: -47.234 flat angles C4'-P-C4' energy: -48.686 flat angles P-C4'-P energy: -33.926 tors. eta vs tors. theta energy: -65.554 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: 3, replica: 3 ===================================== Write number: 242 Temperature: 1.000000 Total energy: -722.201630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.201630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.201630 (E_RNA) where: Base-Base interactions energy: -494.704 where: short stacking energy: -204.955 Base-Backbone interact. energy: -0.605 local terms energy: -226.892400 where: bonds (distance) C4'-P energy: -44.341 bonds (distance) P-C4' energy: -43.429 flat angles C4'-P-C4' energy: -45.978 flat angles P-C4'-P energy: -34.348 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: 4, replica: 9 ===================================== Write number: 242 Temperature: 1.050000 Total energy: -628.297691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.297691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.297691 (E_RNA) where: Base-Base interactions energy: -414.288 where: short stacking energy: -201.629 Base-Backbone interact. energy: -0.388 local terms energy: -213.621735 where: bonds (distance) C4'-P energy: -39.380 bonds (distance) P-C4' energy: -39.241 flat angles C4'-P-C4' energy: -49.256 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -53.776 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: 5, replica: 6 ===================================== Write number: 242 Temperature: 1.100000 Total energy: -637.333987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.333987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.333987 (E_RNA) where: Base-Base interactions energy: -435.515 where: short stacking energy: -196.774 Base-Backbone interact. energy: -0.684 local terms energy: -201.134655 where: bonds (distance) C4'-P energy: -34.460 bonds (distance) P-C4' energy: -38.903 flat angles C4'-P-C4' energy: -43.523 flat angles P-C4'-P energy: -32.683 tors. eta vs tors. theta energy: -51.566 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: 242 Temperature: 1.150000 Total energy: -613.397291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.397291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.397291 (E_RNA) where: Base-Base interactions energy: -406.554 where: short stacking energy: -177.379 Base-Backbone interact. energy: -1.312 local terms energy: -205.530866 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -46.790 flat angles C4'-P-C4' energy: -37.733 flat angles P-C4'-P energy: -32.522 tors. eta vs tors. theta energy: -45.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 242 Temperature: 1.200000 Total energy: -452.897002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.897002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.897002 (E_RNA) where: Base-Base interactions energy: -292.296 where: short stacking energy: -138.529 Base-Backbone interact. energy: 0.088 local terms energy: -160.688410 where: bonds (distance) C4'-P energy: -38.951 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -43.187 flat angles P-C4'-P energy: -19.671 tors. eta vs tors. theta energy: -29.208 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: 5 ===================================== Write number: 242 Temperature: 1.250000 Total energy: -394.809663 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.809663 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.809663 (E_RNA) where: Base-Base interactions energy: -214.695 where: short stacking energy: -107.226 Base-Backbone interact. energy: -0.270 local terms energy: -179.844529 where: bonds (distance) C4'-P energy: -44.826 bonds (distance) P-C4' energy: -42.003 flat angles C4'-P-C4' energy: -42.791 flat angles P-C4'-P energy: -30.340 tors. eta vs tors. theta energy: -19.885 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: 242 Temperature: 1.300000 Total energy: -205.899655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.899655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.899655 (E_RNA) where: Base-Base interactions energy: -67.173 where: short stacking energy: -48.912 Base-Backbone interact. energy: -1.214 local terms energy: -137.512766 where: bonds (distance) C4'-P energy: -35.204 bonds (distance) P-C4' energy: -39.060 flat angles C4'-P-C4' energy: -41.603 flat angles P-C4'-P energy: -22.772 tors. eta vs tors. theta energy: 1.126 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: 2 ===================================== Write number: 242 Temperature: 1.350000 Total energy: -289.175088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.175088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.175088 (E_RNA) where: Base-Base interactions energy: -159.966 where: short stacking energy: -82.984 Base-Backbone interact. energy: -0.284 local terms energy: -128.924619 where: bonds (distance) C4'-P energy: -21.677 bonds (distance) P-C4' energy: -39.892 flat angles C4'-P-C4' energy: -35.758 flat angles P-C4'-P energy: -23.029 tors. eta vs tors. theta energy: -8.568 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: 1, replica: 10 ===================================== Write number: 243 Temperature: 0.900000 Total energy: -781.350736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.350736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.350736 (E_RNA) where: Base-Base interactions energy: -529.850 where: short stacking energy: -227.416 Base-Backbone interact. energy: -3.351 local terms energy: -248.150668 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -54.119 flat angles P-C4'-P energy: -35.519 tors. eta vs tors. theta energy: -65.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 243 Temperature: 0.950000 Total energy: -728.918833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.918833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.918833 (E_RNA) where: Base-Base interactions energy: -494.315 where: short stacking energy: -209.965 Base-Backbone interact. energy: -0.174 local terms energy: -234.429712 where: bonds (distance) C4'-P energy: -41.416 bonds (distance) P-C4' energy: -50.938 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -29.780 tors. eta vs tors. theta energy: -60.889 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: 3, replica: 3 ===================================== Write number: 243 Temperature: 1.000000 Total energy: -729.555432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.555432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.555432 (E_RNA) where: Base-Base interactions energy: -511.044 where: short stacking energy: -218.446 Base-Backbone interact. energy: -1.411 local terms energy: -217.100912 where: bonds (distance) C4'-P energy: -41.227 bonds (distance) P-C4' energy: -42.778 flat angles C4'-P-C4' energy: -39.879 flat angles P-C4'-P energy: -27.546 tors. eta vs tors. theta energy: -65.671 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: 4, replica: 6 ===================================== Write number: 243 Temperature: 1.050000 Total energy: -652.141584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.141584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.141584 (E_RNA) where: Base-Base interactions energy: -430.715 where: short stacking energy: -191.582 Base-Backbone interact. energy: -0.147 local terms energy: -221.279579 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -40.125 flat angles C4'-P-C4' energy: -51.466 flat angles P-C4'-P energy: -29.534 tors. eta vs tors. theta energy: -57.438 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: 243 Temperature: 1.100000 Total energy: -605.028373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.028373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.028373 (E_RNA) where: Base-Base interactions energy: -394.420 where: short stacking energy: -172.241 Base-Backbone interact. energy: -0.578 local terms energy: -210.030742 where: bonds (distance) C4'-P energy: -45.636 bonds (distance) P-C4' energy: -45.290 flat angles C4'-P-C4' energy: -41.610 flat angles P-C4'-P energy: -29.838 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: 6, replica: 4 ===================================== Write number: 243 Temperature: 1.150000 Total energy: -601.316797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.316797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.316797 (E_RNA) where: Base-Base interactions energy: -394.026 where: short stacking energy: -166.348 Base-Backbone interact. energy: 0.275 local terms energy: -207.565623 where: bonds (distance) C4'-P energy: -37.529 bonds (distance) P-C4' energy: -43.704 flat angles C4'-P-C4' energy: -43.724 flat angles P-C4'-P energy: -34.086 tors. eta vs tors. theta energy: -48.523 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: 7 ===================================== Write number: 243 Temperature: 1.200000 Total energy: -466.245940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.245940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.245940 (E_RNA) where: Base-Base interactions energy: -304.549 where: short stacking energy: -123.372 Base-Backbone interact. energy: -0.352 local terms energy: -161.344797 where: bonds (distance) C4'-P energy: -44.815 bonds (distance) P-C4' energy: -34.162 flat angles C4'-P-C4' energy: -43.947 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -13.191 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: 5 ===================================== Write number: 243 Temperature: 1.250000 Total energy: -398.899690 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.899690 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.899690 (E_RNA) where: Base-Base interactions energy: -237.523 where: short stacking energy: -102.137 Base-Backbone interact. energy: -0.975 local terms energy: -160.401019 where: bonds (distance) C4'-P energy: -40.178 bonds (distance) P-C4' energy: -45.276 flat angles C4'-P-C4' energy: -36.733 flat angles P-C4'-P energy: -23.424 tors. eta vs tors. theta energy: -14.790 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 243 Temperature: 1.300000 Total energy: -230.735351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -230.735351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -230.735351 (E_RNA) where: Base-Base interactions energy: -90.118 where: short stacking energy: -69.845 Base-Backbone interact. energy: 1.494 local terms energy: -142.111690 where: bonds (distance) C4'-P energy: -44.437 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -38.223 flat angles P-C4'-P energy: -27.710 tors. eta vs tors. theta energy: 2.245 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: 2 ===================================== Write number: 243 Temperature: 1.350000 Total energy: -251.829657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.829657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.829657 (E_RNA) where: Base-Base interactions energy: -122.212 where: short stacking energy: -62.496 Base-Backbone interact. energy: -1.228 local terms energy: -128.389880 where: bonds (distance) C4'-P energy: -38.097 bonds (distance) P-C4' energy: -39.750 flat angles C4'-P-C4' energy: -29.736 flat angles P-C4'-P energy: -24.088 tors. eta vs tors. theta energy: 3.282 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: 1, replica: 10 ===================================== Write number: 244 Temperature: 0.900000 Total energy: -764.948430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.948430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.948430 (E_RNA) where: Base-Base interactions energy: -522.035 where: short stacking energy: -230.515 Base-Backbone interact. energy: -0.691 local terms energy: -242.222718 where: bonds (distance) C4'-P energy: -44.843 bonds (distance) P-C4' energy: -45.655 flat angles C4'-P-C4' energy: -48.292 flat angles P-C4'-P energy: -34.425 tors. eta vs tors. theta energy: -69.008 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 244 Temperature: 0.950000 Total energy: -738.021811 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.021811 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.021811 (E_RNA) where: Base-Base interactions energy: -488.767 where: short stacking energy: -229.242 Base-Backbone interact. energy: -0.483 local terms energy: -248.772164 where: bonds (distance) C4'-P energy: -49.581 bonds (distance) P-C4' energy: -41.776 flat angles C4'-P-C4' energy: -53.306 flat angles P-C4'-P energy: -36.456 tors. eta vs tors. theta energy: -67.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 244 Temperature: 1.000000 Total energy: -732.360451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.360451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.360451 (E_RNA) where: Base-Base interactions energy: -500.488 where: short stacking energy: -209.853 Base-Backbone interact. energy: -0.564 local terms energy: -231.308970 where: bonds (distance) C4'-P energy: -43.774 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -54.254 flat angles P-C4'-P energy: -31.690 tors. eta vs tors. theta energy: -58.319 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: 4, replica: 6 ===================================== Write number: 244 Temperature: 1.050000 Total energy: -648.559739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.559739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.559739 (E_RNA) where: Base-Base interactions energy: -431.584 where: short stacking energy: -196.263 Base-Backbone interact. energy: -0.830 local terms energy: -216.145772 where: bonds (distance) C4'-P energy: -40.559 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -40.700 flat angles P-C4'-P energy: -35.870 tors. eta vs tors. theta energy: -55.367 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: 5, replica: 4 ===================================== Write number: 244 Temperature: 1.100000 Total energy: -579.812192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.812192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.812192 (E_RNA) where: Base-Base interactions energy: -384.458 where: short stacking energy: -165.875 Base-Backbone interact. energy: -1.496 local terms energy: -193.858528 where: bonds (distance) C4'-P energy: -34.155 bonds (distance) P-C4' energy: -46.255 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -44.867 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: 6, replica: 9 ===================================== Write number: 244 Temperature: 1.150000 Total energy: -591.534027 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.534027 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.534027 (E_RNA) where: Base-Base interactions energy: -381.822 where: short stacking energy: -171.974 Base-Backbone interact. energy: -0.165 local terms energy: -209.546952 where: bonds (distance) C4'-P energy: -42.805 bonds (distance) P-C4' energy: -42.574 flat angles C4'-P-C4' energy: -45.188 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -51.336 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 244 Temperature: 1.200000 Total energy: -485.236139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.236139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.236139 (E_RNA) where: Base-Base interactions energy: -316.140 where: short stacking energy: -165.164 Base-Backbone interact. energy: -0.855 local terms energy: -168.241313 where: bonds (distance) C4'-P energy: -32.844 bonds (distance) P-C4' energy: -39.119 flat angles C4'-P-C4' energy: -31.814 flat angles P-C4'-P energy: -29.670 tors. eta vs tors. theta energy: -34.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 244 Temperature: 1.250000 Total energy: -367.037688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.037688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.037688 (E_RNA) where: Base-Base interactions energy: -228.699 where: short stacking energy: -105.361 Base-Backbone interact. energy: 0.360 local terms energy: -138.698887 where: bonds (distance) C4'-P energy: -33.645 bonds (distance) P-C4' energy: -39.612 flat angles C4'-P-C4' energy: -25.445 flat angles P-C4'-P energy: -24.382 tors. eta vs tors. theta energy: -15.615 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: 2 ===================================== Write number: 244 Temperature: 1.300000 Total energy: -279.062796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.062796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.062796 (E_RNA) where: Base-Base interactions energy: -128.845 where: short stacking energy: -84.121 Base-Backbone interact. energy: 4.831 local terms energy: -155.049509 where: bonds (distance) C4'-P energy: -32.071 bonds (distance) P-C4' energy: -48.066 flat angles C4'-P-C4' energy: -47.002 flat angles P-C4'-P energy: -26.058 tors. eta vs tors. theta energy: -1.851 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: 10, replica: 1 ===================================== Write number: 244 Temperature: 1.350000 Total energy: -223.456403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.456403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.456403 (E_RNA) where: Base-Base interactions energy: -74.809 where: short stacking energy: -73.374 Base-Backbone interact. energy: 0.766 local terms energy: -149.412861 where: bonds (distance) C4'-P energy: -34.864 bonds (distance) P-C4' energy: -48.741 flat angles C4'-P-C4' energy: -33.292 flat angles P-C4'-P energy: -22.029 tors. eta vs tors. theta energy: -10.487 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: 10 ===================================== Write number: 245 Temperature: 0.900000 Total energy: -762.426130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.426130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.426130 (E_RNA) where: Base-Base interactions energy: -524.237 where: short stacking energy: -215.232 Base-Backbone interact. energy: -0.589 local terms energy: -237.600258 where: bonds (distance) C4'-P energy: -43.464 bonds (distance) P-C4' energy: -48.232 flat angles C4'-P-C4' energy: -51.525 flat angles P-C4'-P energy: -33.424 tors. eta vs tors. theta energy: -60.955 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: 245 Temperature: 0.950000 Total energy: -761.538716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.538716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.538716 (E_RNA) where: Base-Base interactions energy: -529.322 where: short stacking energy: -225.876 Base-Backbone interact. energy: -0.125 local terms energy: -232.092273 where: bonds (distance) C4'-P energy: -38.479 bonds (distance) P-C4' energy: -42.135 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -36.167 tors. eta vs tors. theta energy: -65.382 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: 3, replica: 8 ===================================== Write number: 245 Temperature: 1.000000 Total energy: -726.365169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.365169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.365169 (E_RNA) where: Base-Base interactions energy: -496.116 where: short stacking energy: -221.319 Base-Backbone interact. energy: -0.242 local terms energy: -230.007390 where: bonds (distance) C4'-P energy: -40.941 bonds (distance) P-C4' energy: -46.602 flat angles C4'-P-C4' energy: -51.601 flat angles P-C4'-P energy: -30.680 tors. eta vs tors. theta energy: -60.185 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: 245 Temperature: 1.050000 Total energy: -664.826059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.826059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.826059 (E_RNA) where: Base-Base interactions energy: -450.710 where: short stacking energy: -207.269 Base-Backbone interact. energy: 0.183 local terms energy: -214.298571 where: bonds (distance) C4'-P energy: -43.766 bonds (distance) P-C4' energy: -39.284 flat angles C4'-P-C4' energy: -46.970 flat angles P-C4'-P energy: -30.413 tors. eta vs tors. theta energy: -53.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 245 Temperature: 1.100000 Total energy: -577.069204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.069204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.069204 (E_RNA) where: Base-Base interactions energy: -378.098 where: short stacking energy: -178.758 Base-Backbone interact. energy: -0.244 local terms energy: -198.727385 where: bonds (distance) C4'-P energy: -41.863 bonds (distance) P-C4' energy: -36.686 flat angles C4'-P-C4' energy: -44.109 flat angles P-C4'-P energy: -31.530 tors. eta vs tors. theta energy: -44.539 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: 6, replica: 9 ===================================== Write number: 245 Temperature: 1.150000 Total energy: -586.128648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.128648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.128648 (E_RNA) where: Base-Base interactions energy: -392.589 where: short stacking energy: -168.731 Base-Backbone interact. energy: -2.095 local terms energy: -191.444470 where: bonds (distance) C4'-P energy: -37.686 bonds (distance) P-C4' energy: -38.197 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -31.602 tors. eta vs tors. theta energy: -36.817 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 245 Temperature: 1.200000 Total energy: -473.604274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.604274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.604274 (E_RNA) where: Base-Base interactions energy: -308.867 where: short stacking energy: -138.399 Base-Backbone interact. energy: 1.915 local terms energy: -166.652293 where: bonds (distance) C4'-P energy: -31.886 bonds (distance) P-C4' energy: -39.762 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -26.524 tors. eta vs tors. theta energy: -29.922 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: 8, replica: 5 ===================================== Write number: 245 Temperature: 1.250000 Total energy: -381.775031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.775031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.775031 (E_RNA) where: Base-Base interactions energy: -235.119 where: short stacking energy: -107.565 Base-Backbone interact. energy: 0.135 local terms energy: -146.790262 where: bonds (distance) C4'-P energy: -37.131 bonds (distance) P-C4' energy: -36.126 flat angles C4'-P-C4' energy: -42.190 flat angles P-C4'-P energy: -15.093 tors. eta vs tors. theta energy: -16.251 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: 2 ===================================== Write number: 245 Temperature: 1.300000 Total energy: -284.513059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.513059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.513059 (E_RNA) where: Base-Base interactions energy: -148.966 where: short stacking energy: -85.153 Base-Backbone interact. energy: -0.213 local terms energy: -135.334091 where: bonds (distance) C4'-P energy: -24.892 bonds (distance) P-C4' energy: -29.848 flat angles C4'-P-C4' energy: -35.807 flat angles P-C4'-P energy: -30.107 tors. eta vs tors. theta energy: -14.680 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: 1 ===================================== Write number: 245 Temperature: 1.350000 Total energy: -247.969026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.969026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.969026 (E_RNA) where: Base-Base interactions energy: -125.908 where: short stacking energy: -80.786 Base-Backbone interact. energy: 3.573 local terms energy: -125.634047 where: bonds (distance) C4'-P energy: -35.915 bonds (distance) P-C4' energy: -31.143 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -18.443 tors. eta vs tors. theta energy: -4.921 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 246 Temperature: 0.900000 Total energy: -782.075370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.075370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.075370 (E_RNA) where: Base-Base interactions energy: -538.808 where: short stacking energy: -235.933 Base-Backbone interact. energy: -0.327 local terms energy: -242.939851 where: bonds (distance) C4'-P energy: -42.146 bonds (distance) P-C4' energy: -52.917 flat angles C4'-P-C4' energy: -47.931 flat angles P-C4'-P energy: -36.306 tors. eta vs tors. theta energy: -63.640 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: 2, replica: 10 ===================================== Write number: 246 Temperature: 0.950000 Total energy: -763.373916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.373916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.373916 (E_RNA) where: Base-Base interactions energy: -524.712 where: short stacking energy: -219.892 Base-Backbone interact. energy: -1.124 local terms energy: -237.538507 where: bonds (distance) C4'-P energy: -42.246 bonds (distance) P-C4' energy: -46.321 flat angles C4'-P-C4' energy: -52.813 flat angles P-C4'-P energy: -30.331 tors. eta vs tors. theta energy: -65.827 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 246 Temperature: 1.000000 Total energy: -746.763171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.763171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.763171 (E_RNA) where: Base-Base interactions energy: -496.612 where: short stacking energy: -223.405 Base-Backbone interact. energy: 0.731 local terms energy: -250.882187 where: bonds (distance) C4'-P energy: -46.592 bonds (distance) P-C4' energy: -47.107 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -34.226 tors. eta vs tors. theta energy: -67.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 246 Temperature: 1.050000 Total energy: -665.377682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.377682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.377682 (E_RNA) where: Base-Base interactions energy: -429.985 where: short stacking energy: -202.812 Base-Backbone interact. energy: -0.698 local terms energy: -234.694746 where: bonds (distance) C4'-P energy: -38.704 bonds (distance) P-C4' energy: -49.830 flat angles C4'-P-C4' energy: -48.653 flat angles P-C4'-P energy: -32.428 tors. eta vs tors. theta energy: -65.079 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: 9 ===================================== Write number: 246 Temperature: 1.100000 Total energy: -627.499067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.499067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.499067 (E_RNA) where: Base-Base interactions energy: -414.631 where: short stacking energy: -185.426 Base-Backbone interact. energy: -1.037 local terms energy: -211.830891 where: bonds (distance) C4'-P energy: -43.918 bonds (distance) P-C4' energy: -43.526 flat angles C4'-P-C4' energy: -42.299 flat angles P-C4'-P energy: -30.063 tors. eta vs tors. theta energy: -52.025 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 246 Temperature: 1.150000 Total energy: -563.591287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.591287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.591287 (E_RNA) where: Base-Base interactions energy: -368.476 where: short stacking energy: -163.123 Base-Backbone interact. energy: -2.487 local terms energy: -192.628443 where: bonds (distance) C4'-P energy: -38.304 bonds (distance) P-C4' energy: -42.283 flat angles C4'-P-C4' energy: -50.357 flat angles P-C4'-P energy: -23.876 tors. eta vs tors. theta energy: -37.808 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: 7, replica: 7 ===================================== Write number: 246 Temperature: 1.200000 Total energy: -468.714974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.714974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.714974 (E_RNA) where: Base-Base interactions energy: -291.134 where: short stacking energy: -119.632 Base-Backbone interact. energy: -1.198 local terms energy: -176.382574 where: bonds (distance) C4'-P energy: -43.710 bonds (distance) P-C4' energy: -40.066 flat angles C4'-P-C4' energy: -44.368 flat angles P-C4'-P energy: -23.852 tors. eta vs tors. theta energy: -24.387 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: 5 ===================================== Write number: 246 Temperature: 1.250000 Total energy: -338.583392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.583392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.583392 (E_RNA) where: Base-Base interactions energy: -179.467 where: short stacking energy: -92.735 Base-Backbone interact. energy: 2.013 local terms energy: -161.129424 where: bonds (distance) C4'-P energy: -42.800 bonds (distance) P-C4' energy: -48.836 flat angles C4'-P-C4' energy: -39.867 flat angles P-C4'-P energy: -10.966 tors. eta vs tors. theta energy: -18.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 246 Temperature: 1.300000 Total energy: -278.658067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.658067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.658067 (E_RNA) where: Base-Base interactions energy: -146.727 where: short stacking energy: -88.095 Base-Backbone interact. energy: -1.473 local terms energy: -130.457842 where: bonds (distance) C4'-P energy: -31.721 bonds (distance) P-C4' energy: -41.222 flat angles C4'-P-C4' energy: -32.235 flat angles P-C4'-P energy: -24.685 tors. eta vs tors. theta energy: -0.594 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 246 Temperature: 1.350000 Total energy: -243.321137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.321137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.321137 (E_RNA) where: Base-Base interactions energy: -122.797 where: short stacking energy: -80.497 Base-Backbone interact. energy: 1.807 local terms energy: -122.330853 where: bonds (distance) C4'-P energy: -24.597 bonds (distance) P-C4' energy: -33.832 flat angles C4'-P-C4' energy: -34.476 flat angles P-C4'-P energy: -20.165 tors. eta vs tors. theta energy: -9.260 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: 3 ===================================== Write number: 247 Temperature: 0.900000 Total energy: -786.905073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.905073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.905073 (E_RNA) where: Base-Base interactions energy: -534.261 where: short stacking energy: -233.691 Base-Backbone interact. energy: -1.043 local terms energy: -251.600814 where: bonds (distance) C4'-P energy: -49.434 bonds (distance) P-C4' energy: -47.581 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -32.944 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: 2, replica: 10 ===================================== Write number: 247 Temperature: 0.950000 Total energy: -744.107492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.107492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.107492 (E_RNA) where: Base-Base interactions energy: -514.516 where: short stacking energy: -209.215 Base-Backbone interact. energy: -1.263 local terms energy: -228.329071 where: bonds (distance) C4'-P energy: -46.141 bonds (distance) P-C4' energy: -37.382 flat angles C4'-P-C4' energy: -48.224 flat angles P-C4'-P energy: -34.664 tors. eta vs tors. theta energy: -61.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 247 Temperature: 1.000000 Total energy: -715.237485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.237485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.237485 (E_RNA) where: Base-Base interactions energy: -486.205 where: short stacking energy: -216.075 Base-Backbone interact. energy: 0.878 local terms energy: -229.910520 where: bonds (distance) C4'-P energy: -45.329 bonds (distance) P-C4' energy: -36.966 flat angles C4'-P-C4' energy: -51.615 flat angles P-C4'-P energy: -32.303 tors. eta vs tors. theta energy: -63.698 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: 6 ===================================== Write number: 247 Temperature: 1.050000 Total energy: -654.893664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.893664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.893664 (E_RNA) where: Base-Base interactions energy: -435.098 where: short stacking energy: -194.325 Base-Backbone interact. energy: -0.511 local terms energy: -219.284779 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -36.559 flat angles C4'-P-C4' energy: -48.408 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -56.351 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: 5, replica: 9 ===================================== Write number: 247 Temperature: 1.100000 Total energy: -608.433225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.433225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.433225 (E_RNA) where: Base-Base interactions energy: -403.416 where: short stacking energy: -174.486 Base-Backbone interact. energy: -0.462 local terms energy: -204.555282 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -32.461 flat angles C4'-P-C4' energy: -48.050 flat angles P-C4'-P energy: -33.839 tors. eta vs tors. theta energy: -47.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 247 Temperature: 1.150000 Total energy: -580.387918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.387918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.387918 (E_RNA) where: Base-Base interactions energy: -367.626 where: short stacking energy: -167.377 Base-Backbone interact. energy: -1.259 local terms energy: -211.502207 where: bonds (distance) C4'-P energy: -35.417 bonds (distance) P-C4' energy: -49.067 flat angles C4'-P-C4' energy: -51.062 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -47.327 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: 7 ===================================== Write number: 247 Temperature: 1.200000 Total energy: -455.732899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -455.732899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -455.732899 (E_RNA) where: Base-Base interactions energy: -289.877 where: short stacking energy: -119.919 Base-Backbone interact. energy: -0.726 local terms energy: -165.129309 where: bonds (distance) C4'-P energy: -41.119 bonds (distance) P-C4' energy: -39.860 flat angles C4'-P-C4' energy: -40.608 flat angles P-C4'-P energy: -21.105 tors. eta vs tors. theta energy: -22.437 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: 8, replica: 2 ===================================== Write number: 247 Temperature: 1.250000 Total energy: -323.291767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.291767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.291767 (E_RNA) where: Base-Base interactions energy: -163.386 where: short stacking energy: -96.247 Base-Backbone interact. energy: 0.878 local terms energy: -160.783420 where: bonds (distance) C4'-P energy: -37.429 bonds (distance) P-C4' energy: -43.903 flat angles C4'-P-C4' energy: -44.265 flat angles P-C4'-P energy: -24.813 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: 247 Temperature: 1.300000 Total energy: -320.381329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.381329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.381329 (E_RNA) where: Base-Base interactions energy: -182.633 where: short stacking energy: -99.281 Base-Backbone interact. energy: 0.723 local terms energy: -138.471927 where: bonds (distance) C4'-P energy: -40.758 bonds (distance) P-C4' energy: -44.981 flat angles C4'-P-C4' energy: -22.847 flat angles P-C4'-P energy: -28.710 tors. eta vs tors. theta energy: -1.176 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: 10, replica: 1 ===================================== Write number: 247 Temperature: 1.350000 Total energy: -246.970870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.970870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.970870 (E_RNA) where: Base-Base interactions energy: -117.091 where: short stacking energy: -81.602 Base-Backbone interact. energy: -0.892 local terms energy: -128.987325 where: bonds (distance) C4'-P energy: -38.678 bonds (distance) P-C4' energy: -43.294 flat angles C4'-P-C4' energy: -32.590 flat angles P-C4'-P energy: -17.239 tors. eta vs tors. theta energy: 2.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 248 Temperature: 0.900000 Total energy: -770.147641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.147641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.147641 (E_RNA) where: Base-Base interactions energy: -522.005 where: short stacking energy: -235.628 Base-Backbone interact. energy: -2.039 local terms energy: -246.103385 where: bonds (distance) C4'-P energy: -45.218 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -52.300 flat angles P-C4'-P energy: -37.636 tors. eta vs tors. theta energy: -68.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 248 Temperature: 0.950000 Total energy: -747.922466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.922466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.922466 (E_RNA) where: Base-Base interactions energy: -509.203 where: short stacking energy: -215.227 Base-Backbone interact. energy: -1.640 local terms energy: -237.079525 where: bonds (distance) C4'-P energy: -43.057 bonds (distance) P-C4' energy: -43.508 flat angles C4'-P-C4' energy: -52.311 flat angles P-C4'-P energy: -35.983 tors. eta vs tors. theta energy: -62.220 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: 3, replica: 8 ===================================== Write number: 248 Temperature: 1.000000 Total energy: -744.801449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.801449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.801449 (E_RNA) where: Base-Base interactions energy: -500.285 where: short stacking energy: -225.564 Base-Backbone interact. energy: -0.327 local terms energy: -244.189539 where: bonds (distance) C4'-P energy: -45.626 bonds (distance) P-C4' energy: -43.007 flat angles C4'-P-C4' energy: -47.269 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -72.249 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: 6 ===================================== Write number: 248 Temperature: 1.050000 Total energy: -690.673310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.673310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.673310 (E_RNA) where: Base-Base interactions energy: -468.614 where: short stacking energy: -196.436 Base-Backbone interact. energy: 0.069 local terms energy: -222.128527 where: bonds (distance) C4'-P energy: -43.154 bonds (distance) P-C4' energy: -36.669 flat angles C4'-P-C4' energy: -46.473 flat angles P-C4'-P energy: -32.861 tors. eta vs tors. theta energy: -62.971 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: 9 ===================================== Write number: 248 Temperature: 1.100000 Total energy: -634.030339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.030339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.030339 (E_RNA) where: Base-Base interactions energy: -418.399 where: short stacking energy: -187.838 Base-Backbone interact. energy: 3.856 local terms energy: -219.486877 where: bonds (distance) C4'-P energy: -38.628 bonds (distance) P-C4' energy: -45.328 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -35.772 tors. eta vs tors. theta energy: -51.838 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: 6, replica: 4 ===================================== Write number: 248 Temperature: 1.150000 Total energy: -582.391395 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.391395 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.391395 (E_RNA) where: Base-Base interactions energy: -392.537 where: short stacking energy: -173.128 Base-Backbone interact. energy: 3.462 local terms energy: -193.316338 where: bonds (distance) C4'-P energy: -31.530 bonds (distance) P-C4' energy: -42.327 flat angles C4'-P-C4' energy: -45.288 flat angles P-C4'-P energy: -33.053 tors. eta vs tors. theta energy: -41.118 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 248 Temperature: 1.200000 Total energy: -453.876151 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.876151 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.876151 (E_RNA) where: Base-Base interactions energy: -285.096 where: short stacking energy: -131.457 Base-Backbone interact. energy: -0.174 local terms energy: -168.605942 where: bonds (distance) C4'-P energy: -46.395 bonds (distance) P-C4' energy: -38.449 flat angles C4'-P-C4' energy: -41.495 flat angles P-C4'-P energy: -15.578 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: 2 ===================================== Write number: 248 Temperature: 1.250000 Total energy: -296.587719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -296.587719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -296.587719 (E_RNA) where: Base-Base interactions energy: -146.682 where: short stacking energy: -76.716 Base-Backbone interact. energy: 0.444 local terms energy: -150.349348 where: bonds (distance) C4'-P energy: -33.322 bonds (distance) P-C4' energy: -44.530 flat angles C4'-P-C4' energy: -41.702 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -6.113 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 248 Temperature: 1.300000 Total energy: -297.491967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.491967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.491967 (E_RNA) where: Base-Base interactions energy: -154.910 where: short stacking energy: -78.405 Base-Backbone interact. energy: -0.798 local terms energy: -141.784691 where: bonds (distance) C4'-P energy: -38.635 bonds (distance) P-C4' energy: -42.826 flat angles C4'-P-C4' energy: -29.232 flat angles P-C4'-P energy: -24.510 tors. eta vs tors. theta energy: -6.581 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: 5 ===================================== Write number: 248 Temperature: 1.350000 Total energy: -304.526418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.526418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.526418 (E_RNA) where: Base-Base interactions energy: -152.929 where: short stacking energy: -81.306 Base-Backbone interact. energy: 0.901 local terms energy: -152.498805 where: bonds (distance) C4'-P energy: -39.941 bonds (distance) P-C4' energy: -46.156 flat angles C4'-P-C4' energy: -39.320 flat angles P-C4'-P energy: -20.893 tors. eta vs tors. theta energy: -6.190 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: 249 Temperature: 0.900000 Total energy: -792.240341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.240341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.240341 (E_RNA) where: Base-Base interactions energy: -539.554 where: short stacking energy: -245.967 Base-Backbone interact. energy: -1.433 local terms energy: -251.252903 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -54.509 flat angles P-C4'-P energy: -36.061 tors. eta vs tors. theta energy: -75.804 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: 2, replica: 8 ===================================== Write number: 249 Temperature: 0.950000 Total energy: -758.638444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.638444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.638444 (E_RNA) where: Base-Base interactions energy: -513.347 where: short stacking energy: -233.752 Base-Backbone interact. energy: -0.127 local terms energy: -245.165203 where: bonds (distance) C4'-P energy: -46.377 bonds (distance) P-C4' energy: -41.012 flat angles C4'-P-C4' energy: -54.673 flat angles P-C4'-P energy: -32.646 tors. eta vs tors. theta energy: -70.458 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: 10 ===================================== Write number: 249 Temperature: 1.000000 Total energy: -722.205826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.205826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.205826 (E_RNA) where: Base-Base interactions energy: -494.890 where: short stacking energy: -221.320 Base-Backbone interact. energy: -0.708 local terms energy: -226.607932 where: bonds (distance) C4'-P energy: -33.611 bonds (distance) P-C4' energy: -40.881 flat angles C4'-P-C4' energy: -49.764 flat angles P-C4'-P energy: -35.612 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: 4, replica: 6 ===================================== Write number: 249 Temperature: 1.050000 Total energy: -694.225367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.225367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.225367 (E_RNA) where: Base-Base interactions energy: -459.248 where: short stacking energy: -203.434 Base-Backbone interact. energy: -0.162 local terms energy: -234.815032 where: bonds (distance) C4'-P energy: -43.218 bonds (distance) P-C4' energy: -41.463 flat angles C4'-P-C4' energy: -52.473 flat angles P-C4'-P energy: -32.724 tors. eta vs tors. theta energy: -64.937 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: 5, replica: 9 ===================================== Write number: 249 Temperature: 1.100000 Total energy: -648.395456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.395456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.395456 (E_RNA) where: Base-Base interactions energy: -446.625 where: short stacking energy: -192.529 Base-Backbone interact. energy: -0.964 local terms energy: -200.806087 where: bonds (distance) C4'-P energy: -38.026 bonds (distance) P-C4' energy: -41.594 flat angles C4'-P-C4' energy: -44.746 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -52.965 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: 4 ===================================== Write number: 249 Temperature: 1.150000 Total energy: -589.568745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.568745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.568745 (E_RNA) where: Base-Base interactions energy: -390.473 where: short stacking energy: -175.047 Base-Backbone interact. energy: -1.298 local terms energy: -197.797326 where: bonds (distance) C4'-P energy: -38.361 bonds (distance) P-C4' energy: -47.484 flat angles C4'-P-C4' energy: -37.950 flat angles P-C4'-P energy: -27.687 tors. eta vs tors. theta energy: -46.315 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: 7, replica: 7 ===================================== Write number: 249 Temperature: 1.200000 Total energy: -469.008296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.008296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.008296 (E_RNA) where: Base-Base interactions energy: -314.323 where: short stacking energy: -140.192 Base-Backbone interact. energy: -0.631 local terms energy: -154.054182 where: bonds (distance) C4'-P energy: -30.808 bonds (distance) P-C4' energy: -33.950 flat angles C4'-P-C4' energy: -30.415 flat angles P-C4'-P energy: -29.567 tors. eta vs tors. theta energy: -29.314 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: 8, replica: 1 ===================================== Write number: 249 Temperature: 1.250000 Total energy: -329.039822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.039822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.039822 (E_RNA) where: Base-Base interactions energy: -183.202 where: short stacking energy: -92.578 Base-Backbone interact. energy: -1.129 local terms energy: -144.708459 where: bonds (distance) C4'-P energy: -29.668 bonds (distance) P-C4' energy: -39.905 flat angles C4'-P-C4' energy: -35.548 flat angles P-C4'-P energy: -30.077 tors. eta vs tors. theta energy: -9.510 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: 9, replica: 2 ===================================== Write number: 249 Temperature: 1.300000 Total energy: -294.672158 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.672158 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.672158 (E_RNA) where: Base-Base interactions energy: -148.783 where: short stacking energy: -98.535 Base-Backbone interact. energy: -1.286 local terms energy: -144.603042 where: bonds (distance) C4'-P energy: -34.659 bonds (distance) P-C4' energy: -33.476 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -24.414 tors. eta vs tors. theta energy: -14.472 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: 10, replica: 5 ===================================== Write number: 249 Temperature: 1.350000 Total energy: -284.972953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.972953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.972953 (E_RNA) where: Base-Base interactions energy: -146.216 where: short stacking energy: -82.845 Base-Backbone interact. energy: -0.910 local terms energy: -137.846511 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -32.433 flat angles C4'-P-C4' energy: -38.509 flat angles P-C4'-P energy: -25.640 tors. eta vs tors. theta energy: -1.842 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: 1, replica: 3 ===================================== Write number: 250 Temperature: 0.900000 Total energy: -795.577981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.577981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.577981 (E_RNA) where: Base-Base interactions energy: -541.554 where: short stacking energy: -237.258 Base-Backbone interact. energy: -1.813 local terms energy: -252.210241 where: bonds (distance) C4'-P energy: -51.035 bonds (distance) P-C4' energy: -50.765 flat angles C4'-P-C4' energy: -50.821 flat angles P-C4'-P energy: -31.571 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: 2, replica: 8 ===================================== Write number: 250 Temperature: 0.950000 Total energy: -765.961768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.961768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.961768 (E_RNA) where: Base-Base interactions energy: -506.200 where: short stacking energy: -222.617 Base-Backbone interact. energy: -0.012 local terms energy: -259.750278 where: bonds (distance) C4'-P energy: -47.602 bonds (distance) P-C4' energy: -49.631 flat angles C4'-P-C4' energy: -48.444 flat angles P-C4'-P energy: -37.943 tors. eta vs tors. theta energy: -76.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 250 Temperature: 1.000000 Total energy: -735.337446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.337446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.337446 (E_RNA) where: Base-Base interactions energy: -512.005 where: short stacking energy: -216.792 Base-Backbone interact. energy: -1.207 local terms energy: -222.124861 where: bonds (distance) C4'-P energy: -43.823 bonds (distance) P-C4' energy: -42.041 flat angles C4'-P-C4' energy: -41.187 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -71.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 250 Temperature: 1.050000 Total energy: -694.492623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.492623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.492623 (E_RNA) where: Base-Base interactions energy: -468.022 where: short stacking energy: -217.674 Base-Backbone interact. energy: -1.164 local terms energy: -225.306477 where: bonds (distance) C4'-P energy: -43.327 bonds (distance) P-C4' energy: -36.414 flat angles C4'-P-C4' energy: -52.894 flat angles P-C4'-P energy: -28.150 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: 5, replica: 9 ===================================== Write number: 250 Temperature: 1.100000 Total energy: -635.194500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.194500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.194500 (E_RNA) where: Base-Base interactions energy: -418.705 where: short stacking energy: -186.276 Base-Backbone interact. energy: -1.759 local terms energy: -214.729917 where: bonds (distance) C4'-P energy: -36.400 bonds (distance) P-C4' energy: -51.146 flat angles C4'-P-C4' energy: -45.891 flat angles P-C4'-P energy: -35.102 tors. eta vs tors. theta energy: -46.191 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: 4 ===================================== Write number: 250 Temperature: 1.150000 Total energy: -556.493180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.493180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.493180 (E_RNA) where: Base-Base interactions energy: -372.984 where: short stacking energy: -170.100 Base-Backbone interact. energy: -0.769 local terms energy: -182.740012 where: bonds (distance) C4'-P energy: -39.945 bonds (distance) P-C4' energy: -36.432 flat angles C4'-P-C4' energy: -43.618 flat angles P-C4'-P energy: -23.779 tors. eta vs tors. theta energy: -38.966 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: 7, replica: 7 ===================================== Write number: 250 Temperature: 1.200000 Total energy: -466.266484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.266484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.266484 (E_RNA) where: Base-Base interactions energy: -312.228 where: short stacking energy: -138.928 Base-Backbone interact. energy: -0.327 local terms energy: -153.711673 where: bonds (distance) C4'-P energy: -36.187 bonds (distance) P-C4' energy: -39.245 flat angles C4'-P-C4' energy: -29.999 flat angles P-C4'-P energy: -22.714 tors. eta vs tors. theta energy: -25.567 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: 250 Temperature: 1.250000 Total energy: -351.769485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.769485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.769485 (E_RNA) where: Base-Base interactions energy: -188.264 where: short stacking energy: -94.614 Base-Backbone interact. energy: -0.573 local terms energy: -162.932679 where: bonds (distance) C4'-P energy: -35.341 bonds (distance) P-C4' energy: -43.628 flat angles C4'-P-C4' energy: -36.942 flat angles P-C4'-P energy: -34.127 tors. eta vs tors. theta energy: -12.894 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: 9, replica: 2 ===================================== Write number: 250 Temperature: 1.300000 Total energy: -290.987856 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.987856 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.987856 (E_RNA) where: Base-Base interactions energy: -143.183 where: short stacking energy: -88.571 Base-Backbone interact. energy: -3.054 local terms energy: -144.750464 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -45.487 flat angles C4'-P-C4' energy: -41.497 flat angles P-C4'-P energy: -23.729 tors. eta vs tors. theta energy: 3.231 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 250 Temperature: 1.350000 Total energy: -248.292863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.292863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.292863 (E_RNA) where: Base-Base interactions energy: -128.780 where: short stacking energy: -63.440 Base-Backbone interact. energy: 4.530 local terms energy: -124.043287 where: bonds (distance) C4'-P energy: -36.977 bonds (distance) P-C4' energy: -36.643 flat angles C4'-P-C4' energy: -28.996 flat angles P-C4'-P energy: -26.830 tors. eta vs tors. theta energy: 5.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 251 Temperature: 0.900000 Total energy: -786.065486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.065486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.065486 (E_RNA) where: Base-Base interactions energy: -539.425 where: short stacking energy: -233.995 Base-Backbone interact. energy: -1.355 local terms energy: -245.285616 where: bonds (distance) C4'-P energy: -43.507 bonds (distance) P-C4' energy: -51.439 flat angles C4'-P-C4' energy: -50.257 flat angles P-C4'-P energy: -35.086 tors. eta vs tors. theta energy: -64.996 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: 8 ===================================== Write number: 251 Temperature: 0.950000 Total energy: -761.126474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.126474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.126474 (E_RNA) where: Base-Base interactions energy: -508.194 where: short stacking energy: -217.972 Base-Backbone interact. energy: -0.662 local terms energy: -252.269902 where: bonds (distance) C4'-P energy: -44.641 bonds (distance) P-C4' energy: -50.667 flat angles C4'-P-C4' energy: -46.672 flat angles P-C4'-P energy: -42.037 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: 3, replica: 10 ===================================== Write number: 251 Temperature: 1.000000 Total energy: -736.266079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.266079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.266079 (E_RNA) where: Base-Base interactions energy: -505.079 where: short stacking energy: -201.356 Base-Backbone interact. energy: -0.612 local terms energy: -230.574484 where: bonds (distance) C4'-P energy: -48.134 bonds (distance) P-C4' energy: -46.911 flat angles C4'-P-C4' energy: -44.574 flat angles P-C4'-P energy: -35.313 tors. eta vs tors. theta energy: -55.643 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: 9 ===================================== Write number: 251 Temperature: 1.050000 Total energy: -669.231111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.231111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.231111 (E_RNA) where: Base-Base interactions energy: -454.569 where: short stacking energy: -197.367 Base-Backbone interact. energy: 0.255 local terms energy: -214.916564 where: bonds (distance) C4'-P energy: -38.111 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -43.795 flat angles P-C4'-P energy: -35.713 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: 5, replica: 6 ===================================== Write number: 251 Temperature: 1.100000 Total energy: -671.916343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.916343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.916343 (E_RNA) where: Base-Base interactions energy: -458.854 where: short stacking energy: -195.864 Base-Backbone interact. energy: -0.250 local terms energy: -212.812573 where: bonds (distance) C4'-P energy: -34.472 bonds (distance) P-C4' energy: -40.122 flat angles C4'-P-C4' energy: -47.188 flat angles P-C4'-P energy: -33.018 tors. eta vs tors. theta energy: -58.012 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: 6, replica: 4 ===================================== Write number: 251 Temperature: 1.150000 Total energy: -559.378022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.378022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.378022 (E_RNA) where: Base-Base interactions energy: -364.232 where: short stacking energy: -185.297 Base-Backbone interact. energy: -0.736 local terms energy: -194.410509 where: bonds (distance) C4'-P energy: -40.038 bonds (distance) P-C4' energy: -42.332 flat angles C4'-P-C4' energy: -35.814 flat angles P-C4'-P energy: -26.169 tors. eta vs tors. theta energy: -50.058 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: 7, replica: 7 ===================================== Write number: 251 Temperature: 1.200000 Total energy: -500.198862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.198862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.198862 (E_RNA) where: Base-Base interactions energy: -323.526 where: short stacking energy: -142.373 Base-Backbone interact. energy: 0.599 local terms energy: -177.271887 where: bonds (distance) C4'-P energy: -34.202 bonds (distance) P-C4' energy: -36.100 flat angles C4'-P-C4' energy: -37.852 flat angles P-C4'-P energy: -33.905 tors. eta vs tors. theta energy: -35.212 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: 8, replica: 1 ===================================== Write number: 251 Temperature: 1.250000 Total energy: -320.896111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.896111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.896111 (E_RNA) where: Base-Base interactions energy: -175.913 where: short stacking energy: -93.190 Base-Backbone interact. energy: 3.440 local terms energy: -148.423234 where: bonds (distance) C4'-P energy: -35.648 bonds (distance) P-C4' energy: -43.090 flat angles C4'-P-C4' energy: -33.425 flat angles P-C4'-P energy: -24.006 tors. eta vs tors. theta energy: -12.254 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: 2 ===================================== Write number: 251 Temperature: 1.300000 Total energy: -294.831792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.831792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.831792 (E_RNA) where: Base-Base interactions energy: -160.784 where: short stacking energy: -107.676 Base-Backbone interact. energy: -1.213 local terms energy: -132.834050 where: bonds (distance) C4'-P energy: -30.952 bonds (distance) P-C4' energy: -30.466 flat angles C4'-P-C4' energy: -31.170 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -8.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 251 Temperature: 1.350000 Total energy: -258.104120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.104120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.104120 (E_RNA) where: Base-Base interactions energy: -135.226 where: short stacking energy: -80.164 Base-Backbone interact. energy: -1.950 local terms energy: -120.928574 where: bonds (distance) C4'-P energy: -35.995 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -12.449 tors. eta vs tors. theta energy: 7.596 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 252 Temperature: 0.900000 Total energy: -778.738363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.738363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.738363 (E_RNA) where: Base-Base interactions energy: -522.182 where: short stacking energy: -245.429 Base-Backbone interact. energy: -0.272 local terms energy: -256.284587 where: bonds (distance) C4'-P energy: -41.344 bonds (distance) P-C4' energy: -48.046 flat angles C4'-P-C4' energy: -53.482 flat angles P-C4'-P energy: -38.081 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: 3 ===================================== Write number: 252 Temperature: 0.950000 Total energy: -761.113749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.113749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.113749 (E_RNA) where: Base-Base interactions energy: -521.830 where: short stacking energy: -217.431 Base-Backbone interact. energy: -0.168 local terms energy: -239.115330 where: bonds (distance) C4'-P energy: -47.595 bonds (distance) P-C4' energy: -41.815 flat angles C4'-P-C4' energy: -44.283 flat angles P-C4'-P energy: -38.567 tors. eta vs tors. theta energy: -66.855 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: 10 ===================================== Write number: 252 Temperature: 1.000000 Total energy: -719.812098 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.812098 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.812098 (E_RNA) where: Base-Base interactions energy: -487.187 where: short stacking energy: -200.280 Base-Backbone interact. energy: -1.249 local terms energy: -231.376415 where: bonds (distance) C4'-P energy: -45.618 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -54.287 flat angles P-C4'-P energy: -31.391 tors. eta vs tors. theta energy: -57.746 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: 4, replica: 9 ===================================== Write number: 252 Temperature: 1.050000 Total energy: -657.883143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.883143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.883143 (E_RNA) where: Base-Base interactions energy: -450.597 where: short stacking energy: -185.938 Base-Backbone interact. energy: 0.651 local terms energy: -207.936727 where: bonds (distance) C4'-P energy: -41.376 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -44.088 flat angles P-C4'-P energy: -30.487 tors. eta vs tors. theta energy: -51.980 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: 6 ===================================== Write number: 252 Temperature: 1.100000 Total energy: -661.323938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.323938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.323938 (E_RNA) where: Base-Base interactions energy: -463.396 where: short stacking energy: -209.631 Base-Backbone interact. energy: -0.296 local terms energy: -197.632103 where: bonds (distance) C4'-P energy: -29.161 bonds (distance) P-C4' energy: -42.812 flat angles C4'-P-C4' energy: -43.143 flat angles P-C4'-P energy: -21.677 tors. eta vs tors. theta energy: -60.839 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: 6, replica: 4 ===================================== Write number: 252 Temperature: 1.150000 Total energy: -580.507028 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.507028 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.507028 (E_RNA) where: Base-Base interactions energy: -378.371 where: short stacking energy: -178.646 Base-Backbone interact. energy: -0.480 local terms energy: -201.656008 where: bonds (distance) C4'-P energy: -41.772 bonds (distance) P-C4' energy: -33.231 flat angles C4'-P-C4' energy: -43.801 flat angles P-C4'-P energy: -31.384 tors. eta vs tors. theta energy: -51.468 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: 7 ===================================== Write number: 252 Temperature: 1.200000 Total energy: -496.802659 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.802659 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.802659 (E_RNA) where: Base-Base interactions energy: -319.981 where: short stacking energy: -144.369 Base-Backbone interact. energy: -0.477 local terms energy: -176.345004 where: bonds (distance) C4'-P energy: -38.399 bonds (distance) P-C4' energy: -44.766 flat angles C4'-P-C4' energy: -39.251 flat angles P-C4'-P energy: -23.308 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: 8, replica: 1 ===================================== Write number: 252 Temperature: 1.250000 Total energy: -354.059036 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -354.059036 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -354.059036 (E_RNA) where: Base-Base interactions energy: -199.513 where: short stacking energy: -93.199 Base-Backbone interact. energy: 0.162 local terms energy: -154.708377 where: bonds (distance) C4'-P energy: -29.671 bonds (distance) P-C4' energy: -42.880 flat angles C4'-P-C4' energy: -34.809 flat angles P-C4'-P energy: -29.327 tors. eta vs tors. theta energy: -18.022 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: 9, replica: 5 ===================================== Write number: 252 Temperature: 1.300000 Total energy: -325.814701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.814701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.814701 (E_RNA) where: Base-Base interactions energy: -183.750 where: short stacking energy: -87.421 Base-Backbone interact. energy: 1.244 local terms energy: -143.309073 where: bonds (distance) C4'-P energy: -34.263 bonds (distance) P-C4' energy: -45.929 flat angles C4'-P-C4' energy: -32.222 flat angles P-C4'-P energy: -19.271 tors. eta vs tors. theta energy: -11.624 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: 10, replica: 2 ===================================== Write number: 252 Temperature: 1.350000 Total energy: -290.152183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.152183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.152183 (E_RNA) where: Base-Base interactions energy: -161.397 where: short stacking energy: -76.670 Base-Backbone interact. energy: -1.218 local terms energy: -127.537640 where: bonds (distance) C4'-P energy: -38.514 bonds (distance) P-C4' energy: -27.389 flat angles C4'-P-C4' energy: -26.048 flat angles P-C4'-P energy: -34.910 tors. eta vs tors. theta energy: -0.677 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: 8 ===================================== Write number: 253 Temperature: 0.900000 Total energy: -772.252276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.252276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.252276 (E_RNA) where: Base-Base interactions energy: -513.219 where: short stacking energy: -230.909 Base-Backbone interact. energy: -0.045 local terms energy: -258.988658 where: bonds (distance) C4'-P energy: -57.372 bonds (distance) P-C4' energy: -47.451 flat angles C4'-P-C4' energy: -50.115 flat angles P-C4'-P energy: -36.234 tors. eta vs tors. theta energy: -67.816 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: 2, replica: 3 ===================================== Write number: 253 Temperature: 0.950000 Total energy: -759.261035 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.261035 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.261035 (E_RNA) where: Base-Base interactions energy: -521.066 where: short stacking energy: -218.545 Base-Backbone interact. energy: 1.008 local terms energy: -239.203055 where: bonds (distance) C4'-P energy: -42.312 bonds (distance) P-C4' energy: -46.714 flat angles C4'-P-C4' energy: -46.685 flat angles P-C4'-P energy: -36.109 tors. eta vs tors. theta energy: -67.383 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: 3, replica: 10 ===================================== Write number: 253 Temperature: 1.000000 Total energy: -737.447651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.447651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.447651 (E_RNA) where: Base-Base interactions energy: -499.106 where: short stacking energy: -212.189 Base-Backbone interact. energy: -0.476 local terms energy: -237.865057 where: bonds (distance) C4'-P energy: -39.509 bonds (distance) P-C4' energy: -49.647 flat angles C4'-P-C4' energy: -48.630 flat angles P-C4'-P energy: -31.603 tors. eta vs tors. theta energy: -68.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 253 Temperature: 1.050000 Total energy: -672.549241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.549241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.549241 (E_RNA) where: Base-Base interactions energy: -450.919 where: short stacking energy: -205.171 Base-Backbone interact. energy: -0.788 local terms energy: -220.841668 where: bonds (distance) C4'-P energy: -35.684 bonds (distance) P-C4' energy: -39.099 flat angles C4'-P-C4' energy: -49.667 flat angles P-C4'-P energy: -35.709 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: 9 ===================================== Write number: 253 Temperature: 1.100000 Total energy: -595.027299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.027299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.027299 (E_RNA) where: Base-Base interactions energy: -392.582 where: short stacking energy: -176.858 Base-Backbone interact. energy: 1.735 local terms energy: -204.180431 where: bonds (distance) C4'-P energy: -40.610 bonds (distance) P-C4' energy: -46.922 flat angles C4'-P-C4' energy: -49.798 flat angles P-C4'-P energy: -22.521 tors. eta vs tors. theta energy: -44.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 253 Temperature: 1.150000 Total energy: -605.923456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.923456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.923456 (E_RNA) where: Base-Base interactions energy: -421.945 where: short stacking energy: -196.735 Base-Backbone interact. energy: 1.908 local terms energy: -185.886103 where: bonds (distance) C4'-P energy: -34.019 bonds (distance) P-C4' energy: -40.404 flat angles C4'-P-C4' energy: -37.097 flat angles P-C4'-P energy: -20.449 tors. eta vs tors. theta energy: -53.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 253 Temperature: 1.200000 Total energy: -490.974991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.974991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.974991 (E_RNA) where: Base-Base interactions energy: -323.038 where: short stacking energy: -155.411 Base-Backbone interact. energy: 3.608 local terms energy: -171.544952 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -37.108 flat angles P-C4'-P energy: -22.427 tors. eta vs tors. theta energy: -33.498 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: 8, replica: 5 ===================================== Write number: 253 Temperature: 1.250000 Total energy: -351.194097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -351.194097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -351.194097 (E_RNA) where: Base-Base interactions energy: -208.185 where: short stacking energy: -105.038 Base-Backbone interact. energy: 0.022 local terms energy: -143.031571 where: bonds (distance) C4'-P energy: -25.628 bonds (distance) P-C4' energy: -34.222 flat angles C4'-P-C4' energy: -37.604 flat angles P-C4'-P energy: -29.503 tors. eta vs tors. theta energy: -16.074 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: 1 ===================================== Write number: 253 Temperature: 1.300000 Total energy: -326.597702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.597702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.597702 (E_RNA) where: Base-Base interactions energy: -183.246 where: short stacking energy: -99.316 Base-Backbone interact. energy: -0.602 local terms energy: -142.749032 where: bonds (distance) C4'-P energy: -34.302 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -38.902 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -7.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 253 Temperature: 1.350000 Total energy: -261.800577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.800577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.800577 (E_RNA) where: Base-Base interactions energy: -155.294 where: short stacking energy: -70.382 Base-Backbone interact. energy: -1.056 local terms energy: -105.450466 where: bonds (distance) C4'-P energy: -31.808 bonds (distance) P-C4' energy: -19.393 flat angles C4'-P-C4' energy: -30.353 flat angles P-C4'-P energy: -17.439 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: 254 Temperature: 0.900000 Total energy: -774.787720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.787720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.787720 (E_RNA) where: Base-Base interactions energy: -519.757 where: short stacking energy: -229.578 Base-Backbone interact. energy: -0.350 local terms energy: -254.680757 where: bonds (distance) C4'-P energy: -46.690 bonds (distance) P-C4' energy: -46.387 flat angles C4'-P-C4' energy: -49.947 flat angles P-C4'-P energy: -38.616 tors. eta vs tors. theta energy: -73.040 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: 8 ===================================== Write number: 254 Temperature: 0.950000 Total energy: -755.159119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.159119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.159119 (E_RNA) where: Base-Base interactions energy: -501.158 where: short stacking energy: -233.064 Base-Backbone interact. energy: -1.204 local terms energy: -252.796725 where: bonds (distance) C4'-P energy: -50.219 bonds (distance) P-C4' energy: -42.803 flat angles C4'-P-C4' energy: -54.409 flat angles P-C4'-P energy: -34.421 tors. eta vs tors. theta energy: -70.945 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: 10 ===================================== Write number: 254 Temperature: 1.000000 Total energy: -733.869208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.869208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.869208 (E_RNA) where: Base-Base interactions energy: -504.429 where: short stacking energy: -203.731 Base-Backbone interact. energy: -1.573 local terms energy: -227.866872 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -45.206 flat angles P-C4'-P energy: -35.986 tors. eta vs tors. theta energy: -64.747 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: 4, replica: 6 ===================================== Write number: 254 Temperature: 1.050000 Total energy: -674.396892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.396892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.396892 (E_RNA) where: Base-Base interactions energy: -458.816 where: short stacking energy: -198.924 Base-Backbone interact. energy: 0.848 local terms energy: -216.429751 where: bonds (distance) C4'-P energy: -38.818 bonds (distance) P-C4' energy: -47.518 flat angles C4'-P-C4' energy: -44.163 flat angles P-C4'-P energy: -29.279 tors. eta vs tors. theta energy: -56.652 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: 254 Temperature: 1.100000 Total energy: -576.588749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -576.588749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -576.588749 (E_RNA) where: Base-Base interactions energy: -368.930 where: short stacking energy: -165.788 Base-Backbone interact. energy: -0.259 local terms energy: -207.400478 where: bonds (distance) C4'-P energy: -43.239 bonds (distance) P-C4' energy: -48.180 flat angles C4'-P-C4' energy: -42.331 flat angles P-C4'-P energy: -34.690 tors. eta vs tors. theta energy: -38.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 254 Temperature: 1.150000 Total energy: -578.315229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -578.315229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -578.315229 (E_RNA) where: Base-Base interactions energy: -376.583 where: short stacking energy: -164.812 Base-Backbone interact. energy: -0.578 local terms energy: -201.153328 where: bonds (distance) C4'-P energy: -35.913 bonds (distance) P-C4' energy: -44.993 flat angles C4'-P-C4' energy: -39.396 flat angles P-C4'-P energy: -35.407 tors. eta vs tors. theta energy: -45.445 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: 7, replica: 7 ===================================== Write number: 254 Temperature: 1.200000 Total energy: -497.302734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.302734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.302734 (E_RNA) where: Base-Base interactions energy: -325.271 where: short stacking energy: -147.437 Base-Backbone interact. energy: -0.785 local terms energy: -171.246738 where: bonds (distance) C4'-P energy: -40.535 bonds (distance) P-C4' energy: -30.272 flat angles C4'-P-C4' energy: -34.028 flat angles P-C4'-P energy: -28.663 tors. eta vs tors. theta energy: -37.748 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: 254 Temperature: 1.250000 Total energy: -367.410916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -367.410916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -367.410916 (E_RNA) where: Base-Base interactions energy: -218.214 where: short stacking energy: -116.490 Base-Backbone interact. energy: 0.820 local terms energy: -150.016241 where: bonds (distance) C4'-P energy: -31.302 bonds (distance) P-C4' energy: -40.652 flat angles C4'-P-C4' energy: -31.712 flat angles P-C4'-P energy: -24.753 tors. eta vs tors. theta energy: -21.597 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: 254 Temperature: 1.300000 Total energy: -311.265434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.265434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.265434 (E_RNA) where: Base-Base interactions energy: -169.775 where: short stacking energy: -89.678 Base-Backbone interact. energy: 0.742 local terms energy: -142.232496 where: bonds (distance) C4'-P energy: -33.214 bonds (distance) P-C4' energy: -48.102 flat angles C4'-P-C4' energy: -29.683 flat angles P-C4'-P energy: -25.244 tors. eta vs tors. theta energy: -5.990 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: 10, replica: 1 ===================================== Write number: 254 Temperature: 1.350000 Total energy: -249.996858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.996858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.996858 (E_RNA) where: Base-Base interactions energy: -116.700 where: short stacking energy: -66.504 Base-Backbone interact. energy: -1.211 local terms energy: -132.085982 where: bonds (distance) C4'-P energy: -37.956 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -21.800 tors. eta vs tors. theta energy: 1.863 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: 1, replica: 3 ===================================== Write number: 255 Temperature: 0.900000 Total energy: -778.515822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.515822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.515822 (E_RNA) where: Base-Base interactions energy: -533.001 where: short stacking energy: -234.918 Base-Backbone interact. energy: -0.466 local terms energy: -245.049142 where: bonds (distance) C4'-P energy: -42.523 bonds (distance) P-C4' energy: -49.274 flat angles C4'-P-C4' energy: -50.001 flat angles P-C4'-P energy: -32.281 tors. eta vs tors. theta energy: -70.970 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 255 Temperature: 0.950000 Total energy: -763.571684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.571684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.571684 (E_RNA) where: Base-Base interactions energy: -508.949 where: short stacking energy: -232.460 Base-Backbone interact. energy: 0.364 local terms energy: -254.986561 where: bonds (distance) C4'-P energy: -47.535 bonds (distance) P-C4' energy: -38.379 flat angles C4'-P-C4' energy: -49.877 flat angles P-C4'-P energy: -41.109 tors. eta vs tors. theta energy: -78.087 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: 3, replica: 10 ===================================== Write number: 255 Temperature: 1.000000 Total energy: -731.986963 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.986963 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.986963 (E_RNA) where: Base-Base interactions energy: -505.705 where: short stacking energy: -214.342 Base-Backbone interact. energy: -0.023 local terms energy: -226.259045 where: bonds (distance) C4'-P energy: -41.134 bonds (distance) P-C4' energy: -45.977 flat angles C4'-P-C4' energy: -53.128 flat angles P-C4'-P energy: -28.193 tors. eta vs tors. theta energy: -57.827 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: 4, replica: 6 ===================================== Write number: 255 Temperature: 1.050000 Total energy: -687.190011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.190011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.190011 (E_RNA) where: Base-Base interactions energy: -459.367 where: short stacking energy: -205.541 Base-Backbone interact. energy: -1.119 local terms energy: -226.704004 where: bonds (distance) C4'-P energy: -38.866 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -45.149 flat angles P-C4'-P energy: -29.270 tors. eta vs tors. theta energy: -64.776 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: 5, replica: 9 ===================================== Write number: 255 Temperature: 1.100000 Total energy: -588.713634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.713634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.713634 (E_RNA) where: Base-Base interactions energy: -393.195 where: short stacking energy: -168.296 Base-Backbone interact. energy: -0.316 local terms energy: -195.202017 where: bonds (distance) C4'-P energy: -39.650 bonds (distance) P-C4' energy: -38.503 flat angles C4'-P-C4' energy: -45.280 flat angles P-C4'-P energy: -25.865 tors. eta vs tors. theta energy: -45.905 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: 6, replica: 7 ===================================== Write number: 255 Temperature: 1.150000 Total energy: -517.574861 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.574861 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.574861 (E_RNA) where: Base-Base interactions energy: -331.553 where: short stacking energy: -182.131 Base-Backbone interact. energy: -1.961 local terms energy: -184.060997 where: bonds (distance) C4'-P energy: -34.281 bonds (distance) P-C4' energy: -38.842 flat angles C4'-P-C4' energy: -41.974 flat angles P-C4'-P energy: -23.642 tors. eta vs tors. theta energy: -45.323 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 255 Temperature: 1.200000 Total energy: -571.936917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.936917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.936917 (E_RNA) where: Base-Base interactions energy: -390.252 where: short stacking energy: -171.437 Base-Backbone interact. energy: 0.586 local terms energy: -182.271403 where: bonds (distance) C4'-P energy: -31.681 bonds (distance) P-C4' energy: -38.654 flat angles C4'-P-C4' energy: -41.820 flat angles P-C4'-P energy: -26.963 tors. eta vs tors. theta energy: -43.153 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: 8, replica: 5 ===================================== Write number: 255 Temperature: 1.250000 Total energy: -352.489753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.489753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.489753 (E_RNA) where: Base-Base interactions energy: -182.856 where: short stacking energy: -96.442 Base-Backbone interact. energy: 2.473 local terms energy: -172.107167 where: bonds (distance) C4'-P energy: -40.929 bonds (distance) P-C4' energy: -45.062 flat angles C4'-P-C4' energy: -46.744 flat angles P-C4'-P energy: -22.748 tors. eta vs tors. theta energy: -16.625 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: 9, replica: 2 ===================================== Write number: 255 Temperature: 1.300000 Total energy: -283.947970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.947970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.947970 (E_RNA) where: Base-Base interactions energy: -141.171 where: short stacking energy: -80.457 Base-Backbone interact. energy: -0.840 local terms energy: -141.936374 where: bonds (distance) C4'-P energy: -37.756 bonds (distance) P-C4' energy: -38.690 flat angles C4'-P-C4' energy: -38.727 flat angles P-C4'-P energy: -21.411 tors. eta vs tors. theta energy: -5.352 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: 1 ===================================== Write number: 255 Temperature: 1.350000 Total energy: -218.854983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.854983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.854983 (E_RNA) where: Base-Base interactions energy: -64.048 where: short stacking energy: -51.141 Base-Backbone interact. energy: -1.156 local terms energy: -153.651505 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -45.625 flat angles P-C4'-P energy: -27.419 tors. eta vs tors. theta energy: 5.315 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: 1, replica: 3 ===================================== Write number: 256 Temperature: 0.900000 Total energy: -772.237466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.237466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.237466 (E_RNA) where: Base-Base interactions energy: -526.302 where: short stacking energy: -222.825 Base-Backbone interact. energy: 0.110 local terms energy: -246.045308 where: bonds (distance) C4'-P energy: -46.436 bonds (distance) P-C4' energy: -53.648 flat angles C4'-P-C4' energy: -47.541 flat angles P-C4'-P energy: -28.734 tors. eta vs tors. theta energy: -69.686 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 256 Temperature: 0.950000 Total energy: -752.608779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.608779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.608779 (E_RNA) where: Base-Base interactions energy: -507.877 where: short stacking energy: -223.721 Base-Backbone interact. energy: -1.455 local terms energy: -243.276305 where: bonds (distance) C4'-P energy: -44.597 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -52.224 flat angles P-C4'-P energy: -38.783 tors. eta vs tors. theta energy: -62.905 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: 6 ===================================== Write number: 256 Temperature: 1.000000 Total energy: -694.120967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.120967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.120967 (E_RNA) where: Base-Base interactions energy: -460.551 where: short stacking energy: -205.827 Base-Backbone interact. energy: -1.763 local terms energy: -231.807404 where: bonds (distance) C4'-P energy: -49.782 bonds (distance) P-C4' energy: -49.029 flat angles C4'-P-C4' energy: -48.964 flat angles P-C4'-P energy: -29.715 tors. eta vs tors. theta energy: -54.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 256 Temperature: 1.050000 Total energy: -700.309738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.309738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.309738 (E_RNA) where: Base-Base interactions energy: -474.849 where: short stacking energy: -198.204 Base-Backbone interact. energy: -0.757 local terms energy: -224.704100 where: bonds (distance) C4'-P energy: -38.565 bonds (distance) P-C4' energy: -44.845 flat angles C4'-P-C4' energy: -47.190 flat angles P-C4'-P energy: -35.053 tors. eta vs tors. theta energy: -59.052 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: 5, replica: 9 ===================================== Write number: 256 Temperature: 1.100000 Total energy: -601.978155 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.978155 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.978155 (E_RNA) where: Base-Base interactions energy: -392.369 where: short stacking energy: -183.021 Base-Backbone interact. energy: 0.815 local terms energy: -210.424050 where: bonds (distance) C4'-P energy: -40.797 bonds (distance) P-C4' energy: -35.615 flat angles C4'-P-C4' energy: -46.731 flat angles P-C4'-P energy: -31.217 tors. eta vs tors. theta energy: -56.064 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: 7 ===================================== Write number: 256 Temperature: 1.150000 Total energy: -502.237338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.237338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.237338 (E_RNA) where: Base-Base interactions energy: -317.368 where: short stacking energy: -143.097 Base-Backbone interact. energy: -0.851 local terms energy: -184.018693 where: bonds (distance) C4'-P energy: -39.858 bonds (distance) P-C4' energy: -44.829 flat angles C4'-P-C4' energy: -33.112 flat angles P-C4'-P energy: -26.807 tors. eta vs tors. theta energy: -39.413 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: 256 Temperature: 1.200000 Total energy: -557.469982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.469982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.469982 (E_RNA) where: Base-Base interactions energy: -355.672 where: short stacking energy: -153.796 Base-Backbone interact. energy: 0.533 local terms energy: -202.330165 where: bonds (distance) C4'-P energy: -47.897 bonds (distance) P-C4' energy: -45.119 flat angles C4'-P-C4' energy: -42.381 flat angles P-C4'-P energy: -24.385 tors. eta vs tors. theta energy: -42.549 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: 256 Temperature: 1.250000 Total energy: -353.674566 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.674566 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.674566 (E_RNA) where: Base-Base interactions energy: -206.397 where: short stacking energy: -99.909 Base-Backbone interact. energy: 0.808 local terms energy: -148.085611 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -36.651 flat angles C4'-P-C4' energy: -38.659 flat angles P-C4'-P energy: -22.770 tors. eta vs tors. theta energy: -12.375 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: 9, replica: 2 ===================================== Write number: 256 Temperature: 1.300000 Total energy: -316.646814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -316.646814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -316.646814 (E_RNA) where: Base-Base interactions energy: -172.466 where: short stacking energy: -94.065 Base-Backbone interact. energy: -1.023 local terms energy: -143.157484 where: bonds (distance) C4'-P energy: -33.239 bonds (distance) P-C4' energy: -41.196 flat angles C4'-P-C4' energy: -36.600 flat angles P-C4'-P energy: -24.590 tors. eta vs tors. theta energy: -7.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 256 Temperature: 1.350000 Total energy: -205.935893 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.935893 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.935893 (E_RNA) where: Base-Base interactions energy: -74.862 where: short stacking energy: -65.192 Base-Backbone interact. energy: 1.673 local terms energy: -132.746492 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -45.680 flat angles C4'-P-C4' energy: -28.274 flat angles P-C4'-P energy: -16.830 tors. eta vs tors. theta energy: -3.612 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: 3 ===================================== Write number: 257 Temperature: 0.900000 Total energy: -773.643063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.643063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.643063 (E_RNA) where: Base-Base interactions energy: -524.710 where: short stacking energy: -236.225 Base-Backbone interact. energy: -1.597 local terms energy: -247.335601 where: bonds (distance) C4'-P energy: -44.873 bonds (distance) P-C4' energy: -50.108 flat angles C4'-P-C4' energy: -49.673 flat angles P-C4'-P energy: -30.793 tors. eta vs tors. theta energy: -71.888 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: 8 ===================================== Write number: 257 Temperature: 0.950000 Total energy: -746.416726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.416726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.416726 (E_RNA) where: Base-Base interactions energy: -508.267 where: short stacking energy: -226.872 Base-Backbone interact. energy: -0.439 local terms energy: -237.710783 where: bonds (distance) C4'-P energy: -44.617 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -55.158 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -65.387 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: 3, replica: 6 ===================================== Write number: 257 Temperature: 1.000000 Total energy: -714.893775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.893775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.893775 (E_RNA) where: Base-Base interactions energy: -495.335 where: short stacking energy: -219.901 Base-Backbone interact. energy: -0.174 local terms energy: -219.384682 where: bonds (distance) C4'-P energy: -33.356 bonds (distance) P-C4' energy: -34.917 flat angles C4'-P-C4' energy: -51.355 flat angles P-C4'-P energy: -28.640 tors. eta vs tors. theta energy: -71.117 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: 4, replica: 10 ===================================== Write number: 257 Temperature: 1.050000 Total energy: -706.838301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.838301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.838301 (E_RNA) where: Base-Base interactions energy: -486.183 where: short stacking energy: -211.408 Base-Backbone interact. energy: -0.573 local terms energy: -220.081481 where: bonds (distance) C4'-P energy: -45.600 bonds (distance) P-C4' energy: -41.923 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -21.309 tors. eta vs tors. theta energy: -62.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 257 Temperature: 1.100000 Total energy: -604.447169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.447169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.447169 (E_RNA) where: Base-Base interactions energy: -399.644 where: short stacking energy: -174.761 Base-Backbone interact. energy: 2.064 local terms energy: -206.867340 where: bonds (distance) C4'-P energy: -38.141 bonds (distance) P-C4' energy: -49.438 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -30.002 tors. eta vs tors. theta energy: -47.997 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: 4 ===================================== Write number: 257 Temperature: 1.150000 Total energy: -571.672358 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.672358 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.672358 (E_RNA) where: Base-Base interactions energy: -380.243 where: short stacking energy: -170.627 Base-Backbone interact. energy: 0.316 local terms energy: -191.745164 where: bonds (distance) C4'-P energy: -32.095 bonds (distance) P-C4' energy: -42.884 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -28.271 tors. eta vs tors. theta energy: -43.876 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: 7, replica: 7 ===================================== Write number: 257 Temperature: 1.200000 Total energy: -478.568222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.568222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.568222 (E_RNA) where: Base-Base interactions energy: -296.328 where: short stacking energy: -132.374 Base-Backbone interact. energy: 0.183 local terms energy: -182.423197 where: bonds (distance) C4'-P energy: -40.743 bonds (distance) P-C4' energy: -44.013 flat angles C4'-P-C4' energy: -45.096 flat angles P-C4'-P energy: -28.306 tors. eta vs tors. theta energy: -24.266 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 257 Temperature: 1.250000 Total energy: -338.807014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.807014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.807014 (E_RNA) where: Base-Base interactions energy: -191.909 where: short stacking energy: -89.650 Base-Backbone interact. energy: -1.447 local terms energy: -145.450875 where: bonds (distance) C4'-P energy: -36.219 bonds (distance) P-C4' energy: -33.387 flat angles C4'-P-C4' energy: -40.591 flat angles P-C4'-P energy: -29.790 tors. eta vs tors. theta energy: -5.464 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: 2 ===================================== Write number: 257 Temperature: 1.300000 Total energy: -305.213279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.213279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.213279 (E_RNA) where: Base-Base interactions energy: -161.017 where: short stacking energy: -106.640 Base-Backbone interact. energy: 5.498 local terms energy: -149.693822 where: bonds (distance) C4'-P energy: -41.030 bonds (distance) P-C4' energy: -32.479 flat angles C4'-P-C4' energy: -37.617 flat angles P-C4'-P energy: -12.963 tors. eta vs tors. theta energy: -25.605 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: 1 ===================================== Write number: 257 Temperature: 1.350000 Total energy: -190.781366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.781366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.781366 (E_RNA) where: Base-Base interactions energy: -60.450 where: short stacking energy: -55.667 Base-Backbone interact. energy: -0.920 local terms energy: -129.411262 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -38.070 flat angles C4'-P-C4' energy: -35.367 flat angles P-C4'-P energy: -22.406 tors. eta vs tors. theta energy: 8.168 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: 1, replica: 3 ===================================== Write number: 258 Temperature: 0.900000 Total energy: -770.314315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.314315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.314315 (E_RNA) where: Base-Base interactions energy: -523.692 where: short stacking energy: -203.110 Base-Backbone interact. energy: -0.674 local terms energy: -245.948683 where: bonds (distance) C4'-P energy: -47.223 bonds (distance) P-C4' energy: -49.153 flat angles C4'-P-C4' energy: -53.900 flat angles P-C4'-P energy: -34.375 tors. eta vs tors. theta energy: -61.298 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: 8 ===================================== Write number: 258 Temperature: 0.950000 Total energy: -757.215051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.215051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.215051 (E_RNA) where: Base-Base interactions energy: -512.757 where: short stacking energy: -227.920 Base-Backbone interact. energy: -0.442 local terms energy: -244.016252 where: bonds (distance) C4'-P energy: -43.937 bonds (distance) P-C4' energy: -48.189 flat angles C4'-P-C4' energy: -49.377 flat angles P-C4'-P energy: -29.599 tors. eta vs tors. theta energy: -72.914 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: 3, replica: 6 ===================================== Write number: 258 Temperature: 1.000000 Total energy: -716.095425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.095425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.095425 (E_RNA) where: Base-Base interactions energy: -480.065 where: short stacking energy: -212.804 Base-Backbone interact. energy: -0.366 local terms energy: -235.663928 where: bonds (distance) C4'-P energy: -44.823 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -49.678 flat angles P-C4'-P energy: -38.481 tors. eta vs tors. theta energy: -60.769 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: 4, replica: 10 ===================================== Write number: 258 Temperature: 1.050000 Total energy: -724.704822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.704822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.704822 (E_RNA) where: Base-Base interactions energy: -496.327 where: short stacking energy: -203.741 Base-Backbone interact. energy: -1.778 local terms energy: -226.599092 where: bonds (distance) C4'-P energy: -40.112 bonds (distance) P-C4' energy: -44.803 flat angles C4'-P-C4' energy: -42.733 flat angles P-C4'-P energy: -34.502 tors. eta vs tors. theta energy: -64.449 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: 5, replica: 9 ===================================== Write number: 258 Temperature: 1.100000 Total energy: -591.590402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.590402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.590402 (E_RNA) where: Base-Base interactions energy: -389.753 where: short stacking energy: -167.528 Base-Backbone interact. energy: -0.505 local terms energy: -201.332976 where: bonds (distance) C4'-P energy: -45.095 bonds (distance) P-C4' energy: -40.701 flat angles C4'-P-C4' energy: -47.123 flat angles P-C4'-P energy: -29.926 tors. eta vs tors. theta energy: -38.487 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: 258 Temperature: 1.150000 Total energy: -592.425084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.425084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.425084 (E_RNA) where: Base-Base interactions energy: -385.316 where: short stacking energy: -179.212 Base-Backbone interact. energy: -1.452 local terms energy: -205.657947 where: bonds (distance) C4'-P energy: -40.733 bonds (distance) P-C4' energy: -41.010 flat angles C4'-P-C4' energy: -45.896 flat angles P-C4'-P energy: -23.061 tors. eta vs tors. theta energy: -54.958 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: 7 ===================================== Write number: 258 Temperature: 1.200000 Total energy: -489.958955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.958955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.958955 (E_RNA) where: Base-Base interactions energy: -318.238 where: short stacking energy: -140.861 Base-Backbone interact. energy: -1.156 local terms energy: -170.565791 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -37.340 flat angles C4'-P-C4' energy: -43.347 flat angles P-C4'-P energy: -23.145 tors. eta vs tors. theta energy: -25.843 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: 8, replica: 5 ===================================== Write number: 258 Temperature: 1.250000 Total energy: -332.213797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.213797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.213797 (E_RNA) where: Base-Base interactions energy: -178.427 where: short stacking energy: -103.661 Base-Backbone interact. energy: -0.159 local terms energy: -153.627407 where: bonds (distance) C4'-P energy: -40.891 bonds (distance) P-C4' energy: -43.292 flat angles C4'-P-C4' energy: -24.453 flat angles P-C4'-P energy: -23.260 tors. eta vs tors. theta energy: -21.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 258 Temperature: 1.300000 Total energy: -286.955614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.955614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.955614 (E_RNA) where: Base-Base interactions energy: -133.590 where: short stacking energy: -85.909 Base-Backbone interact. energy: -0.422 local terms energy: -152.942961 where: bonds (distance) C4'-P energy: -40.948 bonds (distance) P-C4' energy: -45.482 flat angles C4'-P-C4' energy: -38.454 flat angles P-C4'-P energy: -21.286 tors. eta vs tors. theta energy: -6.773 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: 1 ===================================== Write number: 258 Temperature: 1.350000 Total energy: -200.668758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.668758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.668758 (E_RNA) where: Base-Base interactions energy: -67.344 where: short stacking energy: -46.840 Base-Backbone interact. energy: -1.974 local terms energy: -131.351071 where: bonds (distance) C4'-P energy: -37.642 bonds (distance) P-C4' energy: -45.553 flat angles C4'-P-C4' energy: -33.199 flat angles P-C4'-P energy: -23.768 tors. eta vs tors. theta energy: 8.810 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: 1, replica: 3 ===================================== Write number: 259 Temperature: 0.900000 Total energy: -782.301332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.301332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.301332 (E_RNA) where: Base-Base interactions energy: -540.454 where: short stacking energy: -238.737 Base-Backbone interact. energy: -0.500 local terms energy: -241.347958 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -48.485 flat angles P-C4'-P energy: -36.809 tors. eta vs tors. theta energy: -71.842 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: 8 ===================================== Write number: 259 Temperature: 0.950000 Total energy: -754.559255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.559255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.559255 (E_RNA) where: Base-Base interactions energy: -510.944 where: short stacking energy: -232.105 Base-Backbone interact. energy: -1.701 local terms energy: -241.913580 where: bonds (distance) C4'-P energy: -41.716 bonds (distance) P-C4' energy: -45.774 flat angles C4'-P-C4' energy: -49.206 flat angles P-C4'-P energy: -36.866 tors. eta vs tors. theta energy: -68.352 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: 6 ===================================== Write number: 259 Temperature: 1.000000 Total energy: -710.851479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.851479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.851479 (E_RNA) where: Base-Base interactions energy: -480.212 where: short stacking energy: -207.539 Base-Backbone interact. energy: -0.341 local terms energy: -230.299302 where: bonds (distance) C4'-P energy: -42.015 bonds (distance) P-C4' energy: -34.318 flat angles C4'-P-C4' energy: -49.828 flat angles P-C4'-P energy: -35.091 tors. eta vs tors. theta energy: -69.047 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: 10 ===================================== Write number: 259 Temperature: 1.050000 Total energy: -713.964744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.964744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.964744 (E_RNA) where: Base-Base interactions energy: -474.863 where: short stacking energy: -200.885 Base-Backbone interact. energy: 0.623 local terms energy: -239.725220 where: bonds (distance) C4'-P energy: -42.330 bonds (distance) P-C4' energy: -48.201 flat angles C4'-P-C4' energy: -47.546 flat angles P-C4'-P energy: -38.120 tors. eta vs tors. theta energy: -63.528 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: 5, replica: 9 ===================================== Write number: 259 Temperature: 1.100000 Total energy: -596.863215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.863215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.863215 (E_RNA) where: Base-Base interactions energy: -394.775 where: short stacking energy: -190.665 Base-Backbone interact. energy: 0.538 local terms energy: -202.626589 where: bonds (distance) C4'-P energy: -47.009 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -34.126 flat angles P-C4'-P energy: -25.359 tors. eta vs tors. theta energy: -49.588 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: 7 ===================================== Write number: 259 Temperature: 1.150000 Total energy: -507.026147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.026147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.026147 (E_RNA) where: Base-Base interactions energy: -307.178 where: short stacking energy: -137.675 Base-Backbone interact. energy: -1.227 local terms energy: -198.621744 where: bonds (distance) C4'-P energy: -43.961 bonds (distance) P-C4' energy: -46.378 flat angles C4'-P-C4' energy: -50.890 flat angles P-C4'-P energy: -28.678 tors. eta vs tors. theta energy: -28.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 259 Temperature: 1.200000 Total energy: -542.045580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.045580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.045580 (E_RNA) where: Base-Base interactions energy: -351.159 where: short stacking energy: -155.036 Base-Backbone interact. energy: -0.488 local terms energy: -190.398863 where: bonds (distance) C4'-P energy: -44.028 bonds (distance) P-C4' energy: -43.272 flat angles C4'-P-C4' energy: -38.450 flat angles P-C4'-P energy: -22.360 tors. eta vs tors. theta energy: -42.288 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: 259 Temperature: 1.250000 Total energy: -398.908523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.908523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.908523 (E_RNA) where: Base-Base interactions energy: -257.842 where: short stacking energy: -118.104 Base-Backbone interact. energy: 2.401 local terms energy: -143.467498 where: bonds (distance) C4'-P energy: -27.359 bonds (distance) P-C4' energy: -32.265 flat angles C4'-P-C4' energy: -38.436 flat angles P-C4'-P energy: -27.212 tors. eta vs tors. theta energy: -18.196 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: 9, replica: 2 ===================================== Write number: 259 Temperature: 1.300000 Total energy: -299.381799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.381799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.381799 (E_RNA) where: Base-Base interactions energy: -154.771 where: short stacking energy: -77.619 Base-Backbone interact. energy: -0.735 local terms energy: -143.876589 where: bonds (distance) C4'-P energy: -36.917 bonds (distance) P-C4' energy: -46.320 flat angles C4'-P-C4' energy: -37.370 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: -4.329 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: 10, replica: 1 ===================================== Write number: 259 Temperature: 1.350000 Total energy: -202.571192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.571192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.571192 (E_RNA) where: Base-Base interactions energy: -62.264 where: short stacking energy: -44.090 Base-Backbone interact. energy: -2.061 local terms energy: -138.246750 where: bonds (distance) C4'-P energy: -39.211 bonds (distance) P-C4' energy: -46.037 flat angles C4'-P-C4' energy: -39.413 flat angles P-C4'-P energy: -16.779 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: 3 ===================================== Write number: 260 Temperature: 0.900000 Total energy: -768.138284 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.138284 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.138284 (E_RNA) where: Base-Base interactions energy: -536.895 where: short stacking energy: -215.121 Base-Backbone interact. energy: 0.244 local terms energy: -231.486480 where: bonds (distance) C4'-P energy: -47.094 bonds (distance) P-C4' energy: -44.862 flat angles C4'-P-C4' energy: -45.664 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -64.193 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: 8 ===================================== Write number: 260 Temperature: 0.950000 Total energy: -754.882592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.882592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.882592 (E_RNA) where: Base-Base interactions energy: -514.123 where: short stacking energy: -242.811 Base-Backbone interact. energy: -1.133 local terms energy: -239.626065 where: bonds (distance) C4'-P energy: -34.638 bonds (distance) P-C4' energy: -44.838 flat angles C4'-P-C4' energy: -56.302 flat angles P-C4'-P energy: -37.824 tors. eta vs tors. theta energy: -66.024 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 260 Temperature: 1.000000 Total energy: -717.975712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.975712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.975712 (E_RNA) where: Base-Base interactions energy: -484.962 where: short stacking energy: -193.247 Base-Backbone interact. energy: -1.628 local terms energy: -231.385851 where: bonds (distance) C4'-P energy: -44.747 bonds (distance) P-C4' energy: -42.443 flat angles C4'-P-C4' energy: -46.854 flat angles P-C4'-P energy: -33.165 tors. eta vs tors. theta energy: -64.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 260 Temperature: 1.050000 Total energy: -678.064235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.064235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.064235 (E_RNA) where: Base-Base interactions energy: -457.093 where: short stacking energy: -191.279 Base-Backbone interact. energy: -0.824 local terms energy: -220.147662 where: bonds (distance) C4'-P energy: -39.440 bonds (distance) P-C4' energy: -38.560 flat angles C4'-P-C4' energy: -50.289 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -58.650 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: 5, replica: 9 ===================================== Write number: 260 Temperature: 1.100000 Total energy: -582.184730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.184730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.184730 (E_RNA) where: Base-Base interactions energy: -381.563 where: short stacking energy: -177.255 Base-Backbone interact. energy: -0.339 local terms energy: -200.283041 where: bonds (distance) C4'-P energy: -42.972 bonds (distance) P-C4' energy: -37.461 flat angles C4'-P-C4' energy: -47.392 flat angles P-C4'-P energy: -32.999 tors. eta vs tors. theta energy: -39.459 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: 7 ===================================== Write number: 260 Temperature: 1.150000 Total energy: -491.587844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.587844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.587844 (E_RNA) where: Base-Base interactions energy: -315.251 where: short stacking energy: -130.927 Base-Backbone interact. energy: 0.190 local terms energy: -176.526666 where: bonds (distance) C4'-P energy: -27.321 bonds (distance) P-C4' energy: -50.022 flat angles C4'-P-C4' energy: -46.241 flat angles P-C4'-P energy: -27.364 tors. eta vs tors. theta energy: -25.579 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: 7, replica: 4 ===================================== Write number: 260 Temperature: 1.200000 Total energy: -550.131877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.131877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.131877 (E_RNA) where: Base-Base interactions energy: -354.640 where: short stacking energy: -159.206 Base-Backbone interact. energy: -2.247 local terms energy: -193.244787 where: bonds (distance) C4'-P energy: -37.034 bonds (distance) P-C4' energy: -47.258 flat angles C4'-P-C4' energy: -39.462 flat angles P-C4'-P energy: -31.574 tors. eta vs tors. theta energy: -37.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 260 Temperature: 1.250000 Total energy: -377.206537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.206537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.206537 (E_RNA) where: Base-Base interactions energy: -231.022 where: short stacking energy: -112.761 Base-Backbone interact. energy: -0.189 local terms energy: -145.995246 where: bonds (distance) C4'-P energy: -32.958 bonds (distance) P-C4' energy: -36.832 flat angles C4'-P-C4' energy: -35.212 flat angles P-C4'-P energy: -30.172 tors. eta vs tors. theta energy: -10.821 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: 9, replica: 2 ===================================== Write number: 260 Temperature: 1.300000 Total energy: -282.001638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.001638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.001638 (E_RNA) where: Base-Base interactions energy: -133.216 where: short stacking energy: -93.513 Base-Backbone interact. energy: -0.985 local terms energy: -147.800113 where: bonds (distance) C4'-P energy: -36.471 bonds (distance) P-C4' energy: -42.381 flat angles C4'-P-C4' energy: -43.538 flat angles P-C4'-P energy: -23.041 tors. eta vs tors. theta energy: -2.369 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: 10, replica: 1 ===================================== Write number: 260 Temperature: 1.350000 Total energy: -186.954940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.954940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.954940 (E_RNA) where: Base-Base interactions energy: -85.310 where: short stacking energy: -73.702 Base-Backbone interact. energy: 1.269 local terms energy: -102.914208 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -18.648 flat angles P-C4'-P energy: -12.371 tors. eta vs tors. theta energy: 11.369 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: 1, replica: 3 ===================================== Write number: 261 Temperature: 0.900000 Total energy: -794.733628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.733628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.733628 (E_RNA) where: Base-Base interactions energy: -550.561 where: short stacking energy: -249.705 Base-Backbone interact. energy: -0.016 local terms energy: -244.156614 where: bonds (distance) C4'-P energy: -46.738 bonds (distance) P-C4' energy: -41.951 flat angles C4'-P-C4' energy: -50.715 flat angles P-C4'-P energy: -34.494 tors. eta vs tors. theta energy: -70.259 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: 2, replica: 8 ===================================== Write number: 261 Temperature: 0.950000 Total energy: -757.794988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.794988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.794988 (E_RNA) where: Base-Base interactions energy: -521.283 where: short stacking energy: -227.899 Base-Backbone interact. energy: 1.107 local terms energy: -237.618531 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -37.252 flat angles C4'-P-C4' energy: -56.489 flat angles P-C4'-P energy: -31.709 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: 3, replica: 10 ===================================== Write number: 261 Temperature: 1.000000 Total energy: -704.484242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.484242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.484242 (E_RNA) where: Base-Base interactions energy: -473.920 where: short stacking energy: -203.523 Base-Backbone interact. energy: 0.384 local terms energy: -230.948500 where: bonds (distance) C4'-P energy: -44.155 bonds (distance) P-C4' energy: -49.664 flat angles C4'-P-C4' energy: -50.793 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -57.483 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: 6 ===================================== Write number: 261 Temperature: 1.050000 Total energy: -696.223376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.223376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.223376 (E_RNA) where: Base-Base interactions energy: -472.097 where: short stacking energy: -212.271 Base-Backbone interact. energy: -0.094 local terms energy: -224.031905 where: bonds (distance) C4'-P energy: -37.350 bonds (distance) P-C4' energy: -41.716 flat angles C4'-P-C4' energy: -48.298 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -62.522 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: 9 ===================================== Write number: 261 Temperature: 1.100000 Total energy: -597.311073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.311073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.311073 (E_RNA) where: Base-Base interactions energy: -379.289 where: short stacking energy: -171.732 Base-Backbone interact. energy: -0.578 local terms energy: -217.444677 where: bonds (distance) C4'-P energy: -41.894 bonds (distance) P-C4' energy: -53.379 flat angles C4'-P-C4' energy: -45.712 flat angles P-C4'-P energy: -32.917 tors. eta vs tors. theta energy: -43.542 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: 261 Temperature: 1.150000 Total energy: -570.933609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.933609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.933609 (E_RNA) where: Base-Base interactions energy: -360.055 where: short stacking energy: -163.302 Base-Backbone interact. energy: -0.656 local terms energy: -210.222456 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -39.971 flat angles P-C4'-P energy: -35.490 tors. eta vs tors. theta energy: -50.144 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: 7 ===================================== Write number: 261 Temperature: 1.200000 Total energy: -479.711971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.711971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.711971 (E_RNA) where: Base-Base interactions energy: -298.768 where: short stacking energy: -133.012 Base-Backbone interact. energy: 0.084 local terms energy: -181.028021 where: bonds (distance) C4'-P energy: -35.771 bonds (distance) P-C4' energy: -38.445 flat angles C4'-P-C4' energy: -39.815 flat angles P-C4'-P energy: -30.005 tors. eta vs tors. theta energy: -36.992 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 261 Temperature: 1.250000 Total energy: -353.529642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.529642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.529642 (E_RNA) where: Base-Base interactions energy: -199.700 where: short stacking energy: -107.741 Base-Backbone interact. energy: -0.605 local terms energy: -153.224589 where: bonds (distance) C4'-P energy: -29.547 bonds (distance) P-C4' energy: -40.240 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -23.172 tors. eta vs tors. theta energy: -23.431 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: 2 ===================================== Write number: 261 Temperature: 1.300000 Total energy: -270.128048 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.128048 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.128048 (E_RNA) where: Base-Base interactions energy: -131.764 where: short stacking energy: -82.780 Base-Backbone interact. energy: -0.239 local terms energy: -138.125670 where: bonds (distance) C4'-P energy: -39.539 bonds (distance) P-C4' energy: -33.406 flat angles C4'-P-C4' energy: -36.812 flat angles P-C4'-P energy: -19.692 tors. eta vs tors. theta energy: -8.675 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: 10, replica: 1 ===================================== Write number: 261 Temperature: 1.350000 Total energy: -197.003563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.003563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.003563 (E_RNA) where: Base-Base interactions energy: -70.730 where: short stacking energy: -62.393 Base-Backbone interact. energy: -1.482 local terms energy: -124.791773 where: bonds (distance) C4'-P energy: -39.601 bonds (distance) P-C4' energy: -40.716 flat angles C4'-P-C4' energy: -38.175 flat angles P-C4'-P energy: -10.587 tors. eta vs tors. theta energy: 4.286 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: 1, replica: 3 ===================================== Write number: 262 Temperature: 0.900000 Total energy: -771.445721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.445721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.445721 (E_RNA) where: Base-Base interactions energy: -533.171 where: short stacking energy: -233.852 Base-Backbone interact. energy: -0.603 local terms energy: -237.671038 where: bonds (distance) C4'-P energy: -47.786 bonds (distance) P-C4' energy: -41.411 flat angles C4'-P-C4' energy: -50.980 flat angles P-C4'-P energy: -31.987 tors. eta vs tors. theta energy: -65.506 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: 2, replica: 8 ===================================== Write number: 262 Temperature: 0.950000 Total energy: -753.270605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.270605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.270605 (E_RNA) where: Base-Base interactions energy: -506.475 where: short stacking energy: -224.260 Base-Backbone interact. energy: -0.134 local terms energy: -246.661814 where: bonds (distance) C4'-P energy: -47.534 bonds (distance) P-C4' energy: -42.840 flat angles C4'-P-C4' energy: -55.667 flat angles P-C4'-P energy: -36.170 tors. eta vs tors. theta energy: -64.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 262 Temperature: 1.000000 Total energy: -706.908070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.908070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.908070 (E_RNA) where: Base-Base interactions energy: -489.580 where: short stacking energy: -219.634 Base-Backbone interact. energy: -0.268 local terms energy: -217.060013 where: bonds (distance) C4'-P energy: -42.592 bonds (distance) P-C4' energy: -32.940 flat angles C4'-P-C4' energy: -45.632 flat angles P-C4'-P energy: -39.528 tors. eta vs tors. theta energy: -56.367 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: 4, replica: 10 ===================================== Write number: 262 Temperature: 1.050000 Total energy: -691.793722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.793722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.793722 (E_RNA) where: Base-Base interactions energy: -468.677 where: short stacking energy: -193.460 Base-Backbone interact. energy: -0.523 local terms energy: -222.593792 where: bonds (distance) C4'-P energy: -44.974 bonds (distance) P-C4' energy: -46.275 flat angles C4'-P-C4' energy: -46.199 flat angles P-C4'-P energy: -28.538 tors. eta vs tors. theta energy: -56.609 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: 5, replica: 9 ===================================== Write number: 262 Temperature: 1.100000 Total energy: -611.712678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.712678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.712678 (E_RNA) where: Base-Base interactions energy: -401.292 where: short stacking energy: -191.088 Base-Backbone interact. energy: 0.424 local terms energy: -210.844443 where: bonds (distance) C4'-P energy: -44.452 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -37.364 flat angles P-C4'-P energy: -29.250 tors. eta vs tors. theta energy: -55.412 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: 6, replica: 4 ===================================== Write number: 262 Temperature: 1.150000 Total energy: -545.789120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.789120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.789120 (E_RNA) where: Base-Base interactions energy: -348.317 where: short stacking energy: -150.748 Base-Backbone interact. energy: 0.244 local terms energy: -197.716640 where: bonds (distance) C4'-P energy: -40.562 bonds (distance) P-C4' energy: -37.253 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -34.335 tors. eta vs tors. theta energy: -42.067 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: 7, replica: 7 ===================================== Write number: 262 Temperature: 1.200000 Total energy: -513.395415 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.395415 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.395415 (E_RNA) where: Base-Base interactions energy: -311.308 where: short stacking energy: -144.071 Base-Backbone interact. energy: -0.025 local terms energy: -202.062234 where: bonds (distance) C4'-P energy: -43.914 bonds (distance) P-C4' energy: -46.878 flat angles C4'-P-C4' energy: -44.539 flat angles P-C4'-P energy: -21.225 tors. eta vs tors. theta energy: -45.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 262 Temperature: 1.250000 Total energy: -361.256952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.256952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.256952 (E_RNA) where: Base-Base interactions energy: -200.769 where: short stacking energy: -99.131 Base-Backbone interact. energy: -1.590 local terms energy: -158.898302 where: bonds (distance) C4'-P energy: -47.107 bonds (distance) P-C4' energy: -48.731 flat angles C4'-P-C4' energy: -37.333 flat angles P-C4'-P energy: -20.338 tors. eta vs tors. theta energy: -5.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 262 Temperature: 1.300000 Total energy: -292.726282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.726282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.726282 (E_RNA) where: Base-Base interactions energy: -146.289 where: short stacking energy: -76.864 Base-Backbone interact. energy: -0.451 local terms energy: -145.985616 where: bonds (distance) C4'-P energy: -32.185 bonds (distance) P-C4' energy: -42.842 flat angles C4'-P-C4' energy: -38.370 flat angles P-C4'-P energy: -25.545 tors. eta vs tors. theta energy: -7.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 262 Temperature: 1.350000 Total energy: -213.337318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.337318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.337318 (E_RNA) where: Base-Base interactions energy: -93.751 where: short stacking energy: -76.998 Base-Backbone interact. energy: 1.267 local terms energy: -120.853304 where: bonds (distance) C4'-P energy: -32.281 bonds (distance) P-C4' energy: -32.037 flat angles C4'-P-C4' energy: -35.882 flat angles P-C4'-P energy: -23.623 tors. eta vs tors. theta energy: 2.970 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: 1, replica: 3 ===================================== Write number: 263 Temperature: 0.900000 Total energy: -780.087413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.087413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.087413 (E_RNA) where: Base-Base interactions energy: -531.550 where: short stacking energy: -236.210 Base-Backbone interact. energy: -1.067 local terms energy: -247.470235 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -50.325 flat angles C4'-P-C4' energy: -52.953 flat angles P-C4'-P energy: -27.724 tors. eta vs tors. theta energy: -68.224 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: 6 ===================================== Write number: 263 Temperature: 0.950000 Total energy: -727.441692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.441692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.441692 (E_RNA) where: Base-Base interactions energy: -485.688 where: short stacking energy: -227.060 Base-Backbone interact. energy: -0.109 local terms energy: -241.644407 where: bonds (distance) C4'-P energy: -46.180 bonds (distance) P-C4' energy: -45.690 flat angles C4'-P-C4' energy: -48.973 flat angles P-C4'-P energy: -33.680 tors. eta vs tors. theta energy: -67.123 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: 8 ===================================== Write number: 263 Temperature: 1.000000 Total energy: -741.671355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.671355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.671355 (E_RNA) where: Base-Base interactions energy: -504.123 where: short stacking energy: -218.172 Base-Backbone interact. energy: -0.400 local terms energy: -237.148458 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -35.606 flat angles C4'-P-C4' energy: -53.916 flat angles P-C4'-P energy: -33.703 tors. eta vs tors. theta energy: -66.135 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: 4, replica: 10 ===================================== Write number: 263 Temperature: 1.050000 Total energy: -714.925154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.925154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.925154 (E_RNA) where: Base-Base interactions energy: -478.587 where: short stacking energy: -211.021 Base-Backbone interact. energy: -0.025 local terms energy: -236.312834 where: bonds (distance) C4'-P energy: -51.404 bonds (distance) P-C4' energy: -47.057 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -29.152 tors. eta vs tors. theta energy: -61.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 263 Temperature: 1.100000 Total energy: -595.329988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.329988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.329988 (E_RNA) where: Base-Base interactions energy: -393.694 where: short stacking energy: -153.483 Base-Backbone interact. energy: -1.549 local terms energy: -200.086888 where: bonds (distance) C4'-P energy: -42.654 bonds (distance) P-C4' energy: -48.297 flat angles C4'-P-C4' energy: -48.296 flat angles P-C4'-P energy: -22.291 tors. eta vs tors. theta energy: -38.550 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: 7 ===================================== Write number: 263 Temperature: 1.150000 Total energy: -497.074821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.074821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.074821 (E_RNA) where: Base-Base interactions energy: -319.113 where: short stacking energy: -145.040 Base-Backbone interact. energy: -1.403 local terms energy: -176.558528 where: bonds (distance) C4'-P energy: -44.161 bonds (distance) P-C4' energy: -34.573 flat angles C4'-P-C4' energy: -42.389 flat angles P-C4'-P energy: -18.622 tors. eta vs tors. theta energy: -36.813 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: 4 ===================================== Write number: 263 Temperature: 1.200000 Total energy: -556.740323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -556.740323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -556.740323 (E_RNA) where: Base-Base interactions energy: -363.765 where: short stacking energy: -172.682 Base-Backbone interact. energy: 1.735 local terms energy: -194.710779 where: bonds (distance) C4'-P energy: -24.534 bonds (distance) P-C4' energy: -42.458 flat angles C4'-P-C4' energy: -45.609 flat angles P-C4'-P energy: -28.801 tors. eta vs tors. theta energy: -53.309 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: 263 Temperature: 1.250000 Total energy: -366.996556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.996556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.996556 (E_RNA) where: Base-Base interactions energy: -230.953 where: short stacking energy: -104.813 Base-Backbone interact. energy: -1.624 local terms energy: -134.419737 where: bonds (distance) C4'-P energy: -26.449 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -33.002 flat angles P-C4'-P energy: -20.551 tors. eta vs tors. theta energy: -16.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 263 Temperature: 1.300000 Total energy: -279.868738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.868738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.868738 (E_RNA) where: Base-Base interactions energy: -134.848 where: short stacking energy: -72.923 Base-Backbone interact. energy: 0.176 local terms energy: -145.196332 where: bonds (distance) C4'-P energy: -36.290 bonds (distance) P-C4' energy: -40.499 flat angles C4'-P-C4' energy: -37.541 flat angles P-C4'-P energy: -21.697 tors. eta vs tors. theta energy: -9.170 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: 263 Temperature: 1.350000 Total energy: -197.559154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.559154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.559154 (E_RNA) where: Base-Base interactions energy: -60.514 where: short stacking energy: -51.336 Base-Backbone interact. energy: -1.257 local terms energy: -135.788351 where: bonds (distance) C4'-P energy: -40.550 bonds (distance) P-C4' energy: -43.808 flat angles C4'-P-C4' energy: -40.465 flat angles P-C4'-P energy: -16.600 tors. eta vs tors. theta energy: 5.635 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: 264 Temperature: 0.900000 Total energy: -771.001318 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.001318 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.001318 (E_RNA) where: Base-Base interactions energy: -537.261 where: short stacking energy: -234.311 Base-Backbone interact. energy: -2.422 local terms energy: -231.318369 where: bonds (distance) C4'-P energy: -44.021 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -44.232 flat angles P-C4'-P energy: -32.779 tors. eta vs tors. theta energy: -69.033 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: 6 ===================================== Write number: 264 Temperature: 0.950000 Total energy: -718.816889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.816889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.816889 (E_RNA) where: Base-Base interactions energy: -473.367 where: short stacking energy: -208.308 Base-Backbone interact. energy: -1.128 local terms energy: -244.322554 where: bonds (distance) C4'-P energy: -48.464 bonds (distance) P-C4' energy: -51.142 flat angles C4'-P-C4' energy: -48.293 flat angles P-C4'-P energy: -35.555 tors. eta vs tors. theta energy: -60.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 264 Temperature: 1.000000 Total energy: -727.502545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.502545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.502545 (E_RNA) where: Base-Base interactions energy: -496.475 where: short stacking energy: -224.062 Base-Backbone interact. energy: -1.031 local terms energy: -229.996189 where: bonds (distance) C4'-P energy: -44.840 bonds (distance) P-C4' energy: -47.042 flat angles C4'-P-C4' energy: -48.149 flat angles P-C4'-P energy: -29.509 tors. eta vs tors. theta energy: -60.456 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: 4, replica: 8 ===================================== Write number: 264 Temperature: 1.050000 Total energy: -715.595045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.595045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.595045 (E_RNA) where: Base-Base interactions energy: -486.354 where: short stacking energy: -203.409 Base-Backbone interact. energy: -0.812 local terms energy: -228.429143 where: bonds (distance) C4'-P energy: -42.947 bonds (distance) P-C4' energy: -43.463 flat angles C4'-P-C4' energy: -46.319 flat angles P-C4'-P energy: -34.705 tors. eta vs tors. theta energy: -60.994 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: 5, replica: 9 ===================================== Write number: 264 Temperature: 1.100000 Total energy: -602.820859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.820859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.820859 (E_RNA) where: Base-Base interactions energy: -397.730 where: short stacking energy: -168.649 Base-Backbone interact. energy: -1.308 local terms energy: -203.782857 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -44.044 flat angles C4'-P-C4' energy: -30.716 flat angles P-C4'-P energy: -36.752 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: 6, replica: 7 ===================================== Write number: 264 Temperature: 1.150000 Total energy: -517.477073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -517.477073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -517.477073 (E_RNA) where: Base-Base interactions energy: -325.400 where: short stacking energy: -139.605 Base-Backbone interact. energy: -1.697 local terms energy: -190.379521 where: bonds (distance) C4'-P energy: -51.201 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -36.639 flat angles P-C4'-P energy: -23.241 tors. eta vs tors. theta energy: -34.517 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: 4 ===================================== Write number: 264 Temperature: 1.200000 Total energy: -540.116819 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -540.116819 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -540.116819 (E_RNA) where: Base-Base interactions energy: -347.512 where: short stacking energy: -168.545 Base-Backbone interact. energy: -0.857 local terms energy: -191.747874 where: bonds (distance) C4'-P energy: -32.753 bonds (distance) P-C4' energy: -50.760 flat angles C4'-P-C4' energy: -46.529 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -42.669 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: 5 ===================================== Write number: 264 Temperature: 1.250000 Total energy: -380.773434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.773434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.773434 (E_RNA) where: Base-Base interactions energy: -221.703 where: short stacking energy: -99.858 Base-Backbone interact. energy: -1.667 local terms energy: -157.404081 where: bonds (distance) C4'-P energy: -36.321 bonds (distance) P-C4' energy: -48.644 flat angles C4'-P-C4' energy: -32.230 flat angles P-C4'-P energy: -16.031 tors. eta vs tors. theta energy: -24.178 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 264 Temperature: 1.300000 Total energy: -275.399420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.399420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.399420 (E_RNA) where: Base-Base interactions energy: -144.259 where: short stacking energy: -95.427 Base-Backbone interact. energy: -2.773 local terms energy: -128.367276 where: bonds (distance) C4'-P energy: -37.414 bonds (distance) P-C4' energy: -27.470 flat angles C4'-P-C4' energy: -32.695 flat angles P-C4'-P energy: -19.616 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: 10, replica: 1 ===================================== Write number: 264 Temperature: 1.350000 Total energy: -196.337821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.337821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.337821 (E_RNA) where: Base-Base interactions energy: -52.345 where: short stacking energy: -52.835 Base-Backbone interact. energy: 3.741 local terms energy: -147.733287 where: bonds (distance) C4'-P energy: -47.249 bonds (distance) P-C4' energy: -42.611 flat angles C4'-P-C4' energy: -37.190 flat angles P-C4'-P energy: -22.202 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: 3 ===================================== Write number: 265 Temperature: 0.900000 Total energy: -796.956754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.956754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.956754 (E_RNA) where: Base-Base interactions energy: -548.494 where: short stacking energy: -230.008 Base-Backbone interact. energy: -1.682 local terms energy: -246.780705 where: bonds (distance) C4'-P energy: -43.321 bonds (distance) P-C4' energy: -47.901 flat angles C4'-P-C4' energy: -52.757 flat angles P-C4'-P energy: -32.913 tors. eta vs tors. theta energy: -69.889 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 265 Temperature: 0.950000 Total energy: -743.925247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.925247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.925247 (E_RNA) where: Base-Base interactions energy: -500.792 where: short stacking energy: -213.169 Base-Backbone interact. energy: -1.432 local terms energy: -241.700991 where: bonds (distance) C4'-P energy: -41.583 bonds (distance) P-C4' energy: -48.866 flat angles C4'-P-C4' energy: -50.877 flat angles P-C4'-P energy: -33.216 tors. eta vs tors. theta energy: -67.159 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: 3, replica: 6 ===================================== Write number: 265 Temperature: 1.000000 Total energy: -711.150178 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.150178 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.150178 (E_RNA) where: Base-Base interactions energy: -476.662 where: short stacking energy: -216.640 Base-Backbone interact. energy: -0.496 local terms energy: -233.991835 where: bonds (distance) C4'-P energy: -42.430 bonds (distance) P-C4' energy: -43.529 flat angles C4'-P-C4' energy: -45.984 flat angles P-C4'-P energy: -35.344 tors. eta vs tors. theta energy: -66.706 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: 4, replica: 8 ===================================== Write number: 265 Temperature: 1.050000 Total energy: -722.774200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.774200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.774200 (E_RNA) where: Base-Base interactions energy: -486.715 where: short stacking energy: -209.742 Base-Backbone interact. energy: -0.076 local terms energy: -235.983456 where: bonds (distance) C4'-P energy: -50.647 bonds (distance) P-C4' energy: -42.987 flat angles C4'-P-C4' energy: -49.646 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -62.676 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: 5, replica: 9 ===================================== Write number: 265 Temperature: 1.100000 Total energy: -600.322464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.322464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.322464 (E_RNA) where: Base-Base interactions energy: -404.399 where: short stacking energy: -179.339 Base-Backbone interact. energy: 0.774 local terms energy: -196.697549 where: bonds (distance) C4'-P energy: -37.430 bonds (distance) P-C4' energy: -38.942 flat angles C4'-P-C4' energy: -42.847 flat angles P-C4'-P energy: -31.582 tors. eta vs tors. theta energy: -45.896 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: 6, replica: 4 ===================================== Write number: 265 Temperature: 1.150000 Total energy: -563.167804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.167804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.167804 (E_RNA) where: Base-Base interactions energy: -343.898 where: short stacking energy: -156.552 Base-Backbone interact. energy: 2.366 local terms energy: -221.635253 where: bonds (distance) C4'-P energy: -48.368 bonds (distance) P-C4' energy: -49.947 flat angles C4'-P-C4' energy: -45.661 flat angles P-C4'-P energy: -27.722 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: 7 ===================================== Write number: 265 Temperature: 1.200000 Total energy: -477.019633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.019633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.019633 (E_RNA) where: Base-Base interactions energy: -305.747 where: short stacking energy: -143.865 Base-Backbone interact. energy: -1.066 local terms energy: -170.206993 where: bonds (distance) C4'-P energy: -40.778 bonds (distance) P-C4' energy: -39.268 flat angles C4'-P-C4' energy: -39.902 flat angles P-C4'-P energy: -26.581 tors. eta vs tors. theta energy: -23.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 265 Temperature: 1.250000 Total energy: -390.576164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.576164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.576164 (E_RNA) where: Base-Base interactions energy: -235.484 where: short stacking energy: -112.535 Base-Backbone interact. energy: -2.283 local terms energy: -152.809337 where: bonds (distance) C4'-P energy: -42.876 bonds (distance) P-C4' energy: -41.480 flat angles C4'-P-C4' energy: -30.239 flat angles P-C4'-P energy: -19.037 tors. eta vs tors. theta energy: -19.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 265 Temperature: 1.300000 Total energy: -272.506441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.506441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.506441 (E_RNA) where: Base-Base interactions energy: -127.851 where: short stacking energy: -74.364 Base-Backbone interact. energy: -0.230 local terms energy: -144.425347 where: bonds (distance) C4'-P energy: -47.270 bonds (distance) P-C4' energy: -44.275 flat angles C4'-P-C4' energy: -27.975 flat angles P-C4'-P energy: -22.691 tors. eta vs tors. theta energy: -2.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 265 Temperature: 1.350000 Total energy: -219.360363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.360363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.360363 (E_RNA) where: Base-Base interactions energy: -103.774 where: short stacking energy: -59.799 Base-Backbone interact. energy: 2.516 local terms energy: -118.102710 where: bonds (distance) C4'-P energy: -33.305 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -32.660 flat angles P-C4'-P energy: -14.514 tors. eta vs tors. theta energy: -0.949 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 266 Temperature: 0.900000 Total energy: -789.926186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -789.926186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -789.926186 (E_RNA) where: Base-Base interactions energy: -555.383 where: short stacking energy: -234.663 Base-Backbone interact. energy: -1.724 local terms energy: -232.818498 where: bonds (distance) C4'-P energy: -47.891 bonds (distance) P-C4' energy: -37.634 flat angles C4'-P-C4' energy: -50.078 flat angles P-C4'-P energy: -29.920 tors. eta vs tors. theta energy: -67.295 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: 2, replica: 10 ===================================== Write number: 266 Temperature: 0.950000 Total energy: -745.194145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.194145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.194145 (E_RNA) where: Base-Base interactions energy: -514.438 where: short stacking energy: -209.581 Base-Backbone interact. energy: -1.444 local terms energy: -229.312508 where: bonds (distance) C4'-P energy: -38.163 bonds (distance) P-C4' energy: -41.571 flat angles C4'-P-C4' energy: -54.701 flat angles P-C4'-P energy: -29.087 tors. eta vs tors. theta energy: -65.790 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: 3, replica: 6 ===================================== Write number: 266 Temperature: 1.000000 Total energy: -732.700176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.700176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.700176 (E_RNA) where: Base-Base interactions energy: -490.503 where: short stacking energy: -221.465 Base-Backbone interact. energy: -0.077 local terms energy: -242.119905 where: bonds (distance) C4'-P energy: -42.501 bonds (distance) P-C4' energy: -46.432 flat angles C4'-P-C4' energy: -51.714 flat angles P-C4'-P energy: -34.714 tors. eta vs tors. theta energy: -66.758 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 266 Temperature: 1.050000 Total energy: -726.830827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.830827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.830827 (E_RNA) where: Base-Base interactions energy: -503.512 where: short stacking energy: -222.281 Base-Backbone interact. energy: -1.198 local terms energy: -222.120487 where: bonds (distance) C4'-P energy: -35.664 bonds (distance) P-C4' energy: -40.919 flat angles C4'-P-C4' energy: -52.519 flat angles P-C4'-P energy: -29.798 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: 5, replica: 4 ===================================== Write number: 266 Temperature: 1.100000 Total energy: -618.456576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.456576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.456576 (E_RNA) where: Base-Base interactions energy: -402.801 where: short stacking energy: -190.996 Base-Backbone interact. energy: -1.816 local terms energy: -213.839256 where: bonds (distance) C4'-P energy: -34.804 bonds (distance) P-C4' energy: -46.970 flat angles C4'-P-C4' energy: -54.389 flat angles P-C4'-P energy: -24.335 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: 6, replica: 9 ===================================== Write number: 266 Temperature: 1.150000 Total energy: -572.127507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.127507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.127507 (E_RNA) where: Base-Base interactions energy: -380.814 where: short stacking energy: -169.251 Base-Backbone interact. energy: -0.323 local terms energy: -190.990478 where: bonds (distance) C4'-P energy: -32.962 bonds (distance) P-C4' energy: -39.599 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -28.216 tors. eta vs tors. theta energy: -49.242 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: 7, replica: 7 ===================================== Write number: 266 Temperature: 1.200000 Total energy: -505.042429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.042429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.042429 (E_RNA) where: Base-Base interactions energy: -322.074 where: short stacking energy: -159.256 Base-Backbone interact. energy: -0.938 local terms energy: -182.030732 where: bonds (distance) C4'-P energy: -42.716 bonds (distance) P-C4' energy: -30.624 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -26.190 tors. eta vs tors. theta energy: -32.824 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: 8, replica: 5 ===================================== Write number: 266 Temperature: 1.250000 Total energy: -394.602377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.602377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.602377 (E_RNA) where: Base-Base interactions energy: -241.822 where: short stacking energy: -128.944 Base-Backbone interact. energy: -1.093 local terms energy: -151.687211 where: bonds (distance) C4'-P energy: -28.079 bonds (distance) P-C4' energy: -46.007 flat angles C4'-P-C4' energy: -30.969 flat angles P-C4'-P energy: -32.543 tors. eta vs tors. theta energy: -14.089 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: 266 Temperature: 1.300000 Total energy: -297.101661 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.101661 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.101661 (E_RNA) where: Base-Base interactions energy: -156.586 where: short stacking energy: -65.415 Base-Backbone interact. energy: 0.795 local terms energy: -141.310986 where: bonds (distance) C4'-P energy: -39.550 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -37.407 flat angles P-C4'-P energy: -24.968 tors. eta vs tors. theta energy: 2.139 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: 2 ===================================== Write number: 266 Temperature: 1.350000 Total energy: -260.161993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -260.161993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -260.161993 (E_RNA) where: Base-Base interactions energy: -124.407 where: short stacking energy: -86.790 Base-Backbone interact. energy: 1.716 local terms energy: -137.471221 where: bonds (distance) C4'-P energy: -42.208 bonds (distance) P-C4' energy: -38.622 flat angles C4'-P-C4' energy: -30.819 flat angles P-C4'-P energy: -21.745 tors. eta vs tors. theta energy: -4.077 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: 3 ===================================== Write number: 267 Temperature: 0.900000 Total energy: -794.192869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.192869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.192869 (E_RNA) where: Base-Base interactions energy: -546.233 where: short stacking energy: -226.602 Base-Backbone interact. energy: -2.087 local terms energy: -245.872885 where: bonds (distance) C4'-P energy: -47.676 bonds (distance) P-C4' energy: -47.343 flat angles C4'-P-C4' energy: -45.452 flat angles P-C4'-P energy: -35.805 tors. eta vs tors. theta energy: -69.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 267 Temperature: 0.950000 Total energy: -752.297045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.297045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.297045 (E_RNA) where: Base-Base interactions energy: -515.893 where: short stacking energy: -216.514 Base-Backbone interact. energy: -0.319 local terms energy: -236.084372 where: bonds (distance) C4'-P energy: -40.089 bonds (distance) P-C4' energy: -45.338 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -31.610 tors. eta vs tors. theta energy: -67.462 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: 6 ===================================== Write number: 267 Temperature: 1.000000 Total energy: -713.572703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.572703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.572703 (E_RNA) where: Base-Base interactions energy: -479.773 where: short stacking energy: -217.368 Base-Backbone interact. energy: -0.706 local terms energy: -233.093690 where: bonds (distance) C4'-P energy: -47.231 bonds (distance) P-C4' energy: -46.244 flat angles C4'-P-C4' energy: -47.535 flat angles P-C4'-P energy: -25.081 tors. eta vs tors. theta energy: -67.002 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: 4, replica: 8 ===================================== Write number: 267 Temperature: 1.050000 Total energy: -716.668495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.668495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.668495 (E_RNA) where: Base-Base interactions energy: -493.803 where: short stacking energy: -207.326 Base-Backbone interact. energy: -0.363 local terms energy: -222.503198 where: bonds (distance) C4'-P energy: -45.305 bonds (distance) P-C4' energy: -40.300 flat angles C4'-P-C4' energy: -48.187 flat angles P-C4'-P energy: -28.014 tors. eta vs tors. theta energy: -60.698 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: 5, replica: 4 ===================================== Write number: 267 Temperature: 1.100000 Total energy: -618.301235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.301235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.301235 (E_RNA) where: Base-Base interactions energy: -412.562 where: short stacking energy: -189.015 Base-Backbone interact. energy: -0.409 local terms energy: -205.330689 where: bonds (distance) C4'-P energy: -30.342 bonds (distance) P-C4' energy: -47.677 flat angles C4'-P-C4' energy: -43.031 flat angles P-C4'-P energy: -26.698 tors. eta vs tors. theta energy: -57.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 267 Temperature: 1.150000 Total energy: -575.132417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.132417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.132417 (E_RNA) where: Base-Base interactions energy: -376.140 where: short stacking energy: -171.129 Base-Backbone interact. energy: -0.298 local terms energy: -198.695248 where: bonds (distance) C4'-P energy: -47.060 bonds (distance) P-C4' energy: -34.450 flat angles C4'-P-C4' energy: -47.146 flat angles P-C4'-P energy: -23.052 tors. eta vs tors. theta energy: -46.986 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: 7 ===================================== Write number: 267 Temperature: 1.200000 Total energy: -481.590110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.590110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.590110 (E_RNA) where: Base-Base interactions energy: -322.849 where: short stacking energy: -133.381 Base-Backbone interact. energy: -1.429 local terms energy: -157.311452 where: bonds (distance) C4'-P energy: -39.649 bonds (distance) P-C4' energy: -36.850 flat angles C4'-P-C4' energy: -37.783 flat angles P-C4'-P energy: -18.536 tors. eta vs tors. theta energy: -24.494 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: 8, replica: 1 ===================================== Write number: 267 Temperature: 1.250000 Total energy: -325.380150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -325.380150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -325.380150 (E_RNA) where: Base-Base interactions energy: -187.225 where: short stacking energy: -100.247 Base-Backbone interact. energy: -0.268 local terms energy: -137.887076 where: bonds (distance) C4'-P energy: -35.826 bonds (distance) P-C4' energy: -37.663 flat angles C4'-P-C4' energy: -39.146 flat angles P-C4'-P energy: -17.716 tors. eta vs tors. theta energy: -7.537 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 267 Temperature: 1.300000 Total energy: -313.413596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.413596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.413596 (E_RNA) where: Base-Base interactions energy: -159.158 where: short stacking energy: -89.420 Base-Backbone interact. energy: 0.318 local terms energy: -154.573703 where: bonds (distance) C4'-P energy: -39.675 bonds (distance) P-C4' energy: -48.654 flat angles C4'-P-C4' energy: -43.290 flat angles P-C4'-P energy: -18.334 tors. eta vs tors. theta energy: -4.621 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 2 ===================================== Write number: 267 Temperature: 1.350000 Total energy: -283.963464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.963464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.963464 (E_RNA) where: Base-Base interactions energy: -158.319 where: short stacking energy: -87.566 Base-Backbone interact. energy: 1.090 local terms energy: -126.734698 where: bonds (distance) C4'-P energy: -39.823 bonds (distance) P-C4' energy: -31.389 flat angles C4'-P-C4' energy: -40.600 flat angles P-C4'-P energy: -14.366 tors. eta vs tors. theta energy: -0.557 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: 1, replica: 3 ===================================== Write number: 268 Temperature: 0.900000 Total energy: -785.993860 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.993860 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.993860 (E_RNA) where: Base-Base interactions energy: -533.836 where: short stacking energy: -224.329 Base-Backbone interact. energy: -0.865 local terms energy: -251.292701 where: bonds (distance) C4'-P energy: -45.144 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -57.584 flat angles P-C4'-P energy: -31.572 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: 2, replica: 10 ===================================== Write number: 268 Temperature: 0.950000 Total energy: -760.228741 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.228741 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.228741 (E_RNA) where: Base-Base interactions energy: -511.655 where: short stacking energy: -220.273 Base-Backbone interact. energy: -0.720 local terms energy: -247.853530 where: bonds (distance) C4'-P energy: -46.877 bonds (distance) P-C4' energy: -49.678 flat angles C4'-P-C4' energy: -48.080 flat angles P-C4'-P energy: -37.409 tors. eta vs tors. theta energy: -65.810 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: 3, replica: 6 ===================================== Write number: 268 Temperature: 1.000000 Total energy: -700.384393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.384393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.384393 (E_RNA) where: Base-Base interactions energy: -477.642 where: short stacking energy: -205.552 Base-Backbone interact. energy: -0.265 local terms energy: -222.477515 where: bonds (distance) C4'-P energy: -46.383 bonds (distance) P-C4' energy: -38.643 flat angles C4'-P-C4' energy: -44.048 flat angles P-C4'-P energy: -29.878 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: 8 ===================================== Write number: 268 Temperature: 1.050000 Total energy: -722.274099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.274099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.274099 (E_RNA) where: Base-Base interactions energy: -493.814 where: short stacking energy: -221.954 Base-Backbone interact. energy: -0.373 local terms energy: -228.086687 where: bonds (distance) C4'-P energy: -41.611 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -46.826 flat angles P-C4'-P energy: -26.213 tors. eta vs tors. theta energy: -67.537 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: 268 Temperature: 1.100000 Total energy: -606.105812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.105812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.105812 (E_RNA) where: Base-Base interactions energy: -404.037 where: short stacking energy: -186.821 Base-Backbone interact. energy: -0.551 local terms energy: -201.517011 where: bonds (distance) C4'-P energy: -42.278 bonds (distance) P-C4' energy: -36.710 flat angles C4'-P-C4' energy: -38.504 flat angles P-C4'-P energy: -32.635 tors. eta vs tors. theta energy: -51.391 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: 268 Temperature: 1.150000 Total energy: -586.166733 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.166733 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.166733 (E_RNA) where: Base-Base interactions energy: -388.640 where: short stacking energy: -184.406 Base-Backbone interact. energy: -0.359 local terms energy: -197.167733 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -32.969 flat angles P-C4'-P energy: -26.767 tors. eta vs tors. theta energy: -51.122 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: 7 ===================================== Write number: 268 Temperature: 1.200000 Total energy: -477.351708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.351708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.351708 (E_RNA) where: Base-Base interactions energy: -314.394 where: short stacking energy: -126.736 Base-Backbone interact. energy: -0.679 local terms energy: -162.278784 where: bonds (distance) C4'-P energy: -34.578 bonds (distance) P-C4' energy: -38.126 flat angles C4'-P-C4' energy: -37.681 flat angles P-C4'-P energy: -25.069 tors. eta vs tors. theta energy: -26.825 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: 8, replica: 1 ===================================== Write number: 268 Temperature: 1.250000 Total energy: -329.381263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.381263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.381263 (E_RNA) where: Base-Base interactions energy: -188.441 where: short stacking energy: -102.664 Base-Backbone interact. energy: 2.634 local terms energy: -143.574422 where: bonds (distance) C4'-P energy: -37.668 bonds (distance) P-C4' energy: -42.905 flat angles C4'-P-C4' energy: -33.490 flat angles P-C4'-P energy: -18.944 tors. eta vs tors. theta energy: -10.567 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: 2 ===================================== Write number: 268 Temperature: 1.300000 Total energy: -310.250844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.250844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.250844 (E_RNA) where: Base-Base interactions energy: -158.268 where: short stacking energy: -82.555 Base-Backbone interact. energy: -2.019 local terms energy: -149.963612 where: bonds (distance) C4'-P energy: -35.101 bonds (distance) P-C4' energy: -38.803 flat angles C4'-P-C4' energy: -41.027 flat angles P-C4'-P energy: -26.986 tors. eta vs tors. theta energy: -8.047 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: 10, replica: 5 ===================================== Write number: 268 Temperature: 1.350000 Total energy: -309.488929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.488929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.488929 (E_RNA) where: Base-Base interactions energy: -165.837 where: short stacking energy: -77.371 Base-Backbone interact. energy: -0.915 local terms energy: -142.736870 where: bonds (distance) C4'-P energy: -36.906 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -39.819 flat angles P-C4'-P energy: -21.711 tors. eta vs tors. theta energy: -0.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 269 Temperature: 0.900000 Total energy: -768.421882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.421882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.421882 (E_RNA) where: Base-Base interactions energy: -522.577 where: short stacking energy: -235.183 Base-Backbone interact. energy: -1.191 local terms energy: -244.653902 where: bonds (distance) C4'-P energy: -40.265 bonds (distance) P-C4' energy: -50.143 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -35.262 tors. eta vs tors. theta energy: -70.015 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: 10 ===================================== Write number: 269 Temperature: 0.950000 Total energy: -757.092698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.092698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.092698 (E_RNA) where: Base-Base interactions energy: -524.039 where: short stacking energy: -220.389 Base-Backbone interact. energy: -0.512 local terms energy: -232.541705 where: bonds (distance) C4'-P energy: -51.773 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -48.370 flat angles P-C4'-P energy: -24.797 tors. eta vs tors. theta energy: -67.965 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 269 Temperature: 1.000000 Total energy: -704.559877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.559877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.559877 (E_RNA) where: Base-Base interactions energy: -484.061 where: short stacking energy: -209.495 Base-Backbone interact. energy: -0.899 local terms energy: -219.600216 where: bonds (distance) C4'-P energy: -40.442 bonds (distance) P-C4' energy: -43.997 flat angles C4'-P-C4' energy: -43.748 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -62.286 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 269 Temperature: 1.050000 Total energy: -713.034804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.034804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.034804 (E_RNA) where: Base-Base interactions energy: -488.070 where: short stacking energy: -207.956 Base-Backbone interact. energy: -0.743 local terms energy: -224.221884 where: bonds (distance) C4'-P energy: -33.709 bonds (distance) P-C4' energy: -39.822 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -35.502 tors. eta vs tors. theta energy: -65.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 269 Temperature: 1.100000 Total energy: -628.008969 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.008969 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.008969 (E_RNA) where: Base-Base interactions energy: -423.788 where: short stacking energy: -180.790 Base-Backbone interact. energy: -0.351 local terms energy: -203.870537 where: bonds (distance) C4'-P energy: -47.810 bonds (distance) P-C4' energy: -44.625 flat angles C4'-P-C4' energy: -36.482 flat angles P-C4'-P energy: -25.052 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: 6, replica: 4 ===================================== Write number: 269 Temperature: 1.150000 Total energy: -584.879505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.879505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.879505 (E_RNA) where: Base-Base interactions energy: -394.759 where: short stacking energy: -184.695 Base-Backbone interact. energy: -0.385 local terms energy: -189.735779 where: bonds (distance) C4'-P energy: -33.547 bonds (distance) P-C4' energy: -36.915 flat angles C4'-P-C4' energy: -44.039 flat angles P-C4'-P energy: -20.631 tors. eta vs tors. theta energy: -54.603 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: 7, replica: 7 ===================================== Write number: 269 Temperature: 1.200000 Total energy: -465.753979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.753979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.753979 (E_RNA) where: Base-Base interactions energy: -298.433 where: short stacking energy: -128.659 Base-Backbone interact. energy: -1.259 local terms energy: -166.061539 where: bonds (distance) C4'-P energy: -33.345 bonds (distance) P-C4' energy: -37.409 flat angles C4'-P-C4' energy: -37.614 flat angles P-C4'-P energy: -19.963 tors. eta vs tors. theta energy: -37.730 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: 1 ===================================== Write number: 269 Temperature: 1.250000 Total energy: -317.307101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.307101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.307101 (E_RNA) where: Base-Base interactions energy: -188.659 where: short stacking energy: -101.976 Base-Backbone interact. energy: -0.107 local terms energy: -128.541491 where: bonds (distance) C4'-P energy: -37.886 bonds (distance) P-C4' energy: -33.749 flat angles C4'-P-C4' energy: -34.311 flat angles P-C4'-P energy: -19.201 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: 9, replica: 2 ===================================== Write number: 269 Temperature: 1.300000 Total energy: -288.275389 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.275389 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.275389 (E_RNA) where: Base-Base interactions energy: -139.579 where: short stacking energy: -91.087 Base-Backbone interact. energy: 1.291 local terms energy: -149.986905 where: bonds (distance) C4'-P energy: -37.116 bonds (distance) P-C4' energy: -33.206 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -27.590 tors. eta vs tors. theta energy: -8.574 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: 10, replica: 5 ===================================== Write number: 269 Temperature: 1.350000 Total energy: -271.653371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.653371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.653371 (E_RNA) where: Base-Base interactions energy: -137.564 where: short stacking energy: -73.660 Base-Backbone interact. energy: 0.249 local terms energy: -134.338947 where: bonds (distance) C4'-P energy: -38.375 bonds (distance) P-C4' energy: -42.520 flat angles C4'-P-C4' energy: -34.593 flat angles P-C4'-P energy: -19.350 tors. eta vs tors. theta energy: 0.499 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: 1, replica: 3 ===================================== Write number: 270 Temperature: 0.900000 Total energy: -783.466760 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.466760 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.466760 (E_RNA) where: Base-Base interactions energy: -540.801 where: short stacking energy: -226.252 Base-Backbone interact. energy: -1.795 local terms energy: -240.871264 where: bonds (distance) C4'-P energy: -40.809 bonds (distance) P-C4' energy: -48.351 flat angles C4'-P-C4' energy: -54.094 flat angles P-C4'-P energy: -34.464 tors. eta vs tors. theta energy: -63.153 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: 10 ===================================== Write number: 270 Temperature: 0.950000 Total energy: -750.292785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.292785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.292785 (E_RNA) where: Base-Base interactions energy: -518.810 where: short stacking energy: -223.869 Base-Backbone interact. energy: -1.012 local terms energy: -230.470169 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -41.988 flat angles C4'-P-C4' energy: -45.498 flat angles P-C4'-P energy: -33.550 tors. eta vs tors. theta energy: -67.141 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: 3, replica: 8 ===================================== Write number: 270 Temperature: 1.000000 Total energy: -740.887430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.887430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.887430 (E_RNA) where: Base-Base interactions energy: -493.486 where: short stacking energy: -215.816 Base-Backbone interact. energy: -0.655 local terms energy: -246.746735 where: bonds (distance) C4'-P energy: -46.531 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -53.604 flat angles P-C4'-P energy: -33.180 tors. eta vs tors. theta energy: -65.444 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: 6 ===================================== Write number: 270 Temperature: 1.050000 Total energy: -705.482217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.482217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.482217 (E_RNA) where: Base-Base interactions energy: -480.010 where: short stacking energy: -216.385 Base-Backbone interact. energy: -1.329 local terms energy: -224.142901 where: bonds (distance) C4'-P energy: -43.186 bonds (distance) P-C4' energy: -46.146 flat angles C4'-P-C4' energy: -45.708 flat angles P-C4'-P energy: -29.629 tors. eta vs tors. theta energy: -59.474 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: 270 Temperature: 1.100000 Total energy: -633.558866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.558866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.558866 (E_RNA) where: Base-Base interactions energy: -427.064 where: short stacking energy: -194.436 Base-Backbone interact. energy: -0.556 local terms energy: -205.939184 where: bonds (distance) C4'-P energy: -36.934 bonds (distance) P-C4' energy: -41.457 flat angles C4'-P-C4' energy: -43.053 flat angles P-C4'-P energy: -32.128 tors. eta vs tors. theta energy: -52.368 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: 270 Temperature: 1.150000 Total energy: -582.604439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.604439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.604439 (E_RNA) where: Base-Base interactions energy: -396.838 where: short stacking energy: -178.677 Base-Backbone interact. energy: -1.042 local terms energy: -184.724731 where: bonds (distance) C4'-P energy: -35.743 bonds (distance) P-C4' energy: -31.530 flat angles C4'-P-C4' energy: -44.016 flat angles P-C4'-P energy: -26.366 tors. eta vs tors. theta energy: -47.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 270 Temperature: 1.200000 Total energy: -493.181807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.181807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.181807 (E_RNA) where: Base-Base interactions energy: -329.685 where: short stacking energy: -144.229 Base-Backbone interact. energy: -0.613 local terms energy: -162.883824 where: bonds (distance) C4'-P energy: -27.572 bonds (distance) P-C4' energy: -42.837 flat angles C4'-P-C4' energy: -36.491 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -24.261 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: 270 Temperature: 1.250000 Total energy: -330.340245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -330.340245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -330.340245 (E_RNA) where: Base-Base interactions energy: -185.459 where: short stacking energy: -99.992 Base-Backbone interact. energy: -0.864 local terms energy: -144.016935 where: bonds (distance) C4'-P energy: -32.859 bonds (distance) P-C4' energy: -30.972 flat angles C4'-P-C4' energy: -39.426 flat angles P-C4'-P energy: -29.057 tors. eta vs tors. theta energy: -11.703 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: 270 Temperature: 1.300000 Total energy: -303.879393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -303.879393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -303.879393 (E_RNA) where: Base-Base interactions energy: -153.678 where: short stacking energy: -83.789 Base-Backbone interact. energy: -0.158 local terms energy: -150.043615 where: bonds (distance) C4'-P energy: -31.129 bonds (distance) P-C4' energy: -37.744 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -29.645 tors. eta vs tors. theta energy: -14.006 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: 10, replica: 2 ===================================== Write number: 270 Temperature: 1.350000 Total energy: -261.322843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.322843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.322843 (E_RNA) where: Base-Base interactions energy: -143.723 where: short stacking energy: -70.511 Base-Backbone interact. energy: 0.564 local terms energy: -118.163143 where: bonds (distance) C4'-P energy: -37.958 bonds (distance) P-C4' energy: -40.969 flat angles C4'-P-C4' energy: -33.761 flat angles P-C4'-P energy: -5.360 tors. eta vs tors. theta energy: -0.115 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: 271 Temperature: 0.900000 Total energy: -768.918186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.918186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.918186 (E_RNA) where: Base-Base interactions energy: -526.098 where: short stacking energy: -212.949 Base-Backbone interact. energy: -0.604 local terms energy: -242.215534 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -46.800 flat angles C4'-P-C4' energy: -48.535 flat angles P-C4'-P energy: -34.456 tors. eta vs tors. theta energy: -65.111 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: 8 ===================================== Write number: 271 Temperature: 0.950000 Total energy: -742.809960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.809960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.809960 (E_RNA) where: Base-Base interactions energy: -494.555 where: short stacking energy: -225.421 Base-Backbone interact. energy: -1.381 local terms energy: -246.873983 where: bonds (distance) C4'-P energy: -46.549 bonds (distance) P-C4' energy: -44.612 flat angles C4'-P-C4' energy: -56.660 flat angles P-C4'-P energy: -30.245 tors. eta vs tors. theta energy: -68.808 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: 3, replica: 10 ===================================== Write number: 271 Temperature: 1.000000 Total energy: -744.571926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.571926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.571926 (E_RNA) where: Base-Base interactions energy: -506.275 where: short stacking energy: -210.355 Base-Backbone interact. energy: -0.800 local terms energy: -237.496872 where: bonds (distance) C4'-P energy: -47.777 bonds (distance) P-C4' energy: -45.953 flat angles C4'-P-C4' energy: -49.809 flat angles P-C4'-P energy: -24.882 tors. eta vs tors. theta energy: -69.076 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 271 Temperature: 1.050000 Total energy: -676.633304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.633304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.633304 (E_RNA) where: Base-Base interactions energy: -470.229 where: short stacking energy: -216.952 Base-Backbone interact. energy: -0.177 local terms energy: -206.226738 where: bonds (distance) C4'-P energy: -39.148 bonds (distance) P-C4' energy: -45.383 flat angles C4'-P-C4' energy: -37.452 flat angles P-C4'-P energy: -26.970 tors. eta vs tors. theta energy: -57.274 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: 9 ===================================== Write number: 271 Temperature: 1.100000 Total energy: -622.295736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.295736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.295736 (E_RNA) where: Base-Base interactions energy: -418.753 where: short stacking energy: -191.077 Base-Backbone interact. energy: -0.054 local terms energy: -203.489168 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -44.397 flat angles P-C4'-P energy: -25.556 tors. eta vs tors. theta energy: -54.528 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: 4 ===================================== Write number: 271 Temperature: 1.150000 Total energy: -609.269702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.269702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.269702 (E_RNA) where: Base-Base interactions energy: -393.436 where: short stacking energy: -186.951 Base-Backbone interact. energy: -1.320 local terms energy: -214.513666 where: bonds (distance) C4'-P energy: -41.862 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -42.374 flat angles P-C4'-P energy: -34.240 tors. eta vs tors. theta energy: -53.618 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: 7 ===================================== Write number: 271 Temperature: 1.200000 Total energy: -515.493743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.493743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.493743 (E_RNA) where: Base-Base interactions energy: -325.476 where: short stacking energy: -131.291 Base-Backbone interact. energy: -2.166 local terms energy: -187.852548 where: bonds (distance) C4'-P energy: -42.734 bonds (distance) P-C4' energy: -37.596 flat angles C4'-P-C4' energy: -33.400 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -38.374 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: 8, replica: 1 ===================================== Write number: 271 Temperature: 1.250000 Total energy: -336.683792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -336.683792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -336.683792 (E_RNA) where: Base-Base interactions energy: -183.384 where: short stacking energy: -100.356 Base-Backbone interact. energy: -0.069 local terms energy: -153.230963 where: bonds (distance) C4'-P energy: -37.592 bonds (distance) P-C4' energy: -41.816 flat angles C4'-P-C4' energy: -40.109 flat angles P-C4'-P energy: -18.528 tors. eta vs tors. theta energy: -15.186 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: 9, replica: 5 ===================================== Write number: 271 Temperature: 1.300000 Total energy: -272.288768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.288768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.288768 (E_RNA) where: Base-Base interactions energy: -132.202 where: short stacking energy: -83.721 Base-Backbone interact. energy: 0.232 local terms energy: -140.317980 where: bonds (distance) C4'-P energy: -33.978 bonds (distance) P-C4' energy: -41.286 flat angles C4'-P-C4' energy: -36.196 flat angles P-C4'-P energy: -24.086 tors. eta vs tors. theta energy: -4.772 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: 10, replica: 2 ===================================== Write number: 271 Temperature: 1.350000 Total energy: -274.587354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.587354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.587354 (E_RNA) where: Base-Base interactions energy: -144.071 where: short stacking energy: -78.328 Base-Backbone interact. energy: 0.074 local terms energy: -130.589826 where: bonds (distance) C4'-P energy: -30.794 bonds (distance) P-C4' energy: -40.616 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -16.083 tors. eta vs tors. theta energy: 1.263 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: 1, replica: 8 ===================================== Write number: 272 Temperature: 0.900000 Total energy: -766.792272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.792272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.792272 (E_RNA) where: Base-Base interactions energy: -525.734 where: short stacking energy: -237.569 Base-Backbone interact. energy: -0.915 local terms energy: -240.143186 where: bonds (distance) C4'-P energy: -40.744 bonds (distance) P-C4' energy: -41.884 flat angles C4'-P-C4' energy: -51.840 flat angles P-C4'-P energy: -39.037 tors. eta vs tors. theta energy: -66.639 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: 2, replica: 3 ===================================== Write number: 272 Temperature: 0.950000 Total energy: -746.983774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.983774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.983774 (E_RNA) where: Base-Base interactions energy: -520.268 where: short stacking energy: -217.170 Base-Backbone interact. energy: -0.087 local terms energy: -226.628409 where: bonds (distance) C4'-P energy: -41.669 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -44.951 flat angles P-C4'-P energy: -29.930 tors. eta vs tors. theta energy: -64.516 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: 3, replica: 10 ===================================== Write number: 272 Temperature: 1.000000 Total energy: -726.900989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.900989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.900989 (E_RNA) where: Base-Base interactions energy: -492.883 where: short stacking energy: -216.603 Base-Backbone interact. energy: 0.132 local terms energy: -234.149838 where: bonds (distance) C4'-P energy: -44.625 bonds (distance) P-C4' energy: -43.024 flat angles C4'-P-C4' energy: -42.282 flat angles P-C4'-P energy: -36.126 tors. eta vs tors. theta energy: -68.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 272 Temperature: 1.050000 Total energy: -691.495777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.495777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.495777 (E_RNA) where: Base-Base interactions energy: -467.794 where: short stacking energy: -197.447 Base-Backbone interact. energy: 0.006 local terms energy: -223.708023 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -41.998 flat angles C4'-P-C4' energy: -42.435 flat angles P-C4'-P energy: -34.034 tors. eta vs tors. theta energy: -58.311 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: 272 Temperature: 1.100000 Total energy: -599.409188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.409188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.409188 (E_RNA) where: Base-Base interactions energy: -401.709 where: short stacking energy: -171.474 Base-Backbone interact. energy: -1.051 local terms energy: -196.648930 where: bonds (distance) C4'-P energy: -39.845 bonds (distance) P-C4' energy: -42.736 flat angles C4'-P-C4' energy: -43.058 flat angles P-C4'-P energy: -33.426 tors. eta vs tors. theta energy: -37.584 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 272 Temperature: 1.150000 Total energy: -579.650214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.650214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.650214 (E_RNA) where: Base-Base interactions energy: -378.146 where: short stacking energy: -191.506 Base-Backbone interact. energy: -1.589 local terms energy: -199.914641 where: bonds (distance) C4'-P energy: -40.549 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -50.202 flat angles P-C4'-P energy: -21.762 tors. eta vs tors. theta energy: -44.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 272 Temperature: 1.200000 Total energy: -501.028488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.028488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.028488 (E_RNA) where: Base-Base interactions energy: -334.681 where: short stacking energy: -139.478 Base-Backbone interact. energy: 0.999 local terms energy: -167.346661 where: bonds (distance) C4'-P energy: -33.904 bonds (distance) P-C4' energy: -40.423 flat angles C4'-P-C4' energy: -43.964 flat angles P-C4'-P energy: -18.858 tors. eta vs tors. theta energy: -30.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 272 Temperature: 1.250000 Total energy: -326.786264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.786264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.786264 (E_RNA) where: Base-Base interactions energy: -190.647 where: short stacking energy: -113.389 Base-Backbone interact. energy: -0.887 local terms energy: -135.252642 where: bonds (distance) C4'-P energy: -34.819 bonds (distance) P-C4' energy: -38.780 flat angles C4'-P-C4' energy: -48.007 flat angles P-C4'-P energy: -0.916 tors. eta vs tors. theta energy: -12.731 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: 9, replica: 2 ===================================== Write number: 272 Temperature: 1.300000 Total energy: -292.005427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.005427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.005427 (E_RNA) where: Base-Base interactions energy: -152.139 where: short stacking energy: -84.506 Base-Backbone interact. energy: -0.391 local terms energy: -139.475763 where: bonds (distance) C4'-P energy: -28.625 bonds (distance) P-C4' energy: -42.526 flat angles C4'-P-C4' energy: -40.581 flat angles P-C4'-P energy: -17.302 tors. eta vs tors. theta energy: -10.442 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: 10, replica: 5 ===================================== Write number: 272 Temperature: 1.350000 Total energy: -234.532718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.532718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.532718 (E_RNA) where: Base-Base interactions energy: -107.012 where: short stacking energy: -66.306 Base-Backbone interact. energy: -0.510 local terms energy: -127.010973 where: bonds (distance) C4'-P energy: -41.704 bonds (distance) P-C4' energy: -42.209 flat angles C4'-P-C4' energy: -33.616 flat angles P-C4'-P energy: -12.010 tors. eta vs tors. theta energy: 2.528 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: 8 ===================================== Write number: 273 Temperature: 0.900000 Total energy: -766.887064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.887064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.887064 (E_RNA) where: Base-Base interactions energy: -510.153 where: short stacking energy: -237.543 Base-Backbone interact. energy: -1.868 local terms energy: -254.866062 where: bonds (distance) C4'-P energy: -48.448 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -55.306 flat angles P-C4'-P energy: -37.815 tors. eta vs tors. theta energy: -69.842 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: 10 ===================================== Write number: 273 Temperature: 0.950000 Total energy: -755.467506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.467506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.467506 (E_RNA) where: Base-Base interactions energy: -518.364 where: short stacking energy: -220.246 Base-Backbone interact. energy: 0.673 local terms energy: -237.776796 where: bonds (distance) C4'-P energy: -40.401 bonds (distance) P-C4' energy: -43.647 flat angles C4'-P-C4' energy: -51.563 flat angles P-C4'-P energy: -38.959 tors. eta vs tors. theta energy: -63.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 273 Temperature: 1.000000 Total energy: -732.632532 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.632532 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.632532 (E_RNA) where: Base-Base interactions energy: -520.179 where: short stacking energy: -224.606 Base-Backbone interact. energy: 2.573 local terms energy: -215.026726 where: bonds (distance) C4'-P energy: -42.839 bonds (distance) P-C4' energy: -38.864 flat angles C4'-P-C4' energy: -44.757 flat angles P-C4'-P energy: -23.136 tors. eta vs tors. theta energy: -65.431 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: 4, replica: 6 ===================================== Write number: 273 Temperature: 1.050000 Total energy: -707.160788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.160788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.160788 (E_RNA) where: Base-Base interactions energy: -475.880 where: short stacking energy: -213.018 Base-Backbone interact. energy: -0.107 local terms energy: -231.173024 where: bonds (distance) C4'-P energy: -40.524 bonds (distance) P-C4' energy: -46.433 flat angles C4'-P-C4' energy: -53.087 flat angles P-C4'-P energy: -20.887 tors. eta vs tors. theta energy: -70.242 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: 5, replica: 9 ===================================== Write number: 273 Temperature: 1.100000 Total energy: -617.916562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.916562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.916562 (E_RNA) where: Base-Base interactions energy: -412.403 where: short stacking energy: -193.228 Base-Backbone interact. energy: -0.210 local terms energy: -205.303244 where: bonds (distance) C4'-P energy: -37.544 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -41.643 flat angles P-C4'-P energy: -29.693 tors. eta vs tors. theta energy: -51.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 273 Temperature: 1.150000 Total energy: -581.292181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.292181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.292181 (E_RNA) where: Base-Base interactions energy: -383.109 where: short stacking energy: -171.590 Base-Backbone interact. energy: -2.791 local terms energy: -195.392539 where: bonds (distance) C4'-P energy: -32.794 bonds (distance) P-C4' energy: -42.351 flat angles C4'-P-C4' energy: -46.952 flat angles P-C4'-P energy: -25.882 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: 7 ===================================== Write number: 273 Temperature: 1.200000 Total energy: -476.538105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.538105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.538105 (E_RNA) where: Base-Base interactions energy: -311.333 where: short stacking energy: -138.741 Base-Backbone interact. energy: -0.696 local terms energy: -164.509848 where: bonds (distance) C4'-P energy: -35.682 bonds (distance) P-C4' energy: -41.896 flat angles C4'-P-C4' energy: -30.402 flat angles P-C4'-P energy: -23.928 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: 1 ===================================== Write number: 273 Temperature: 1.250000 Total energy: -385.638920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.638920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.638920 (E_RNA) where: Base-Base interactions energy: -213.584 where: short stacking energy: -111.254 Base-Backbone interact. energy: -0.480 local terms energy: -171.574344 where: bonds (distance) C4'-P energy: -45.440 bonds (distance) P-C4' energy: -37.962 flat angles C4'-P-C4' energy: -43.517 flat angles P-C4'-P energy: -18.186 tors. eta vs tors. theta energy: -26.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 273 Temperature: 1.300000 Total energy: -291.078337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.078337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.078337 (E_RNA) where: Base-Base interactions energy: -165.143 where: short stacking energy: -87.959 Base-Backbone interact. energy: 0.667 local terms energy: -126.602309 where: bonds (distance) C4'-P energy: -44.141 bonds (distance) P-C4' energy: -28.794 flat angles C4'-P-C4' energy: -29.870 flat angles P-C4'-P energy: -16.903 tors. eta vs tors. theta energy: -6.895 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 273 Temperature: 1.350000 Total energy: -204.340004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.340004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.340004 (E_RNA) where: Base-Base interactions energy: -82.274 where: short stacking energy: -67.040 Base-Backbone interact. energy: -0.678 local terms energy: -121.387438 where: bonds (distance) C4'-P energy: -31.549 bonds (distance) P-C4' energy: -38.435 flat angles C4'-P-C4' energy: -35.008 flat angles P-C4'-P energy: -18.215 tors. eta vs tors. theta energy: 1.819 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: 1, replica: 8 ===================================== Write number: 274 Temperature: 0.900000 Total energy: -770.894041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.894041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.894041 (E_RNA) where: Base-Base interactions energy: -522.072 where: short stacking energy: -235.938 Base-Backbone interact. energy: -0.509 local terms energy: -248.312872 where: bonds (distance) C4'-P energy: -38.934 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -53.229 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -77.872 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: 10 ===================================== Write number: 274 Temperature: 0.950000 Total energy: -746.053176 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.053176 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.053176 (E_RNA) where: Base-Base interactions energy: -509.824 where: short stacking energy: -213.486 Base-Backbone interact. energy: -0.227 local terms energy: -236.002290 where: bonds (distance) C4'-P energy: -42.170 bonds (distance) P-C4' energy: -43.988 flat angles C4'-P-C4' energy: -48.021 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -65.135 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: 6 ===================================== Write number: 274 Temperature: 1.000000 Total energy: -718.339310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.339310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.339310 (E_RNA) where: Base-Base interactions energy: -482.138 where: short stacking energy: -218.072 Base-Backbone interact. energy: -0.694 local terms energy: -235.507367 where: bonds (distance) C4'-P energy: -43.032 bonds (distance) P-C4' energy: -41.456 flat angles C4'-P-C4' energy: -53.455 flat angles P-C4'-P energy: -32.128 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: 3 ===================================== Write number: 274 Temperature: 1.050000 Total energy: -726.867418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.867418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.867418 (E_RNA) where: Base-Base interactions energy: -496.320 where: short stacking energy: -200.788 Base-Backbone interact. energy: -1.743 local terms energy: -228.804492 where: bonds (distance) C4'-P energy: -35.823 bonds (distance) P-C4' energy: -38.665 flat angles C4'-P-C4' energy: -55.018 flat angles P-C4'-P energy: -33.556 tors. eta vs tors. theta energy: -65.743 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: 274 Temperature: 1.100000 Total energy: -631.585166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.585166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.585166 (E_RNA) where: Base-Base interactions energy: -422.655 where: short stacking energy: -197.802 Base-Backbone interact. energy: -0.365 local terms energy: -208.565285 where: bonds (distance) C4'-P energy: -44.987 bonds (distance) P-C4' energy: -39.042 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -32.207 tors. eta vs tors. theta energy: -55.541 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: 4 ===================================== Write number: 274 Temperature: 1.150000 Total energy: -562.205921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.205921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.205921 (E_RNA) where: Base-Base interactions energy: -358.834 where: short stacking energy: -173.970 Base-Backbone interact. energy: -0.297 local terms energy: -203.074119 where: bonds (distance) C4'-P energy: -45.624 bonds (distance) P-C4' energy: -37.081 flat angles C4'-P-C4' energy: -43.844 flat angles P-C4'-P energy: -28.462 tors. eta vs tors. theta energy: -48.063 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 274 Temperature: 1.200000 Total energy: -490.631660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.631660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.631660 (E_RNA) where: Base-Base interactions energy: -315.621 where: short stacking energy: -146.830 Base-Backbone interact. energy: -0.436 local terms energy: -174.574688 where: bonds (distance) C4'-P energy: -35.701 bonds (distance) P-C4' energy: -32.430 flat angles C4'-P-C4' energy: -41.708 flat angles P-C4'-P energy: -32.481 tors. eta vs tors. theta energy: -32.255 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 274 Temperature: 1.250000 Total energy: -334.385305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.385305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.385305 (E_RNA) where: Base-Base interactions energy: -178.964 where: short stacking energy: -85.472 Base-Backbone interact. energy: -0.970 local terms energy: -154.451631 where: bonds (distance) C4'-P energy: -43.643 bonds (distance) P-C4' energy: -33.345 flat angles C4'-P-C4' energy: -36.049 flat angles P-C4'-P energy: -31.120 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: 9, replica: 2 ===================================== Write number: 274 Temperature: 1.300000 Total energy: -293.523630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.523630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.523630 (E_RNA) where: Base-Base interactions energy: -150.368 where: short stacking energy: -97.730 Base-Backbone interact. energy: -2.099 local terms energy: -141.056460 where: bonds (distance) C4'-P energy: -32.704 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -35.411 flat angles P-C4'-P energy: -16.874 tors. eta vs tors. theta energy: -11.890 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: 10, replica: 5 ===================================== Write number: 274 Temperature: 1.350000 Total energy: -207.668966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.668966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.668966 (E_RNA) where: Base-Base interactions energy: -62.290 where: short stacking energy: -53.824 Base-Backbone interact. energy: 0.855 local terms energy: -146.233701 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -45.009 flat angles C4'-P-C4' energy: -33.803 flat angles P-C4'-P energy: -23.149 tors. eta vs tors. theta energy: -0.737 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: 1, replica: 8 ===================================== Write number: 275 Temperature: 0.900000 Total energy: -778.804135 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.804135 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.804135 (E_RNA) where: Base-Base interactions energy: -520.335 where: short stacking energy: -239.355 Base-Backbone interact. energy: -0.223 local terms energy: -258.246158 where: bonds (distance) C4'-P energy: -44.406 bonds (distance) P-C4' energy: -50.100 flat angles C4'-P-C4' energy: -53.002 flat angles P-C4'-P energy: -35.936 tors. eta vs tors. theta energy: -74.803 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: 10 ===================================== Write number: 275 Temperature: 0.950000 Total energy: -776.881421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.881421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.881421 (E_RNA) where: Base-Base interactions energy: -526.824 where: short stacking energy: -223.127 Base-Backbone interact. energy: -1.699 local terms energy: -248.358214 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -46.796 flat angles C4'-P-C4' energy: -49.568 flat angles P-C4'-P energy: -38.056 tors. eta vs tors. theta energy: -69.932 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: 6 ===================================== Write number: 275 Temperature: 1.000000 Total energy: -725.795864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.795864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.795864 (E_RNA) where: Base-Base interactions energy: -495.202 where: short stacking energy: -224.784 Base-Backbone interact. energy: 1.060 local terms energy: -231.654078 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -44.109 flat angles C4'-P-C4' energy: -50.148 flat angles P-C4'-P energy: -32.666 tors. eta vs tors. theta energy: -69.493 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: 4, replica: 3 ===================================== Write number: 275 Temperature: 1.050000 Total energy: -721.920437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.920437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.920437 (E_RNA) where: Base-Base interactions energy: -500.369 where: short stacking energy: -228.245 Base-Backbone interact. energy: 1.244 local terms energy: -222.794819 where: bonds (distance) C4'-P energy: -46.410 bonds (distance) P-C4' energy: -42.219 flat angles C4'-P-C4' energy: -43.819 flat angles P-C4'-P energy: -31.928 tors. eta vs tors. theta energy: -58.419 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: 5, replica: 9 ===================================== Write number: 275 Temperature: 1.100000 Total energy: -640.188626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.188626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.188626 (E_RNA) where: Base-Base interactions energy: -424.630 where: short stacking energy: -189.756 Base-Backbone interact. energy: 4.896 local terms energy: -220.454717 where: bonds (distance) C4'-P energy: -40.071 bonds (distance) P-C4' energy: -46.056 flat angles C4'-P-C4' energy: -46.067 flat angles P-C4'-P energy: -33.004 tors. eta vs tors. theta energy: -55.256 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: 275 Temperature: 1.150000 Total energy: -585.142773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.142773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.142773 (E_RNA) where: Base-Base interactions energy: -360.067 where: short stacking energy: -167.545 Base-Backbone interact. energy: -0.352 local terms energy: -224.724404 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -51.949 flat angles C4'-P-C4' energy: -53.756 flat angles P-C4'-P energy: -27.490 tors. eta vs tors. theta energy: -52.571 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 275 Temperature: 1.200000 Total energy: -507.204858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.204858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.204858 (E_RNA) where: Base-Base interactions energy: -329.368 where: short stacking energy: -148.212 Base-Backbone interact. energy: -0.853 local terms energy: -176.984088 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -37.669 flat angles C4'-P-C4' energy: -49.695 flat angles P-C4'-P energy: -24.544 tors. eta vs tors. theta energy: -34.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 275 Temperature: 1.250000 Total energy: -338.114573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.114573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.114573 (E_RNA) where: Base-Base interactions energy: -174.920 where: short stacking energy: -83.656 Base-Backbone interact. energy: -0.317 local terms energy: -162.877944 where: bonds (distance) C4'-P energy: -38.466 bonds (distance) P-C4' energy: -46.959 flat angles C4'-P-C4' energy: -42.211 flat angles P-C4'-P energy: -28.263 tors. eta vs tors. theta energy: -6.979 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: 9, replica: 2 ===================================== Write number: 275 Temperature: 1.300000 Total energy: -273.515167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.515167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.515167 (E_RNA) where: Base-Base interactions energy: -147.166 where: short stacking energy: -98.344 Base-Backbone interact. energy: 0.804 local terms energy: -127.153443 where: bonds (distance) C4'-P energy: -28.108 bonds (distance) P-C4' energy: -41.856 flat angles C4'-P-C4' energy: -29.416 flat angles P-C4'-P energy: -16.956 tors. eta vs tors. theta energy: -10.816 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: 10, replica: 5 ===================================== Write number: 275 Temperature: 1.350000 Total energy: -190.867938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.867938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.867938 (E_RNA) where: Base-Base interactions energy: -71.339 where: short stacking energy: -50.954 Base-Backbone interact. energy: 1.141 local terms energy: -120.670470 where: bonds (distance) C4'-P energy: -32.288 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -25.236 flat angles P-C4'-P energy: -17.860 tors. eta vs tors. theta energy: 2.949 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: 8 ===================================== Write number: 276 Temperature: 0.900000 Total energy: -764.759820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.759820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.759820 (E_RNA) where: Base-Base interactions energy: -510.438 where: short stacking energy: -227.128 Base-Backbone interact. energy: -0.127 local terms energy: -254.194975 where: bonds (distance) C4'-P energy: -49.834 bonds (distance) P-C4' energy: -50.515 flat angles C4'-P-C4' energy: -50.194 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -70.773 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 276 Temperature: 0.950000 Total energy: -754.049418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.049418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.049418 (E_RNA) where: Base-Base interactions energy: -512.554 where: short stacking energy: -217.001 Base-Backbone interact. energy: 0.219 local terms energy: -241.714269 where: bonds (distance) C4'-P energy: -41.791 bonds (distance) P-C4' energy: -47.368 flat angles C4'-P-C4' energy: -53.054 flat angles P-C4'-P energy: -30.182 tors. eta vs tors. theta energy: -69.319 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: 276 Temperature: 1.000000 Total energy: -719.549736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.549736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.549736 (E_RNA) where: Base-Base interactions energy: -480.749 where: short stacking energy: -218.598 Base-Backbone interact. energy: -0.083 local terms energy: -238.718288 where: bonds (distance) C4'-P energy: -45.042 bonds (distance) P-C4' energy: -37.375 flat angles C4'-P-C4' energy: -52.935 flat angles P-C4'-P energy: -31.969 tors. eta vs tors. theta energy: -71.397 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: 4, replica: 3 ===================================== Write number: 276 Temperature: 1.050000 Total energy: -693.299687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.299687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.299687 (E_RNA) where: Base-Base interactions energy: -469.922 where: short stacking energy: -207.576 Base-Backbone interact. energy: -0.181 local terms energy: -223.196145 where: bonds (distance) C4'-P energy: -41.580 bonds (distance) P-C4' energy: -45.308 flat angles C4'-P-C4' energy: -44.334 flat angles P-C4'-P energy: -28.477 tors. eta vs tors. theta energy: -63.498 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 276 Temperature: 1.100000 Total energy: -619.088914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.088914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.088914 (E_RNA) where: Base-Base interactions energy: -408.721 where: short stacking energy: -192.215 Base-Backbone interact. energy: -1.103 local terms energy: -209.265131 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -43.230 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -27.631 tors. eta vs tors. theta energy: -54.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 276 Temperature: 1.150000 Total energy: -573.684876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.684876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.684876 (E_RNA) where: Base-Base interactions energy: -369.440 where: short stacking energy: -164.545 Base-Backbone interact. energy: 1.524 local terms energy: -205.769093 where: bonds (distance) C4'-P energy: -37.068 bonds (distance) P-C4' energy: -43.581 flat angles C4'-P-C4' energy: -47.302 flat angles P-C4'-P energy: -29.851 tors. eta vs tors. theta energy: -47.967 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: 7 ===================================== Write number: 276 Temperature: 1.200000 Total energy: -538.256951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -538.256951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -538.256951 (E_RNA) where: Base-Base interactions energy: -344.422 where: short stacking energy: -153.313 Base-Backbone interact. energy: 1.827 local terms energy: -195.662532 where: bonds (distance) C4'-P energy: -36.544 bonds (distance) P-C4' energy: -39.669 flat angles C4'-P-C4' energy: -49.682 flat angles P-C4'-P energy: -34.501 tors. eta vs tors. theta energy: -35.266 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: 8, replica: 1 ===================================== Write number: 276 Temperature: 1.250000 Total energy: -324.406261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.406261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.406261 (E_RNA) where: Base-Base interactions energy: -189.632 where: short stacking energy: -92.738 Base-Backbone interact. energy: -0.888 local terms energy: -133.885775 where: bonds (distance) C4'-P energy: -36.148 bonds (distance) P-C4' energy: -34.674 flat angles C4'-P-C4' energy: -34.884 flat angles P-C4'-P energy: -17.336 tors. eta vs tors. theta energy: -10.842 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: 9, replica: 2 ===================================== Write number: 276 Temperature: 1.300000 Total energy: -283.159959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.159959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.159959 (E_RNA) where: Base-Base interactions energy: -151.228 where: short stacking energy: -93.447 Base-Backbone interact. energy: 0.860 local terms energy: -132.792132 where: bonds (distance) C4'-P energy: -35.116 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -35.650 flat angles P-C4'-P energy: -14.590 tors. eta vs tors. theta energy: -8.100 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: 10, replica: 5 ===================================== Write number: 276 Temperature: 1.350000 Total energy: -199.400978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.400978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.400978 (E_RNA) where: Base-Base interactions energy: -66.620 where: short stacking energy: -60.121 Base-Backbone interact. energy: -0.120 local terms energy: -132.661316 where: bonds (distance) C4'-P energy: -38.247 bonds (distance) P-C4' energy: -42.879 flat angles C4'-P-C4' energy: -34.753 flat angles P-C4'-P energy: -20.970 tors. eta vs tors. theta energy: 4.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 277 Temperature: 0.900000 Total energy: -758.560666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.560666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.560666 (E_RNA) where: Base-Base interactions energy: -508.872 where: short stacking energy: -236.245 Base-Backbone interact. energy: 0.082 local terms energy: -249.770250 where: bonds (distance) C4'-P energy: -38.253 bonds (distance) P-C4' energy: -47.648 flat angles C4'-P-C4' energy: -49.990 flat angles P-C4'-P energy: -41.044 tors. eta vs tors. theta energy: -72.835 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: 2, replica: 10 ===================================== Write number: 277 Temperature: 0.950000 Total energy: -745.506050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.506050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.506050 (E_RNA) where: Base-Base interactions energy: -515.387 where: short stacking energy: -216.797 Base-Backbone interact. energy: -0.224 local terms energy: -229.894778 where: bonds (distance) C4'-P energy: -42.449 bonds (distance) P-C4' energy: -47.658 flat angles C4'-P-C4' energy: -45.283 flat angles P-C4'-P energy: -32.516 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: 3, replica: 6 ===================================== Write number: 277 Temperature: 1.000000 Total energy: -716.359922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.359922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.359922 (E_RNA) where: Base-Base interactions energy: -485.775 where: short stacking energy: -214.504 Base-Backbone interact. energy: -0.378 local terms energy: -230.206476 where: bonds (distance) C4'-P energy: -39.238 bonds (distance) P-C4' energy: -46.973 flat angles C4'-P-C4' energy: -49.487 flat angles P-C4'-P energy: -31.921 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: 4, replica: 3 ===================================== Write number: 277 Temperature: 1.050000 Total energy: -705.424894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.424894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.424894 (E_RNA) where: Base-Base interactions energy: -488.445 where: short stacking energy: -207.165 Base-Backbone interact. energy: 0.205 local terms energy: -217.184651 where: bonds (distance) C4'-P energy: -46.206 bonds (distance) P-C4' energy: -39.135 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -28.983 tors. eta vs tors. theta energy: -60.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 277 Temperature: 1.100000 Total energy: -622.533564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.533564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.533564 (E_RNA) where: Base-Base interactions energy: -422.648 where: short stacking energy: -165.068 Base-Backbone interact. energy: 0.892 local terms energy: -200.778141 where: bonds (distance) C4'-P energy: -43.274 bonds (distance) P-C4' energy: -46.751 flat angles C4'-P-C4' energy: -40.463 flat angles P-C4'-P energy: -25.621 tors. eta vs tors. theta energy: -44.669 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 277 Temperature: 1.150000 Total energy: -565.179887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.179887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.179887 (E_RNA) where: Base-Base interactions energy: -371.290 where: short stacking energy: -165.722 Base-Backbone interact. energy: 0.893 local terms energy: -194.782957 where: bonds (distance) C4'-P energy: -43.832 bonds (distance) P-C4' energy: -41.576 flat angles C4'-P-C4' energy: -50.682 flat angles P-C4'-P energy: -17.752 tors. eta vs tors. theta energy: -40.941 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: 7, replica: 7 ===================================== Write number: 277 Temperature: 1.200000 Total energy: -499.595629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.595629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.595629 (E_RNA) where: Base-Base interactions energy: -327.602 where: short stacking energy: -123.204 Base-Backbone interact. energy: -2.832 local terms energy: -169.161858 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -35.636 flat angles C4'-P-C4' energy: -43.991 flat angles P-C4'-P energy: -28.361 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: 2 ===================================== Write number: 277 Temperature: 1.250000 Total energy: -289.534779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.534779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.534779 (E_RNA) where: Base-Base interactions energy: -161.887 where: short stacking energy: -110.003 Base-Backbone interact. energy: -1.281 local terms energy: -126.367017 where: bonds (distance) C4'-P energy: -30.752 bonds (distance) P-C4' energy: -31.076 flat angles C4'-P-C4' energy: -34.190 flat angles P-C4'-P energy: -17.721 tors. eta vs tors. theta energy: -12.628 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: 9, replica: 1 ===================================== Write number: 277 Temperature: 1.300000 Total energy: -283.435982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.435982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.435982 (E_RNA) where: Base-Base interactions energy: -146.160 where: short stacking energy: -84.392 Base-Backbone interact. energy: 0.520 local terms energy: -137.795997 where: bonds (distance) C4'-P energy: -20.036 bonds (distance) P-C4' energy: -41.371 flat angles C4'-P-C4' energy: -33.561 flat angles P-C4'-P energy: -31.249 tors. eta vs tors. theta energy: -11.577 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: 5 ===================================== Write number: 277 Temperature: 1.350000 Total energy: -201.219473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.219473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.219473 (E_RNA) where: Base-Base interactions energy: -87.780 where: short stacking energy: -62.246 Base-Backbone interact. energy: 0.258 local terms energy: -113.698116 where: bonds (distance) C4'-P energy: -37.411 bonds (distance) P-C4' energy: -37.427 flat angles C4'-P-C4' energy: -18.071 flat angles P-C4'-P energy: -23.885 tors. eta vs tors. theta energy: 3.096 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: 1, replica: 10 ===================================== Write number: 278 Temperature: 0.900000 Total energy: -755.330348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.330348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.330348 (E_RNA) where: Base-Base interactions energy: -511.536 where: short stacking energy: -215.612 Base-Backbone interact. energy: -0.818 local terms energy: -242.975983 where: bonds (distance) C4'-P energy: -45.324 bonds (distance) P-C4' energy: -49.768 flat angles C4'-P-C4' energy: -42.958 flat angles P-C4'-P energy: -36.808 tors. eta vs tors. theta energy: -68.118 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: 2, replica: 8 ===================================== Write number: 278 Temperature: 0.950000 Total energy: -749.304040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.304040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.304040 (E_RNA) where: Base-Base interactions energy: -499.556 where: short stacking energy: -226.522 Base-Backbone interact. energy: -0.084 local terms energy: -249.664309 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -48.501 flat angles C4'-P-C4' energy: -53.505 flat angles P-C4'-P energy: -39.622 tors. eta vs tors. theta energy: -70.035 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: 3, replica: 3 ===================================== Write number: 278 Temperature: 1.000000 Total energy: -719.719947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.719947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.719947 (E_RNA) where: Base-Base interactions energy: -494.794 where: short stacking energy: -210.363 Base-Backbone interact. energy: 0.065 local terms energy: -224.990651 where: bonds (distance) C4'-P energy: -50.564 bonds (distance) P-C4' energy: -43.398 flat angles C4'-P-C4' energy: -41.509 flat angles P-C4'-P energy: -31.169 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: 6 ===================================== Write number: 278 Temperature: 1.050000 Total energy: -689.968153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.968153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.968153 (E_RNA) where: Base-Base interactions energy: -477.659 where: short stacking energy: -206.609 Base-Backbone interact. energy: -0.350 local terms energy: -211.959381 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -29.671 flat angles C4'-P-C4' energy: -46.495 flat angles P-C4'-P energy: -33.388 tors. eta vs tors. theta energy: -61.825 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: 278 Temperature: 1.100000 Total energy: -614.481947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.481947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.481947 (E_RNA) where: Base-Base interactions energy: -412.149 where: short stacking energy: -196.831 Base-Backbone interact. energy: -0.263 local terms energy: -202.070398 where: bonds (distance) C4'-P energy: -40.756 bonds (distance) P-C4' energy: -42.941 flat angles C4'-P-C4' energy: -38.227 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -54.120 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: 6, replica: 4 ===================================== Write number: 278 Temperature: 1.150000 Total energy: -568.566160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.566160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.566160 (E_RNA) where: Base-Base interactions energy: -386.572 where: short stacking energy: -154.276 Base-Backbone interact. energy: -0.485 local terms energy: -181.509059 where: bonds (distance) C4'-P energy: -23.997 bonds (distance) P-C4' energy: -33.484 flat angles C4'-P-C4' energy: -51.802 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -42.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 278 Temperature: 1.200000 Total energy: -486.862488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.862488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.862488 (E_RNA) where: Base-Base interactions energy: -309.721 where: short stacking energy: -139.011 Base-Backbone interact. energy: -0.467 local terms energy: -176.674219 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -34.447 flat angles C4'-P-C4' energy: -38.038 flat angles P-C4'-P energy: -24.258 tors. eta vs tors. theta energy: -37.748 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: 2 ===================================== Write number: 278 Temperature: 1.250000 Total energy: -327.376799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.376799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.376799 (E_RNA) where: Base-Base interactions energy: -159.236 where: short stacking energy: -93.045 Base-Backbone interact. energy: -1.095 local terms energy: -167.045716 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -39.232 flat angles C4'-P-C4' energy: -39.616 flat angles P-C4'-P energy: -34.338 tors. eta vs tors. theta energy: -15.733 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: 9, replica: 1 ===================================== Write number: 278 Temperature: 1.300000 Total energy: -283.422691 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.422691 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.422691 (E_RNA) where: Base-Base interactions energy: -140.162 where: short stacking energy: -90.242 Base-Backbone interact. energy: -0.350 local terms energy: -142.911307 where: bonds (distance) C4'-P energy: -28.395 bonds (distance) P-C4' energy: -35.978 flat angles C4'-P-C4' energy: -43.389 flat angles P-C4'-P energy: -17.634 tors. eta vs tors. theta energy: -17.515 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: 278 Temperature: 1.350000 Total energy: -198.333748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.333748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.333748 (E_RNA) where: Base-Base interactions energy: -48.798 where: short stacking energy: -49.211 Base-Backbone interact. energy: -0.286 local terms energy: -149.250104 where: bonds (distance) C4'-P energy: -41.410 bonds (distance) P-C4' energy: -33.034 flat angles C4'-P-C4' energy: -38.981 flat angles P-C4'-P energy: -29.001 tors. eta vs tors. theta energy: -6.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 279 Temperature: 0.900000 Total energy: -766.112338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.112338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.112338 (E_RNA) where: Base-Base interactions energy: -525.101 where: short stacking energy: -228.596 Base-Backbone interact. energy: -0.325 local terms energy: -240.685657 where: bonds (distance) C4'-P energy: -43.989 bonds (distance) P-C4' energy: -45.887 flat angles C4'-P-C4' energy: -50.170 flat angles P-C4'-P energy: -28.205 tors. eta vs tors. theta energy: -72.435 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: 8 ===================================== Write number: 279 Temperature: 0.950000 Total energy: -774.542933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.542933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.542933 (E_RNA) where: Base-Base interactions energy: -525.973 where: short stacking energy: -241.129 Base-Backbone interact. energy: -1.028 local terms energy: -247.541884 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -42.051 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -39.177 tors. eta vs tors. theta energy: -72.919 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 279 Temperature: 1.000000 Total energy: -734.437090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.437090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.437090 (E_RNA) where: Base-Base interactions energy: -507.432 where: short stacking energy: -213.213 Base-Backbone interact. energy: -0.468 local terms energy: -226.537204 where: bonds (distance) C4'-P energy: -35.360 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -47.881 flat angles P-C4'-P energy: -27.195 tors. eta vs tors. theta energy: -70.760 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: 4, replica: 6 ===================================== Write number: 279 Temperature: 1.050000 Total energy: -682.721024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.721024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.721024 (E_RNA) where: Base-Base interactions energy: -455.722 where: short stacking energy: -197.970 Base-Backbone interact. energy: 0.095 local terms energy: -227.093228 where: bonds (distance) C4'-P energy: -40.251 bonds (distance) P-C4' energy: -51.554 flat angles C4'-P-C4' energy: -49.804 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -59.168 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: 279 Temperature: 1.100000 Total energy: -620.023071 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.023071 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.023071 (E_RNA) where: Base-Base interactions energy: -410.086 where: short stacking energy: -193.424 Base-Backbone interact. energy: -1.809 local terms energy: -208.128484 where: bonds (distance) C4'-P energy: -37.867 bonds (distance) P-C4' energy: -46.524 flat angles C4'-P-C4' energy: -40.473 flat angles P-C4'-P energy: -32.399 tors. eta vs tors. theta energy: -50.866 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: 279 Temperature: 1.150000 Total energy: -565.286873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.286873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.286873 (E_RNA) where: Base-Base interactions energy: -355.223 where: short stacking energy: -159.793 Base-Backbone interact. energy: -0.099 local terms energy: -209.964083 where: bonds (distance) C4'-P energy: -45.876 bonds (distance) P-C4' energy: -35.427 flat angles C4'-P-C4' energy: -48.306 flat angles P-C4'-P energy: -34.891 tors. eta vs tors. theta energy: -45.465 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: 7, replica: 7 ===================================== Write number: 279 Temperature: 1.200000 Total energy: -518.369885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -518.369885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -518.369885 (E_RNA) where: Base-Base interactions energy: -319.824 where: short stacking energy: -133.017 Base-Backbone interact. energy: -1.045 local terms energy: -197.500002 where: bonds (distance) C4'-P energy: -49.613 bonds (distance) P-C4' energy: -39.712 flat angles C4'-P-C4' energy: -40.874 flat angles P-C4'-P energy: -26.851 tors. eta vs tors. theta energy: -40.450 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: 1 ===================================== Write number: 279 Temperature: 1.250000 Total energy: -310.707441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.707441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.707441 (E_RNA) where: Base-Base interactions energy: -165.531 where: short stacking energy: -82.459 Base-Backbone interact. energy: 0.914 local terms energy: -146.090257 where: bonds (distance) C4'-P energy: -41.963 bonds (distance) P-C4' energy: -46.500 flat angles C4'-P-C4' energy: -26.832 flat angles P-C4'-P energy: -30.485 tors. eta vs tors. theta energy: -0.311 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: 2 ===================================== Write number: 279 Temperature: 1.300000 Total energy: -291.493563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -291.493563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -291.493563 (E_RNA) where: Base-Base interactions energy: -152.165 where: short stacking energy: -98.889 Base-Backbone interact. energy: -0.560 local terms energy: -138.769122 where: bonds (distance) C4'-P energy: -32.471 bonds (distance) P-C4' energy: -42.590 flat angles C4'-P-C4' energy: -35.402 flat angles P-C4'-P energy: -28.238 tors. eta vs tors. theta energy: -0.069 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: 10, replica: 5 ===================================== Write number: 279 Temperature: 1.350000 Total energy: -212.001947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.001947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.001947 (E_RNA) where: Base-Base interactions energy: -72.345 where: short stacking energy: -49.695 Base-Backbone interact. energy: 0.161 local terms energy: -139.817828 where: bonds (distance) C4'-P energy: -47.729 bonds (distance) P-C4' energy: -40.086 flat angles C4'-P-C4' energy: -41.047 flat angles P-C4'-P energy: -24.665 tors. eta vs tors. theta energy: 13.709 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 280 Temperature: 0.900000 Total energy: -775.692189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.692189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.692189 (E_RNA) where: Base-Base interactions energy: -524.623 where: short stacking energy: -235.498 Base-Backbone interact. energy: -1.123 local terms energy: -249.946694 where: bonds (distance) C4'-P energy: -44.142 bonds (distance) P-C4' energy: -46.599 flat angles C4'-P-C4' energy: -53.409 flat angles P-C4'-P energy: -31.958 tors. eta vs tors. theta energy: -73.839 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: 8 ===================================== Write number: 280 Temperature: 0.950000 Total energy: -764.871003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.871003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.871003 (E_RNA) where: Base-Base interactions energy: -519.331 where: short stacking energy: -238.435 Base-Backbone interact. energy: -0.911 local terms energy: -244.629062 where: bonds (distance) C4'-P energy: -44.313 bonds (distance) P-C4' energy: -49.847 flat angles C4'-P-C4' energy: -48.862 flat angles P-C4'-P energy: -35.073 tors. eta vs tors. theta energy: -66.533 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 280 Temperature: 1.000000 Total energy: -739.389675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.389675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.389675 (E_RNA) where: Base-Base interactions energy: -518.652 where: short stacking energy: -205.970 Base-Backbone interact. energy: -0.744 local terms energy: -219.994152 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -47.064 flat angles P-C4'-P energy: -28.490 tors. eta vs tors. theta energy: -60.179 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: 6 ===================================== Write number: 280 Temperature: 1.050000 Total energy: -700.085523 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.085523 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.085523 (E_RNA) where: Base-Base interactions energy: -470.796 where: short stacking energy: -203.585 Base-Backbone interact. energy: -0.327 local terms energy: -228.962785 where: bonds (distance) C4'-P energy: -38.260 bonds (distance) P-C4' energy: -42.027 flat angles C4'-P-C4' energy: -53.058 flat angles P-C4'-P energy: -33.395 tors. eta vs tors. theta energy: -62.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 280 Temperature: 1.100000 Total energy: -608.914961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.914961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.914961 (E_RNA) where: Base-Base interactions energy: -409.032 where: short stacking energy: -210.972 Base-Backbone interact. energy: -0.620 local terms energy: -199.262676 where: bonds (distance) C4'-P energy: -32.081 bonds (distance) P-C4' energy: -38.674 flat angles C4'-P-C4' energy: -44.004 flat angles P-C4'-P energy: -30.253 tors. eta vs tors. theta energy: -54.250 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: 280 Temperature: 1.150000 Total energy: -610.739247 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.739247 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.739247 (E_RNA) where: Base-Base interactions energy: -403.761 where: short stacking energy: -164.891 Base-Backbone interact. energy: -0.517 local terms energy: -206.461954 where: bonds (distance) C4'-P energy: -42.724 bonds (distance) P-C4' energy: -48.954 flat angles C4'-P-C4' energy: -42.810 flat angles P-C4'-P energy: -23.875 tors. eta vs tors. theta energy: -48.099 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: 7, replica: 7 ===================================== Write number: 280 Temperature: 1.200000 Total energy: -486.867256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.867256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.867256 (E_RNA) where: Base-Base interactions energy: -312.128 where: short stacking energy: -134.207 Base-Backbone interact. energy: -0.382 local terms energy: -174.357229 where: bonds (distance) C4'-P energy: -42.892 bonds (distance) P-C4' energy: -33.986 flat angles C4'-P-C4' energy: -43.587 flat angles P-C4'-P energy: -23.659 tors. eta vs tors. theta energy: -30.234 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: 8, replica: 1 ===================================== Write number: 280 Temperature: 1.250000 Total energy: -275.378204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.378204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.378204 (E_RNA) where: Base-Base interactions energy: -126.528 where: short stacking energy: -73.821 Base-Backbone interact. energy: -1.460 local terms energy: -147.390353 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -48.236 flat angles C4'-P-C4' energy: -29.647 flat angles P-C4'-P energy: -17.824 tors. eta vs tors. theta energy: -8.223 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: 9, replica: 2 ===================================== Write number: 280 Temperature: 1.300000 Total energy: -289.756823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.756823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.756823 (E_RNA) where: Base-Base interactions energy: -134.036 where: short stacking energy: -81.223 Base-Backbone interact. energy: 0.875 local terms energy: -156.595750 where: bonds (distance) C4'-P energy: -42.605 bonds (distance) P-C4' energy: -35.509 flat angles C4'-P-C4' energy: -42.565 flat angles P-C4'-P energy: -30.003 tors. eta vs tors. theta energy: -5.913 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: 10, replica: 5 ===================================== Write number: 280 Temperature: 1.350000 Total energy: -205.025541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.025541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.025541 (E_RNA) where: Base-Base interactions energy: -76.446 where: short stacking energy: -57.089 Base-Backbone interact. energy: 4.419 local terms energy: -132.997624 where: bonds (distance) C4'-P energy: -38.281 bonds (distance) P-C4' energy: -45.511 flat angles C4'-P-C4' energy: -31.933 flat angles P-C4'-P energy: -19.514 tors. eta vs tors. theta energy: 2.242 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 281 Temperature: 0.900000 Total energy: -767.083305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.083305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.083305 (E_RNA) where: Base-Base interactions energy: -522.725 where: short stacking energy: -230.013 Base-Backbone interact. energy: -0.090 local terms energy: -244.269060 where: bonds (distance) C4'-P energy: -54.226 bonds (distance) P-C4' energy: -41.981 flat angles C4'-P-C4' energy: -44.013 flat angles P-C4'-P energy: -35.837 tors. eta vs tors. theta energy: -68.212 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: 8 ===================================== Write number: 281 Temperature: 0.950000 Total energy: -754.334726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.334726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.334726 (E_RNA) where: Base-Base interactions energy: -499.117 where: short stacking energy: -224.436 Base-Backbone interact. energy: -0.602 local terms energy: -254.616053 where: bonds (distance) C4'-P energy: -49.395 bonds (distance) P-C4' energy: -53.148 flat angles C4'-P-C4' energy: -51.030 flat angles P-C4'-P energy: -32.359 tors. eta vs tors. theta energy: -68.685 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: 3 ===================================== Write number: 281 Temperature: 1.000000 Total energy: -722.495191 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.495191 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.495191 (E_RNA) where: Base-Base interactions energy: -488.043 where: short stacking energy: -213.702 Base-Backbone interact. energy: -0.963 local terms energy: -233.488946 where: bonds (distance) C4'-P energy: -38.950 bonds (distance) P-C4' energy: -46.336 flat angles C4'-P-C4' energy: -52.486 flat angles P-C4'-P energy: -33.447 tors. eta vs tors. theta energy: -62.270 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: 4, replica: 6 ===================================== Write number: 281 Temperature: 1.050000 Total energy: -711.600872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.600872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.600872 (E_RNA) where: Base-Base interactions energy: -470.454 where: short stacking energy: -223.216 Base-Backbone interact. energy: 0.252 local terms energy: -241.399068 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -44.280 flat angles C4'-P-C4' energy: -48.406 flat angles P-C4'-P energy: -37.360 tors. eta vs tors. theta energy: -69.530 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: 5, replica: 9 ===================================== Write number: 281 Temperature: 1.100000 Total energy: -609.385547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.385547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.385547 (E_RNA) where: Base-Base interactions energy: -405.749 where: short stacking energy: -173.116 Base-Backbone interact. energy: -1.659 local terms energy: -201.977220 where: bonds (distance) C4'-P energy: -41.916 bonds (distance) P-C4' energy: -36.759 flat angles C4'-P-C4' energy: -43.564 flat angles P-C4'-P energy: -35.608 tors. eta vs tors. theta energy: -44.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 281 Temperature: 1.150000 Total energy: -629.376938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.376938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.376938 (E_RNA) where: Base-Base interactions energy: -414.028 where: short stacking energy: -190.653 Base-Backbone interact. energy: -2.361 local terms energy: -212.987745 where: bonds (distance) C4'-P energy: -43.139 bonds (distance) P-C4' energy: -38.950 flat angles C4'-P-C4' energy: -52.171 flat angles P-C4'-P energy: -24.701 tors. eta vs tors. theta energy: -54.027 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 281 Temperature: 1.200000 Total energy: -509.700530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.700530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.700530 (E_RNA) where: Base-Base interactions energy: -312.748 where: short stacking energy: -134.351 Base-Backbone interact. energy: -1.473 local terms energy: -195.479051 where: bonds (distance) C4'-P energy: -36.480 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -42.467 flat angles P-C4'-P energy: -35.043 tors. eta vs tors. theta energy: -35.653 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 281 Temperature: 1.250000 Total energy: -274.313269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.313269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.313269 (E_RNA) where: Base-Base interactions energy: -138.134 where: short stacking energy: -86.393 Base-Backbone interact. energy: 1.759 local terms energy: -137.938106 where: bonds (distance) C4'-P energy: -39.644 bonds (distance) P-C4' energy: -34.061 flat angles C4'-P-C4' energy: -23.636 flat angles P-C4'-P energy: -28.141 tors. eta vs tors. theta energy: -12.456 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: 2 ===================================== Write number: 281 Temperature: 1.300000 Total energy: -271.413716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.413716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.413716 (E_RNA) where: Base-Base interactions energy: -134.280 where: short stacking energy: -88.736 Base-Backbone interact. energy: -0.418 local terms energy: -136.715197 where: bonds (distance) C4'-P energy: -42.837 bonds (distance) P-C4' energy: -30.461 flat angles C4'-P-C4' energy: -36.271 flat angles P-C4'-P energy: -26.801 tors. eta vs tors. theta energy: -0.345 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: 5 ===================================== Write number: 281 Temperature: 1.350000 Total energy: -198.646814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.646814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.646814 (E_RNA) where: Base-Base interactions energy: -74.137 where: short stacking energy: -64.323 Base-Backbone interact. energy: 0.110 local terms energy: -124.618911 where: bonds (distance) C4'-P energy: -33.655 bonds (distance) P-C4' energy: -43.394 flat angles C4'-P-C4' energy: -33.247 flat angles P-C4'-P energy: -16.304 tors. eta vs tors. theta energy: 1.982 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 282 Temperature: 0.900000 Total energy: -772.297798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.297798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.297798 (E_RNA) where: Base-Base interactions energy: -524.804 where: short stacking energy: -234.485 Base-Backbone interact. energy: -1.040 local terms energy: -246.454209 where: bonds (distance) C4'-P energy: -44.660 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -38.300 tors. eta vs tors. theta energy: -67.985 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: 2, replica: 8 ===================================== Write number: 282 Temperature: 0.950000 Total energy: -763.625878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.625878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.625878 (E_RNA) where: Base-Base interactions energy: -517.627 where: short stacking energy: -235.348 Base-Backbone interact. energy: -0.411 local terms energy: -245.587742 where: bonds (distance) C4'-P energy: -40.503 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -52.261 flat angles P-C4'-P energy: -39.385 tors. eta vs tors. theta energy: -70.127 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: 3 ===================================== Write number: 282 Temperature: 1.000000 Total energy: -742.047578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.047578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.047578 (E_RNA) where: Base-Base interactions energy: -510.565 where: short stacking energy: -213.640 Base-Backbone interact. energy: -0.587 local terms energy: -230.895486 where: bonds (distance) C4'-P energy: -48.003 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -49.466 flat angles P-C4'-P energy: -33.671 tors. eta vs tors. theta energy: -61.146 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 282 Temperature: 1.050000 Total energy: -702.436432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.436432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.436432 (E_RNA) where: Base-Base interactions energy: -479.073 where: short stacking energy: -205.737 Base-Backbone interact. energy: -0.216 local terms energy: -223.147194 where: bonds (distance) C4'-P energy: -46.489 bonds (distance) P-C4' energy: -41.242 flat angles C4'-P-C4' energy: -52.198 flat angles P-C4'-P energy: -26.471 tors. eta vs tors. theta energy: -56.746 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: 5, replica: 4 ===================================== Write number: 282 Temperature: 1.100000 Total energy: -615.854875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.854875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.854875 (E_RNA) where: Base-Base interactions energy: -415.365 where: short stacking energy: -195.722 Base-Backbone interact. energy: -1.703 local terms energy: -198.786684 where: bonds (distance) C4'-P energy: -28.468 bonds (distance) P-C4' energy: -44.691 flat angles C4'-P-C4' energy: -48.363 flat angles P-C4'-P energy: -24.083 tors. eta vs tors. theta energy: -53.182 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 282 Temperature: 1.150000 Total energy: -601.353453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.353453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.353453 (E_RNA) where: Base-Base interactions energy: -408.018 where: short stacking energy: -177.393 Base-Backbone interact. energy: -0.235 local terms energy: -193.100402 where: bonds (distance) C4'-P energy: -44.183 bonds (distance) P-C4' energy: -32.775 flat angles C4'-P-C4' energy: -39.265 flat angles P-C4'-P energy: -23.160 tors. eta vs tors. theta energy: -53.717 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 282 Temperature: 1.200000 Total energy: -477.138572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.138572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.138572 (E_RNA) where: Base-Base interactions energy: -301.884 where: short stacking energy: -140.935 Base-Backbone interact. energy: 0.898 local terms energy: -176.152335 where: bonds (distance) C4'-P energy: -36.993 bonds (distance) P-C4' energy: -42.556 flat angles C4'-P-C4' energy: -43.423 flat angles P-C4'-P energy: -19.567 tors. eta vs tors. theta energy: -33.613 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: 1 ===================================== Write number: 282 Temperature: 1.250000 Total energy: -299.190671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.190671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.190671 (E_RNA) where: Base-Base interactions energy: -154.534 where: short stacking energy: -77.340 Base-Backbone interact. energy: -0.629 local terms energy: -144.026948 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -40.960 flat angles C4'-P-C4' energy: -36.834 flat angles P-C4'-P energy: -17.361 tors. eta vs tors. theta energy: -6.653 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: 2 ===================================== Write number: 282 Temperature: 1.300000 Total energy: -271.949561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.949561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.949561 (E_RNA) where: Base-Base interactions energy: -136.717 where: short stacking energy: -83.979 Base-Backbone interact. energy: -1.869 local terms energy: -133.363280 where: bonds (distance) C4'-P energy: -38.295 bonds (distance) P-C4' energy: -40.342 flat angles C4'-P-C4' energy: -34.908 flat angles P-C4'-P energy: -15.493 tors. eta vs tors. theta energy: -4.326 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: 10, replica: 5 ===================================== Write number: 282 Temperature: 1.350000 Total energy: -197.621447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.621447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.621447 (E_RNA) where: Base-Base interactions energy: -92.274 where: short stacking energy: -64.648 Base-Backbone interact. energy: 2.849 local terms energy: -108.196783 where: bonds (distance) C4'-P energy: -28.566 bonds (distance) P-C4' energy: -44.807 flat angles C4'-P-C4' energy: -31.605 flat angles P-C4'-P energy: -13.493 tors. eta vs tors. theta energy: 10.274 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: 1, replica: 10 ===================================== Write number: 283 Temperature: 0.900000 Total energy: -759.865102 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.865102 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.865102 (E_RNA) where: Base-Base interactions energy: -521.280 where: short stacking energy: -220.083 Base-Backbone interact. energy: -0.739 local terms energy: -237.846140 where: bonds (distance) C4'-P energy: -46.178 bonds (distance) P-C4' energy: -42.566 flat angles C4'-P-C4' energy: -47.722 flat angles P-C4'-P energy: -32.829 tors. eta vs tors. theta energy: -68.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 283 Temperature: 0.950000 Total energy: -750.380375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.380375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.380375 (E_RNA) where: Base-Base interactions energy: -503.369 where: short stacking energy: -220.794 Base-Backbone interact. energy: -1.265 local terms energy: -245.745726 where: bonds (distance) C4'-P energy: -42.610 bonds (distance) P-C4' energy: -48.039 flat angles C4'-P-C4' energy: -54.470 flat angles P-C4'-P energy: -34.151 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: 3 ===================================== Write number: 283 Temperature: 1.000000 Total energy: -725.642449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.642449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.642449 (E_RNA) where: Base-Base interactions energy: -506.046 where: short stacking energy: -210.208 Base-Backbone interact. energy: -1.014 local terms energy: -218.582362 where: bonds (distance) C4'-P energy: -36.303 bonds (distance) P-C4' energy: -45.992 flat angles C4'-P-C4' energy: -43.207 flat angles P-C4'-P energy: -29.259 tors. eta vs tors. theta energy: -63.822 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: 4, replica: 6 ===================================== Write number: 283 Temperature: 1.050000 Total energy: -708.879508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.879508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.879508 (E_RNA) where: Base-Base interactions energy: -482.416 where: short stacking energy: -215.071 Base-Backbone interact. energy: -2.115 local terms energy: -224.348812 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -42.982 flat angles C4'-P-C4' energy: -48.815 flat angles P-C4'-P energy: -33.770 tors. eta vs tors. theta energy: -60.868 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: 5, replica: 4 ===================================== Write number: 283 Temperature: 1.100000 Total energy: -616.631522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.631522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.631522 (E_RNA) where: Base-Base interactions energy: -410.070 where: short stacking energy: -188.474 Base-Backbone interact. energy: -0.028 local terms energy: -206.533575 where: bonds (distance) C4'-P energy: -39.294 bonds (distance) P-C4' energy: -41.223 flat angles C4'-P-C4' energy: -46.216 flat angles P-C4'-P energy: -30.235 tors. eta vs tors. theta energy: -49.565 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: 9 ===================================== Write number: 283 Temperature: 1.150000 Total energy: -644.701390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.701390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.701390 (E_RNA) where: Base-Base interactions energy: -439.423 where: short stacking energy: -189.374 Base-Backbone interact. energy: -0.870 local terms energy: -204.408070 where: bonds (distance) C4'-P energy: -43.988 bonds (distance) P-C4' energy: -26.176 flat angles C4'-P-C4' energy: -49.967 flat angles P-C4'-P energy: -25.859 tors. eta vs tors. theta energy: -58.419 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: 7, replica: 7 ===================================== Write number: 283 Temperature: 1.200000 Total energy: -481.099501 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.099501 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.099501 (E_RNA) where: Base-Base interactions energy: -308.564 where: short stacking energy: -125.154 Base-Backbone interact. energy: 2.266 local terms energy: -174.801460 where: bonds (distance) C4'-P energy: -41.806 bonds (distance) P-C4' energy: -37.872 flat angles C4'-P-C4' energy: -38.863 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -23.602 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: 2 ===================================== Write number: 283 Temperature: 1.250000 Total energy: -302.803047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.803047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.803047 (E_RNA) where: Base-Base interactions energy: -161.331 where: short stacking energy: -94.563 Base-Backbone interact. energy: -0.423 local terms energy: -141.049658 where: bonds (distance) C4'-P energy: -39.266 bonds (distance) P-C4' energy: -40.833 flat angles C4'-P-C4' energy: -31.353 flat angles P-C4'-P energy: -18.935 tors. eta vs tors. theta energy: -10.663 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: 9, replica: 1 ===================================== Write number: 283 Temperature: 1.300000 Total energy: -252.724305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.724305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.724305 (E_RNA) where: Base-Base interactions energy: -123.606 where: short stacking energy: -73.767 Base-Backbone interact. energy: -1.696 local terms energy: -127.422162 where: bonds (distance) C4'-P energy: -27.765 bonds (distance) P-C4' energy: -40.977 flat angles C4'-P-C4' energy: -34.554 flat angles P-C4'-P energy: -20.096 tors. eta vs tors. theta energy: -4.031 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: 10, replica: 5 ===================================== Write number: 283 Temperature: 1.350000 Total energy: -218.494936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.494936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.494936 (E_RNA) where: Base-Base interactions energy: -102.027 where: short stacking energy: -72.669 Base-Backbone interact. energy: -0.438 local terms energy: -116.030013 where: bonds (distance) C4'-P energy: -30.408 bonds (distance) P-C4' energy: -31.417 flat angles C4'-P-C4' energy: -30.119 flat angles P-C4'-P energy: -25.892 tors. eta vs tors. theta energy: 1.806 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: 10 ===================================== Write number: 284 Temperature: 0.900000 Total energy: -761.085790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.085790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.085790 (E_RNA) where: Base-Base interactions energy: -520.973 where: short stacking energy: -225.577 Base-Backbone interact. energy: -0.788 local terms energy: -239.324725 where: bonds (distance) C4'-P energy: -41.903 bonds (distance) P-C4' energy: -47.991 flat angles C4'-P-C4' energy: -55.518 flat angles P-C4'-P energy: -26.543 tors. eta vs tors. theta energy: -67.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 284 Temperature: 0.950000 Total energy: -755.992790 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.992790 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.992790 (E_RNA) where: Base-Base interactions energy: -515.350 where: short stacking energy: -226.703 Base-Backbone interact. energy: -0.236 local terms energy: -240.407295 where: bonds (distance) C4'-P energy: -47.434 bonds (distance) P-C4' energy: -49.542 flat angles C4'-P-C4' energy: -42.666 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -65.812 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: 3, replica: 3 ===================================== Write number: 284 Temperature: 1.000000 Total energy: -739.425171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.425171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.425171 (E_RNA) where: Base-Base interactions energy: -501.439 where: short stacking energy: -212.704 Base-Backbone interact. energy: -1.045 local terms energy: -236.941759 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -44.758 flat angles C4'-P-C4' energy: -47.419 flat angles P-C4'-P energy: -34.146 tors. eta vs tors. theta energy: -68.652 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: 6 ===================================== Write number: 284 Temperature: 1.050000 Total energy: -701.045980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.045980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.045980 (E_RNA) where: Base-Base interactions energy: -469.398 where: short stacking energy: -212.102 Base-Backbone interact. energy: -0.991 local terms energy: -230.656567 where: bonds (distance) C4'-P energy: -41.397 bonds (distance) P-C4' energy: -41.640 flat angles C4'-P-C4' energy: -51.690 flat angles P-C4'-P energy: -24.495 tors. eta vs tors. theta energy: -71.435 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: 5, replica: 9 ===================================== Write number: 284 Temperature: 1.100000 Total energy: -672.436202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.436202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.436202 (E_RNA) where: Base-Base interactions energy: -460.296 where: short stacking energy: -194.361 Base-Backbone interact. energy: -0.148 local terms energy: -211.993161 where: bonds (distance) C4'-P energy: -44.170 bonds (distance) P-C4' energy: -43.605 flat angles C4'-P-C4' energy: -44.885 flat angles P-C4'-P energy: -26.026 tors. eta vs tors. theta energy: -53.308 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: 4 ===================================== Write number: 284 Temperature: 1.150000 Total energy: -590.000428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.000428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.000428 (E_RNA) where: Base-Base interactions energy: -384.062 where: short stacking energy: -181.311 Base-Backbone interact. energy: -0.847 local terms energy: -205.091254 where: bonds (distance) C4'-P energy: -46.001 bonds (distance) P-C4' energy: -41.720 flat angles C4'-P-C4' energy: -44.425 flat angles P-C4'-P energy: -32.777 tors. eta vs tors. theta energy: -40.168 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: 7, replica: 7 ===================================== Write number: 284 Temperature: 1.200000 Total energy: -488.735220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.735220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.735220 (E_RNA) where: Base-Base interactions energy: -308.894 where: short stacking energy: -155.558 Base-Backbone interact. energy: 0.673 local terms energy: -180.514462 where: bonds (distance) C4'-P energy: -34.623 bonds (distance) P-C4' energy: -34.866 flat angles C4'-P-C4' energy: -37.520 flat angles P-C4'-P energy: -29.811 tors. eta vs tors. theta energy: -43.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 284 Temperature: 1.250000 Total energy: -319.223122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.223122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.223122 (E_RNA) where: Base-Base interactions energy: -187.777 where: short stacking energy: -79.736 Base-Backbone interact. energy: -1.645 local terms energy: -129.800699 where: bonds (distance) C4'-P energy: -28.901 bonds (distance) P-C4' energy: -39.928 flat angles C4'-P-C4' energy: -31.092 flat angles P-C4'-P energy: -24.650 tors. eta vs tors. theta energy: -5.230 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: 9, replica: 1 ===================================== Write number: 284 Temperature: 1.300000 Total energy: -263.917026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.917026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.917026 (E_RNA) where: Base-Base interactions energy: -119.525 where: short stacking energy: -81.626 Base-Backbone interact. energy: -1.188 local terms energy: -143.204186 where: bonds (distance) C4'-P energy: -43.361 bonds (distance) P-C4' energy: -45.987 flat angles C4'-P-C4' energy: -35.303 flat angles P-C4'-P energy: -14.894 tors. eta vs tors. theta energy: -3.659 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 284 Temperature: 1.350000 Total energy: -204.501680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.501680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.501680 (E_RNA) where: Base-Base interactions energy: -74.811 where: short stacking energy: -55.998 Base-Backbone interact. energy: -1.748 local terms energy: -127.942326 where: bonds (distance) C4'-P energy: -30.238 bonds (distance) P-C4' energy: -46.515 flat angles C4'-P-C4' energy: -37.388 flat angles P-C4'-P energy: -18.521 tors. eta vs tors. theta energy: 4.720 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: 10 ===================================== Write number: 285 Temperature: 0.900000 Total energy: -766.038311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.038311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.038311 (E_RNA) where: Base-Base interactions energy: -518.203 where: short stacking energy: -238.151 Base-Backbone interact. energy: 4.696 local terms energy: -252.531527 where: bonds (distance) C4'-P energy: -45.359 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -54.861 flat angles P-C4'-P energy: -39.953 tors. eta vs tors. theta energy: -70.350 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: 8 ===================================== Write number: 285 Temperature: 0.950000 Total energy: -742.623361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.623361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.623361 (E_RNA) where: Base-Base interactions energy: -500.184 where: short stacking energy: -215.298 Base-Backbone interact. energy: 2.142 local terms energy: -244.582011 where: bonds (distance) C4'-P energy: -48.315 bonds (distance) P-C4' energy: -45.339 flat angles C4'-P-C4' energy: -48.559 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -66.131 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: 285 Temperature: 1.000000 Total energy: -739.590624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.590624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.590624 (E_RNA) where: Base-Base interactions energy: -509.470 where: short stacking energy: -216.689 Base-Backbone interact. energy: -0.698 local terms energy: -229.422426 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -51.616 flat angles P-C4'-P energy: -32.961 tors. eta vs tors. theta energy: -62.875 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: 9 ===================================== Write number: 285 Temperature: 1.050000 Total energy: -684.846553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.846553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.846553 (E_RNA) where: Base-Base interactions energy: -470.599 where: short stacking energy: -212.828 Base-Backbone interact. energy: -0.641 local terms energy: -213.606926 where: bonds (distance) C4'-P energy: -41.467 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -44.558 flat angles P-C4'-P energy: -27.910 tors. eta vs tors. theta energy: -58.896 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: 5, replica: 6 ===================================== Write number: 285 Temperature: 1.100000 Total energy: -667.016147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.016147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.016147 (E_RNA) where: Base-Base interactions energy: -451.946 where: short stacking energy: -202.149 Base-Backbone interact. energy: 0.271 local terms energy: -215.341053 where: bonds (distance) C4'-P energy: -38.454 bonds (distance) P-C4' energy: -47.792 flat angles C4'-P-C4' energy: -40.307 flat angles P-C4'-P energy: -28.853 tors. eta vs tors. theta energy: -59.935 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: 4 ===================================== Write number: 285 Temperature: 1.150000 Total energy: -599.282003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.282003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.282003 (E_RNA) where: Base-Base interactions energy: -384.294 where: short stacking energy: -176.789 Base-Backbone interact. energy: -1.200 local terms energy: -213.787748 where: bonds (distance) C4'-P energy: -46.428 bonds (distance) P-C4' energy: -39.212 flat angles C4'-P-C4' energy: -50.594 flat angles P-C4'-P energy: -30.927 tors. eta vs tors. theta energy: -46.627 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: 7 ===================================== Write number: 285 Temperature: 1.200000 Total energy: -469.066953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.066953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.066953 (E_RNA) where: Base-Base interactions energy: -281.208 where: short stacking energy: -135.392 Base-Backbone interact. energy: 0.995 local terms energy: -188.854562 where: bonds (distance) C4'-P energy: -37.811 bonds (distance) P-C4' energy: -42.894 flat angles C4'-P-C4' energy: -41.379 flat angles P-C4'-P energy: -31.759 tors. eta vs tors. theta energy: -35.013 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: 2 ===================================== Write number: 285 Temperature: 1.250000 Total energy: -342.898742 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -342.898742 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -342.898742 (E_RNA) where: Base-Base interactions energy: -173.517 where: short stacking energy: -95.819 Base-Backbone interact. energy: -0.748 local terms energy: -168.634213 where: bonds (distance) C4'-P energy: -41.737 bonds (distance) P-C4' energy: -38.491 flat angles C4'-P-C4' energy: -43.840 flat angles P-C4'-P energy: -32.171 tors. eta vs tors. theta energy: -12.395 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: 285 Temperature: 1.300000 Total energy: -261.386921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.386921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.386921 (E_RNA) where: Base-Base interactions energy: -135.365 where: short stacking energy: -72.910 Base-Backbone interact. energy: -0.449 local terms energy: -125.572079 where: bonds (distance) C4'-P energy: -26.132 bonds (distance) P-C4' energy: -39.111 flat angles C4'-P-C4' energy: -33.702 flat angles P-C4'-P energy: -15.502 tors. eta vs tors. theta energy: -11.124 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: 285 Temperature: 1.350000 Total energy: -186.151684 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -186.151684 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -186.151684 (E_RNA) where: Base-Base interactions energy: -73.978 where: short stacking energy: -51.339 Base-Backbone interact. energy: -1.992 local terms energy: -110.182050 where: bonds (distance) C4'-P energy: -30.131 bonds (distance) P-C4' energy: -47.463 flat angles C4'-P-C4' energy: -26.451 flat angles P-C4'-P energy: -12.470 tors. eta vs tors. theta energy: 6.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 286 Temperature: 0.900000 Total energy: -748.943791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.943791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.943791 (E_RNA) where: Base-Base interactions energy: -514.295 where: short stacking energy: -228.863 Base-Backbone interact. energy: -1.032 local terms energy: -233.617620 where: bonds (distance) C4'-P energy: -48.670 bonds (distance) P-C4' energy: -37.931 flat angles C4'-P-C4' energy: -49.583 flat angles P-C4'-P energy: -32.127 tors. eta vs tors. theta energy: -65.307 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: 2, replica: 8 ===================================== Write number: 286 Temperature: 0.950000 Total energy: -744.808565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.808565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.808565 (E_RNA) where: Base-Base interactions energy: -493.384 where: short stacking energy: -223.085 Base-Backbone interact. energy: -0.801 local terms energy: -250.623112 where: bonds (distance) C4'-P energy: -45.669 bonds (distance) P-C4' energy: -51.085 flat angles C4'-P-C4' energy: -51.095 flat angles P-C4'-P energy: -29.979 tors. eta vs tors. theta energy: -72.794 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: 9 ===================================== Write number: 286 Temperature: 1.000000 Total energy: -699.528499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.528499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.528499 (E_RNA) where: Base-Base interactions energy: -495.304 where: short stacking energy: -200.004 Base-Backbone interact. energy: 3.177 local terms energy: -207.401430 where: bonds (distance) C4'-P energy: -41.519 bonds (distance) P-C4' energy: -33.615 flat angles C4'-P-C4' energy: -44.215 flat angles P-C4'-P energy: -32.066 tors. eta vs tors. theta energy: -55.986 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: 3 ===================================== Write number: 286 Temperature: 1.050000 Total energy: -709.284406 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.284406 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.284406 (E_RNA) where: Base-Base interactions energy: -492.625 where: short stacking energy: -201.598 Base-Backbone interact. energy: -0.189 local terms energy: -216.470093 where: bonds (distance) C4'-P energy: -37.735 bonds (distance) P-C4' energy: -36.726 flat angles C4'-P-C4' energy: -47.758 flat angles P-C4'-P energy: -33.156 tors. eta vs tors. theta energy: -61.095 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: 5, replica: 6 ===================================== Write number: 286 Temperature: 1.100000 Total energy: -654.614316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.614316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.614316 (E_RNA) where: Base-Base interactions energy: -447.958 where: short stacking energy: -206.973 Base-Backbone interact. energy: -0.946 local terms energy: -205.710410 where: bonds (distance) C4'-P energy: -38.459 bonds (distance) P-C4' energy: -39.696 flat angles C4'-P-C4' energy: -40.683 flat angles P-C4'-P energy: -24.459 tors. eta vs tors. theta energy: -62.413 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: 6, replica: 4 ===================================== Write number: 286 Temperature: 1.150000 Total energy: -596.834163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.834163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.834163 (E_RNA) where: Base-Base interactions energy: -392.224 where: short stacking energy: -182.781 Base-Backbone interact. energy: -0.268 local terms energy: -204.342606 where: bonds (distance) C4'-P energy: -38.020 bonds (distance) P-C4' energy: -43.332 flat angles C4'-P-C4' energy: -46.482 flat angles P-C4'-P energy: -30.908 tors. eta vs tors. theta energy: -45.601 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: 7 ===================================== Write number: 286 Temperature: 1.200000 Total energy: -462.479751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.479751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.479751 (E_RNA) where: Base-Base interactions energy: -281.360 where: short stacking energy: -135.998 Base-Backbone interact. energy: 0.758 local terms energy: -181.876922 where: bonds (distance) C4'-P energy: -48.214 bonds (distance) P-C4' energy: -38.024 flat angles C4'-P-C4' energy: -35.594 flat angles P-C4'-P energy: -29.607 tors. eta vs tors. theta energy: -30.438 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: 8, replica: 2 ===================================== Write number: 286 Temperature: 1.250000 Total energy: -355.783372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -355.783372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -355.783372 (E_RNA) where: Base-Base interactions energy: -205.806 where: short stacking energy: -111.555 Base-Backbone interact. energy: -0.555 local terms energy: -149.422380 where: bonds (distance) C4'-P energy: -38.492 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -37.060 flat angles P-C4'-P energy: -15.991 tors. eta vs tors. theta energy: -14.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 286 Temperature: 1.300000 Total energy: -307.238198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.238198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.238198 (E_RNA) where: Base-Base interactions energy: -163.450 where: short stacking energy: -95.857 Base-Backbone interact. energy: -0.988 local terms energy: -142.799790 where: bonds (distance) C4'-P energy: -41.968 bonds (distance) P-C4' energy: -40.738 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -12.199 tors. eta vs tors. theta energy: -10.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 286 Temperature: 1.350000 Total energy: -216.577828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.577828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.577828 (E_RNA) where: Base-Base interactions energy: -94.707 where: short stacking energy: -71.597 Base-Backbone interact. energy: 1.373 local terms energy: -123.243365 where: bonds (distance) C4'-P energy: -27.496 bonds (distance) P-C4' energy: -44.226 flat angles C4'-P-C4' energy: -34.617 flat angles P-C4'-P energy: -16.243 tors. eta vs tors. theta energy: -0.662 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: 10 ===================================== Write number: 287 Temperature: 0.900000 Total energy: -754.972340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.972340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.972340 (E_RNA) where: Base-Base interactions energy: -523.411 where: short stacking energy: -231.574 Base-Backbone interact. energy: 0.310 local terms energy: -231.871433 where: bonds (distance) C4'-P energy: -46.580 bonds (distance) P-C4' energy: -49.406 flat angles C4'-P-C4' energy: -45.703 flat angles P-C4'-P energy: -30.282 tors. eta vs tors. theta energy: -59.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 287 Temperature: 0.950000 Total energy: -759.502977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.502977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.502977 (E_RNA) where: Base-Base interactions energy: -507.374 where: short stacking energy: -217.071 Base-Backbone interact. energy: 0.940 local terms energy: -253.069820 where: bonds (distance) C4'-P energy: -46.059 bonds (distance) P-C4' energy: -49.266 flat angles C4'-P-C4' energy: -53.239 flat angles P-C4'-P energy: -34.419 tors. eta vs tors. theta energy: -70.087 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: 3, replica: 9 ===================================== Write number: 287 Temperature: 1.000000 Total energy: -697.162600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.162600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.162600 (E_RNA) where: Base-Base interactions energy: -484.508 where: short stacking energy: -209.155 Base-Backbone interact. energy: -0.880 local terms energy: -211.774900 where: bonds (distance) C4'-P energy: -29.878 bonds (distance) P-C4' energy: -49.085 flat angles C4'-P-C4' energy: -46.527 flat angles P-C4'-P energy: -31.800 tors. eta vs tors. theta energy: -54.484 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: 4, replica: 6 ===================================== Write number: 287 Temperature: 1.050000 Total energy: -692.092335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.092335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.092335 (E_RNA) where: Base-Base interactions energy: -457.060 where: short stacking energy: -211.531 Base-Backbone interact. energy: 2.271 local terms energy: -237.303050 where: bonds (distance) C4'-P energy: -43.533 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -47.963 flat angles P-C4'-P energy: -34.713 tors. eta vs tors. theta energy: -67.914 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: 3 ===================================== Write number: 287 Temperature: 1.100000 Total energy: -686.376240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.376240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.376240 (E_RNA) where: Base-Base interactions energy: -462.212 where: short stacking energy: -198.220 Base-Backbone interact. energy: -1.508 local terms energy: -222.655978 where: bonds (distance) C4'-P energy: -40.804 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -47.377 flat angles P-C4'-P energy: -37.923 tors. eta vs tors. theta energy: -55.662 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: 4 ===================================== Write number: 287 Temperature: 1.150000 Total energy: -571.453894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.453894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.453894 (E_RNA) where: Base-Base interactions energy: -386.325 where: short stacking energy: -184.873 Base-Backbone interact. energy: -0.430 local terms energy: -184.699058 where: bonds (distance) C4'-P energy: -31.448 bonds (distance) P-C4' energy: -36.971 flat angles C4'-P-C4' energy: -43.375 flat angles P-C4'-P energy: -26.011 tors. eta vs tors. theta energy: -46.893 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: 7 ===================================== Write number: 287 Temperature: 1.200000 Total energy: -412.705473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.705473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.705473 (E_RNA) where: Base-Base interactions energy: -262.056 where: short stacking energy: -127.043 Base-Backbone interact. energy: 0.389 local terms energy: -151.038409 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -32.177 flat angles C4'-P-C4' energy: -39.839 flat angles P-C4'-P energy: -23.670 tors. eta vs tors. theta energy: -17.632 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: 2 ===================================== Write number: 287 Temperature: 1.250000 Total energy: -361.866091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -361.866091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -361.866091 (E_RNA) where: Base-Base interactions energy: -223.562 where: short stacking energy: -102.422 Base-Backbone interact. energy: 0.014 local terms energy: -138.318768 where: bonds (distance) C4'-P energy: -34.822 bonds (distance) P-C4' energy: -29.894 flat angles C4'-P-C4' energy: -36.954 flat angles P-C4'-P energy: -28.178 tors. eta vs tors. theta energy: -8.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 287 Temperature: 1.300000 Total energy: -299.738449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.738449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.738449 (E_RNA) where: Base-Base interactions energy: -133.713 where: short stacking energy: -82.804 Base-Backbone interact. energy: -1.551 local terms energy: -164.473922 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -45.503 flat angles C4'-P-C4' energy: -34.179 flat angles P-C4'-P energy: -27.640 tors. eta vs tors. theta energy: -8.520 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: 5 ===================================== Write number: 287 Temperature: 1.350000 Total energy: -261.263459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.263459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.263459 (E_RNA) where: Base-Base interactions energy: -124.167 where: short stacking energy: -63.678 Base-Backbone interact. energy: 1.351 local terms energy: -138.447484 where: bonds (distance) C4'-P energy: -39.065 bonds (distance) P-C4' energy: -42.409 flat angles C4'-P-C4' energy: -35.707 flat angles P-C4'-P energy: -19.779 tors. eta vs tors. theta energy: -1.488 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 288 Temperature: 0.900000 Total energy: -753.267343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.267343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.267343 (E_RNA) where: Base-Base interactions energy: -525.025 where: short stacking energy: -218.636 Base-Backbone interact. energy: -0.512 local terms energy: -227.730519 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -52.554 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -58.459 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: 2, replica: 8 ===================================== Write number: 288 Temperature: 0.950000 Total energy: -747.873812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.873812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.873812 (E_RNA) where: Base-Base interactions energy: -508.155 where: short stacking energy: -229.224 Base-Backbone interact. energy: -0.293 local terms energy: -239.425800 where: bonds (distance) C4'-P energy: -42.836 bonds (distance) P-C4' energy: -44.304 flat angles C4'-P-C4' energy: -52.540 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -65.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 288 Temperature: 1.000000 Total energy: -707.517816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.517816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.517816 (E_RNA) where: Base-Base interactions energy: -476.467 where: short stacking energy: -208.330 Base-Backbone interact. energy: -0.850 local terms energy: -230.201041 where: bonds (distance) C4'-P energy: -37.325 bonds (distance) P-C4' energy: -46.464 flat angles C4'-P-C4' energy: -49.916 flat angles P-C4'-P energy: -33.124 tors. eta vs tors. theta energy: -63.371 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: 9 ===================================== Write number: 288 Temperature: 1.050000 Total energy: -695.730453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.730453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.730453 (E_RNA) where: Base-Base interactions energy: -490.516 where: short stacking energy: -196.066 Base-Backbone interact. energy: -0.730 local terms energy: -204.483711 where: bonds (distance) C4'-P energy: -34.467 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -50.205 flat angles P-C4'-P energy: -28.311 tors. eta vs tors. theta energy: -51.166 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: 3 ===================================== Write number: 288 Temperature: 1.100000 Total energy: -690.834534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.834534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.834534 (E_RNA) where: Base-Base interactions energy: -484.674 where: short stacking energy: -211.564 Base-Backbone interact. energy: 0.097 local terms energy: -206.256794 where: bonds (distance) C4'-P energy: -37.129 bonds (distance) P-C4' energy: -31.598 flat angles C4'-P-C4' energy: -47.716 flat angles P-C4'-P energy: -28.491 tors. eta vs tors. theta energy: -61.324 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: 288 Temperature: 1.150000 Total energy: -586.442149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.442149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.442149 (E_RNA) where: Base-Base interactions energy: -396.891 where: short stacking energy: -178.651 Base-Backbone interact. energy: 1.356 local terms energy: -190.907221 where: bonds (distance) C4'-P energy: -26.894 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -45.435 flat angles P-C4'-P energy: -22.610 tors. eta vs tors. theta energy: -54.210 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: 7, replica: 7 ===================================== Write number: 288 Temperature: 1.200000 Total energy: -449.225277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.225277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.225277 (E_RNA) where: Base-Base interactions energy: -278.727 where: short stacking energy: -121.506 Base-Backbone interact. energy: -1.363 local terms energy: -169.134739 where: bonds (distance) C4'-P energy: -42.519 bonds (distance) P-C4' energy: -36.981 flat angles C4'-P-C4' energy: -39.107 flat angles P-C4'-P energy: -29.146 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: 8, replica: 2 ===================================== Write number: 288 Temperature: 1.250000 Total energy: -387.299267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.299267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.299267 (E_RNA) where: Base-Base interactions energy: -235.090 where: short stacking energy: -123.917 Base-Backbone interact. energy: 2.518 local terms energy: -154.727309 where: bonds (distance) C4'-P energy: -36.552 bonds (distance) P-C4' energy: -32.321 flat angles C4'-P-C4' energy: -33.003 flat angles P-C4'-P energy: -34.195 tors. eta vs tors. theta energy: -18.656 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: 5 ===================================== Write number: 288 Temperature: 1.300000 Total energy: -262.603944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.603944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.603944 (E_RNA) where: Base-Base interactions energy: -133.672 where: short stacking energy: -62.347 Base-Backbone interact. energy: -0.689 local terms energy: -128.242731 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -35.816 flat angles P-C4'-P energy: -15.375 tors. eta vs tors. theta energy: -6.260 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 288 Temperature: 1.350000 Total energy: -292.178490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.178490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.178490 (E_RNA) where: Base-Base interactions energy: -152.919 where: short stacking energy: -86.375 Base-Backbone interact. energy: -1.571 local terms energy: -137.688599 where: bonds (distance) C4'-P energy: -36.734 bonds (distance) P-C4' energy: -36.361 flat angles C4'-P-C4' energy: -34.576 flat angles P-C4'-P energy: -23.118 tors. eta vs tors. theta energy: -6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 289 Temperature: 0.900000 Total energy: -770.430745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.430745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.430745 (E_RNA) where: Base-Base interactions energy: -537.770 where: short stacking energy: -223.562 Base-Backbone interact. energy: 2.460 local terms energy: -235.120411 where: bonds (distance) C4'-P energy: -42.622 bonds (distance) P-C4' energy: -47.019 flat angles C4'-P-C4' energy: -48.180 flat angles P-C4'-P energy: -33.823 tors. eta vs tors. theta energy: -63.477 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: 2, replica: 8 ===================================== Write number: 289 Temperature: 0.950000 Total energy: -760.754826 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.754826 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.754826 (E_RNA) where: Base-Base interactions energy: -529.029 where: short stacking energy: -226.302 Base-Backbone interact. energy: -0.031 local terms energy: -231.694904 where: bonds (distance) C4'-P energy: -34.651 bonds (distance) P-C4' energy: -43.652 flat angles C4'-P-C4' energy: -54.440 flat angles P-C4'-P energy: -38.484 tors. eta vs tors. theta energy: -60.468 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 289 Temperature: 1.000000 Total energy: -713.061696 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.061696 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.061696 (E_RNA) where: Base-Base interactions energy: -486.514 where: short stacking energy: -206.883 Base-Backbone interact. energy: -0.914 local terms energy: -225.633968 where: bonds (distance) C4'-P energy: -42.125 bonds (distance) P-C4' energy: -41.203 flat angles C4'-P-C4' energy: -46.118 flat angles P-C4'-P energy: -31.715 tors. eta vs tors. theta energy: -64.473 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: 4, replica: 3 ===================================== Write number: 289 Temperature: 1.050000 Total energy: -687.544277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -687.544277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -687.544277 (E_RNA) where: Base-Base interactions energy: -472.087 where: short stacking energy: -195.675 Base-Backbone interact. energy: -0.277 local terms energy: -215.180358 where: bonds (distance) C4'-P energy: -42.751 bonds (distance) P-C4' energy: -41.974 flat angles C4'-P-C4' energy: -42.350 flat angles P-C4'-P energy: -30.046 tors. eta vs tors. theta energy: -58.059 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 289 Temperature: 1.100000 Total energy: -680.008379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.008379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.008379 (E_RNA) where: Base-Base interactions energy: -461.459 where: short stacking energy: -183.226 Base-Backbone interact. energy: -0.142 local terms energy: -218.407074 where: bonds (distance) C4'-P energy: -48.472 bonds (distance) P-C4' energy: -43.606 flat angles C4'-P-C4' energy: -42.127 flat angles P-C4'-P energy: -32.124 tors. eta vs tors. theta energy: -52.078 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: 289 Temperature: 1.150000 Total energy: -591.767982 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.767982 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.767982 (E_RNA) where: Base-Base interactions energy: -389.016 where: short stacking energy: -171.976 Base-Backbone interact. energy: -0.893 local terms energy: -201.858888 where: bonds (distance) C4'-P energy: -33.833 bonds (distance) P-C4' energy: -50.917 flat angles C4'-P-C4' energy: -40.259 flat angles P-C4'-P energy: -28.838 tors. eta vs tors. theta energy: -48.011 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: 7 ===================================== Write number: 289 Temperature: 1.200000 Total energy: -475.511895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.511895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.511895 (E_RNA) where: Base-Base interactions energy: -304.904 where: short stacking energy: -122.786 Base-Backbone interact. energy: 0.344 local terms energy: -170.951152 where: bonds (distance) C4'-P energy: -42.763 bonds (distance) P-C4' energy: -34.413 flat angles C4'-P-C4' energy: -46.280 flat angles P-C4'-P energy: -22.070 tors. eta vs tors. theta energy: -25.424 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 289 Temperature: 1.250000 Total energy: -395.816322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.816322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.816322 (E_RNA) where: Base-Base interactions energy: -223.967 where: short stacking energy: -103.315 Base-Backbone interact. energy: -0.488 local terms energy: -171.361766 where: bonds (distance) C4'-P energy: -36.470 bonds (distance) P-C4' energy: -37.222 flat angles C4'-P-C4' energy: -46.963 flat angles P-C4'-P energy: -27.707 tors. eta vs tors. theta energy: -23.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 289 Temperature: 1.300000 Total energy: -318.702910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.702910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.702910 (E_RNA) where: Base-Base interactions energy: -167.967 where: short stacking energy: -101.836 Base-Backbone interact. energy: -0.627 local terms energy: -150.108677 where: bonds (distance) C4'-P energy: -37.190 bonds (distance) P-C4' energy: -34.841 flat angles C4'-P-C4' energy: -40.214 flat angles P-C4'-P energy: -19.420 tors. eta vs tors. theta energy: -18.445 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: 289 Temperature: 1.350000 Total energy: -292.738540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.738540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.738540 (E_RNA) where: Base-Base interactions energy: -146.166 where: short stacking energy: -89.472 Base-Backbone interact. energy: 0.110 local terms energy: -146.682497 where: bonds (distance) C4'-P energy: -42.399 bonds (distance) P-C4' energy: -44.431 flat angles C4'-P-C4' energy: -24.263 flat angles P-C4'-P energy: -19.204 tors. eta vs tors. theta energy: -16.386 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: 10 ===================================== Write number: 290 Temperature: 0.900000 Total energy: -775.259273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.259273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.259273 (E_RNA) where: Base-Base interactions energy: -531.039 where: short stacking energy: -225.968 Base-Backbone interact. energy: -1.317 local terms energy: -242.902688 where: bonds (distance) C4'-P energy: -42.444 bonds (distance) P-C4' energy: -43.815 flat angles C4'-P-C4' energy: -51.647 flat angles P-C4'-P energy: -36.688 tors. eta vs tors. theta energy: -68.309 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 290 Temperature: 0.950000 Total energy: -751.999767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.999767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.999767 (E_RNA) where: Base-Base interactions energy: -508.035 where: short stacking energy: -223.766 Base-Backbone interact. energy: -0.266 local terms energy: -243.698024 where: bonds (distance) C4'-P energy: -43.567 bonds (distance) P-C4' energy: -40.209 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -39.005 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: 3, replica: 6 ===================================== Write number: 290 Temperature: 1.000000 Total energy: -733.056664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.056664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.056664 (E_RNA) where: Base-Base interactions energy: -484.001 where: short stacking energy: -206.190 Base-Backbone interact. energy: -2.619 local terms energy: -246.437262 where: bonds (distance) C4'-P energy: -47.253 bonds (distance) P-C4' energy: -49.536 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -32.658 tors. eta vs tors. theta energy: -65.919 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: 290 Temperature: 1.050000 Total energy: -676.980751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.980751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.980751 (E_RNA) where: Base-Base interactions energy: -464.752 where: short stacking energy: -203.874 Base-Backbone interact. energy: -0.372 local terms energy: -211.856236 where: bonds (distance) C4'-P energy: -36.936 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -43.887 flat angles P-C4'-P energy: -38.275 tors. eta vs tors. theta energy: -49.150 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: 5, replica: 9 ===================================== Write number: 290 Temperature: 1.100000 Total energy: -639.987274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.987274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.987274 (E_RNA) where: Base-Base interactions energy: -441.323 where: short stacking energy: -186.802 Base-Backbone interact. energy: 1.877 local terms energy: -200.541851 where: bonds (distance) C4'-P energy: -40.601 bonds (distance) P-C4' energy: -42.658 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -26.219 tors. eta vs tors. theta energy: -44.810 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: 290 Temperature: 1.150000 Total energy: -568.131202 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.131202 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.131202 (E_RNA) where: Base-Base interactions energy: -371.044 where: short stacking energy: -160.706 Base-Backbone interact. energy: 1.511 local terms energy: -198.597924 where: bonds (distance) C4'-P energy: -44.195 bonds (distance) P-C4' energy: -40.204 flat angles C4'-P-C4' energy: -38.639 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -53.831 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: 7, replica: 7 ===================================== Write number: 290 Temperature: 1.200000 Total energy: -470.667570 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.667570 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.667570 (E_RNA) where: Base-Base interactions energy: -296.308 where: short stacking energy: -128.293 Base-Backbone interact. energy: -0.650 local terms energy: -173.710088 where: bonds (distance) C4'-P energy: -37.832 bonds (distance) P-C4' energy: -42.709 flat angles C4'-P-C4' energy: -30.851 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -35.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 290 Temperature: 1.250000 Total energy: -397.694316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -397.694316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -397.694316 (E_RNA) where: Base-Base interactions energy: -221.980 where: short stacking energy: -99.939 Base-Backbone interact. energy: -0.610 local terms energy: -175.104956 where: bonds (distance) C4'-P energy: -38.872 bonds (distance) P-C4' energy: -44.250 flat angles C4'-P-C4' energy: -44.693 flat angles P-C4'-P energy: -20.159 tors. eta vs tors. theta energy: -27.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 290 Temperature: 1.300000 Total energy: -304.388138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.388138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.388138 (E_RNA) where: Base-Base interactions energy: -171.813 where: short stacking energy: -97.749 Base-Backbone interact. energy: -0.494 local terms energy: -132.081564 where: bonds (distance) C4'-P energy: -43.525 bonds (distance) P-C4' energy: -36.591 flat angles C4'-P-C4' energy: -35.697 flat angles P-C4'-P energy: -9.761 tors. eta vs tors. theta energy: -6.507 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 290 Temperature: 1.350000 Total energy: -241.336113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.336113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.336113 (E_RNA) where: Base-Base interactions energy: -118.021 where: short stacking energy: -73.566 Base-Backbone interact. energy: -0.773 local terms energy: -122.542012 where: bonds (distance) C4'-P energy: -32.561 bonds (distance) P-C4' energy: -46.455 flat angles C4'-P-C4' energy: -34.621 flat angles P-C4'-P energy: -16.562 tors. eta vs tors. theta energy: 7.656 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: 1, replica: 10 ===================================== Write number: 291 Temperature: 0.900000 Total energy: -777.546226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.546226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.546226 (E_RNA) where: Base-Base interactions energy: -542.209 where: short stacking energy: -233.458 Base-Backbone interact. energy: -0.991 local terms energy: -234.345808 where: bonds (distance) C4'-P energy: -47.342 bonds (distance) P-C4' energy: -37.072 flat angles C4'-P-C4' energy: -51.780 flat angles P-C4'-P energy: -29.940 tors. eta vs tors. theta energy: -68.212 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: 8 ===================================== Write number: 291 Temperature: 0.950000 Total energy: -745.782894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.782894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.782894 (E_RNA) where: Base-Base interactions energy: -515.421 where: short stacking energy: -232.490 Base-Backbone interact. energy: -1.084 local terms energy: -229.278153 where: bonds (distance) C4'-P energy: -40.529 bonds (distance) P-C4' energy: -44.828 flat angles C4'-P-C4' energy: -47.456 flat angles P-C4'-P energy: -29.424 tors. eta vs tors. theta energy: -67.040 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 291 Temperature: 1.000000 Total energy: -704.243767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.243767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.243767 (E_RNA) where: Base-Base interactions energy: -483.148 where: short stacking energy: -206.852 Base-Backbone interact. energy: -0.151 local terms energy: -220.943981 where: bonds (distance) C4'-P energy: -42.991 bonds (distance) P-C4' energy: -44.459 flat angles C4'-P-C4' energy: -44.209 flat angles P-C4'-P energy: -30.679 tors. eta vs tors. theta energy: -58.606 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: 4, replica: 3 ===================================== Write number: 291 Temperature: 1.050000 Total energy: -701.302667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.302667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.302667 (E_RNA) where: Base-Base interactions energy: -483.477 where: short stacking energy: -210.842 Base-Backbone interact. energy: -0.873 local terms energy: -216.952109 where: bonds (distance) C4'-P energy: -30.982 bonds (distance) P-C4' energy: -44.268 flat angles C4'-P-C4' energy: -41.211 flat angles P-C4'-P energy: -36.326 tors. eta vs tors. theta energy: -64.165 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: 5, replica: 9 ===================================== Write number: 291 Temperature: 1.100000 Total energy: -639.554248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.554248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.554248 (E_RNA) where: Base-Base interactions energy: -441.900 where: short stacking energy: -184.512 Base-Backbone interact. energy: 0.132 local terms energy: -197.786366 where: bonds (distance) C4'-P energy: -39.613 bonds (distance) P-C4' energy: -39.254 flat angles C4'-P-C4' energy: -42.364 flat angles P-C4'-P energy: -28.093 tors. eta vs tors. theta energy: -48.462 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: 4 ===================================== Write number: 291 Temperature: 1.150000 Total energy: -588.939311 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.939311 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.939311 (E_RNA) where: Base-Base interactions energy: -384.259 where: short stacking energy: -171.240 Base-Backbone interact. energy: -2.678 local terms energy: -202.001756 where: bonds (distance) C4'-P energy: -43.849 bonds (distance) P-C4' energy: -37.703 flat angles C4'-P-C4' energy: -41.833 flat angles P-C4'-P energy: -32.716 tors. eta vs tors. theta energy: -45.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 291 Temperature: 1.200000 Total energy: -495.966441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.966441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.966441 (E_RNA) where: Base-Base interactions energy: -318.202 where: short stacking energy: -157.108 Base-Backbone interact. energy: 0.752 local terms energy: -178.516406 where: bonds (distance) C4'-P energy: -31.385 bonds (distance) P-C4' energy: -46.862 flat angles C4'-P-C4' energy: -27.086 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -42.590 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: 2 ===================================== Write number: 291 Temperature: 1.250000 Total energy: -411.350677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.350677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.350677 (E_RNA) where: Base-Base interactions energy: -259.635 where: short stacking energy: -122.224 Base-Backbone interact. energy: 1.706 local terms energy: -153.422388 where: bonds (distance) C4'-P energy: -27.833 bonds (distance) P-C4' energy: -38.766 flat angles C4'-P-C4' energy: -41.914 flat angles P-C4'-P energy: -28.988 tors. eta vs tors. theta energy: -15.921 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: 9, replica: 1 ===================================== Write number: 291 Temperature: 1.300000 Total energy: -302.466471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.466471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.466471 (E_RNA) where: Base-Base interactions energy: -176.492 where: short stacking energy: -100.071 Base-Backbone interact. energy: -0.304 local terms energy: -125.670385 where: bonds (distance) C4'-P energy: -43.796 bonds (distance) P-C4' energy: -30.777 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -14.703 tors. eta vs tors. theta energy: -6.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 291 Temperature: 1.350000 Total energy: -197.379331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.379331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.379331 (E_RNA) where: Base-Base interactions energy: -62.457 where: short stacking energy: -47.935 Base-Backbone interact. energy: -0.841 local terms energy: -134.081275 where: bonds (distance) C4'-P energy: -36.798 bonds (distance) P-C4' energy: -45.096 flat angles C4'-P-C4' energy: -37.290 flat angles P-C4'-P energy: -18.515 tors. eta vs tors. theta energy: 3.618 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: 10 ===================================== Write number: 292 Temperature: 0.900000 Total energy: -776.941051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.941051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.941051 (E_RNA) where: Base-Base interactions energy: -535.035 where: short stacking energy: -237.030 Base-Backbone interact. energy: -0.368 local terms energy: -241.537953 where: bonds (distance) C4'-P energy: -48.969 bonds (distance) P-C4' energy: -39.043 flat angles C4'-P-C4' energy: -56.669 flat angles P-C4'-P energy: -27.373 tors. eta vs tors. theta energy: -69.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 292 Temperature: 0.950000 Total energy: -752.622987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.622987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.622987 (E_RNA) where: Base-Base interactions energy: -529.832 where: short stacking energy: -221.671 Base-Backbone interact. energy: -0.737 local terms energy: -222.053809 where: bonds (distance) C4'-P energy: -37.741 bonds (distance) P-C4' energy: -42.856 flat angles C4'-P-C4' energy: -48.849 flat angles P-C4'-P energy: -30.920 tors. eta vs tors. theta energy: -61.689 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: 3, replica: 6 ===================================== Write number: 292 Temperature: 1.000000 Total energy: -714.854373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.854373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.854373 (E_RNA) where: Base-Base interactions energy: -483.725 where: short stacking energy: -227.559 Base-Backbone interact. energy: -0.320 local terms energy: -230.808996 where: bonds (distance) C4'-P energy: -38.842 bonds (distance) P-C4' energy: -48.043 flat angles C4'-P-C4' energy: -48.926 flat angles P-C4'-P energy: -30.592 tors. eta vs tors. theta energy: -64.407 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: 4, replica: 3 ===================================== Write number: 292 Temperature: 1.050000 Total energy: -698.160041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.160041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.160041 (E_RNA) where: Base-Base interactions energy: -469.402 where: short stacking energy: -208.438 Base-Backbone interact. energy: 0.951 local terms energy: -229.708975 where: bonds (distance) C4'-P energy: -44.956 bonds (distance) P-C4' energy: -38.255 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -35.611 tors. eta vs tors. theta energy: -62.095 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: 5, replica: 4 ===================================== Write number: 292 Temperature: 1.100000 Total energy: -604.755450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.755450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.755450 (E_RNA) where: Base-Base interactions energy: -411.780 where: short stacking energy: -174.086 Base-Backbone interact. energy: 0.067 local terms energy: -193.042475 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -37.759 flat angles C4'-P-C4' energy: -40.346 flat angles P-C4'-P energy: -33.697 tors. eta vs tors. theta energy: -42.847 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 292 Temperature: 1.150000 Total energy: -626.967080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.967080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.967080 (E_RNA) where: Base-Base interactions energy: -431.276 where: short stacking energy: -199.169 Base-Backbone interact. energy: -0.290 local terms energy: -195.401656 where: bonds (distance) C4'-P energy: -36.420 bonds (distance) P-C4' energy: -38.906 flat angles C4'-P-C4' energy: -36.966 flat angles P-C4'-P energy: -24.722 tors. eta vs tors. theta energy: -58.387 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: 7, replica: 7 ===================================== Write number: 292 Temperature: 1.200000 Total energy: -465.913486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.913486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.913486 (E_RNA) where: Base-Base interactions energy: -303.202 where: short stacking energy: -134.114 Base-Backbone interact. energy: -0.330 local terms energy: -162.381299 where: bonds (distance) C4'-P energy: -38.401 bonds (distance) P-C4' energy: -25.237 flat angles C4'-P-C4' energy: -46.218 flat angles P-C4'-P energy: -20.911 tors. eta vs tors. theta energy: -31.614 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 292 Temperature: 1.250000 Total energy: -385.414876 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -385.414876 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -385.414876 (E_RNA) where: Base-Base interactions energy: -241.320 where: short stacking energy: -100.881 Base-Backbone interact. energy: 0.797 local terms energy: -144.892024 where: bonds (distance) C4'-P energy: -28.466 bonds (distance) P-C4' energy: -37.812 flat angles C4'-P-C4' energy: -37.702 flat angles P-C4'-P energy: -27.278 tors. eta vs tors. theta energy: -13.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 292 Temperature: 1.300000 Total energy: -287.539012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.539012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.539012 (E_RNA) where: Base-Base interactions energy: -142.023 where: short stacking energy: -75.545 Base-Backbone interact. energy: 0.798 local terms energy: -146.313945 where: bonds (distance) C4'-P energy: -43.757 bonds (distance) P-C4' energy: -42.405 flat angles C4'-P-C4' energy: -33.908 flat angles P-C4'-P energy: -17.570 tors. eta vs tors. theta energy: -8.674 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: 10, replica: 5 ===================================== Write number: 292 Temperature: 1.350000 Total energy: -207.886047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.886047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.886047 (E_RNA) where: Base-Base interactions energy: -89.238 where: short stacking energy: -75.879 Base-Backbone interact. energy: -1.085 local terms energy: -117.563246 where: bonds (distance) C4'-P energy: -36.077 bonds (distance) P-C4' energy: -40.475 flat angles C4'-P-C4' energy: -33.797 flat angles P-C4'-P energy: -9.937 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: 10 ===================================== Write number: 293 Temperature: 0.900000 Total energy: -780.820320 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.820320 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.820320 (E_RNA) where: Base-Base interactions energy: -537.527 where: short stacking energy: -230.695 Base-Backbone interact. energy: -0.744 local terms energy: -242.549666 where: bonds (distance) C4'-P energy: -41.246 bonds (distance) P-C4' energy: -53.044 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -32.264 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: 2, replica: 8 ===================================== Write number: 293 Temperature: 0.950000 Total energy: -748.996784 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.996784 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.996784 (E_RNA) where: Base-Base interactions energy: -517.359 where: short stacking energy: -232.859 Base-Backbone interact. energy: -0.707 local terms energy: -230.930983 where: bonds (distance) C4'-P energy: -38.475 bonds (distance) P-C4' energy: -44.560 flat angles C4'-P-C4' energy: -46.642 flat angles P-C4'-P energy: -38.866 tors. eta vs tors. theta energy: -62.388 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: 3, replica: 6 ===================================== Write number: 293 Temperature: 1.000000 Total energy: -726.371494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.371494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.371494 (E_RNA) where: Base-Base interactions energy: -485.776 where: short stacking energy: -208.615 Base-Backbone interact. energy: -0.193 local terms energy: -240.402402 where: bonds (distance) C4'-P energy: -45.947 bonds (distance) P-C4' energy: -48.133 flat angles C4'-P-C4' energy: -44.743 flat angles P-C4'-P energy: -30.788 tors. eta vs tors. theta energy: -70.791 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: 3 ===================================== Write number: 293 Temperature: 1.050000 Total energy: -703.519947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.519947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.519947 (E_RNA) where: Base-Base interactions energy: -484.684 where: short stacking energy: -195.219 Base-Backbone interact. energy: 0.322 local terms energy: -219.158782 where: bonds (distance) C4'-P energy: -44.020 bonds (distance) P-C4' energy: -47.457 flat angles C4'-P-C4' energy: -44.221 flat angles P-C4'-P energy: -28.827 tors. eta vs tors. theta energy: -54.633 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 293 Temperature: 1.100000 Total energy: -599.471693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.471693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.471693 (E_RNA) where: Base-Base interactions energy: -387.284 where: short stacking energy: -192.396 Base-Backbone interact. energy: 1.488 local terms energy: -213.676212 where: bonds (distance) C4'-P energy: -44.756 bonds (distance) P-C4' energy: -37.347 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -32.345 tors. eta vs tors. theta energy: -48.576 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: 293 Temperature: 1.150000 Total energy: -625.737232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.737232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.737232 (E_RNA) where: Base-Base interactions energy: -429.359 where: short stacking energy: -187.620 Base-Backbone interact. energy: -0.818 local terms energy: -195.560393 where: bonds (distance) C4'-P energy: -40.189 bonds (distance) P-C4' energy: -28.162 flat angles C4'-P-C4' energy: -42.954 flat angles P-C4'-P energy: -27.262 tors. eta vs tors. theta energy: -56.994 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: 7 ===================================== Write number: 293 Temperature: 1.200000 Total energy: -503.691783 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.691783 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.691783 (E_RNA) where: Base-Base interactions energy: -317.890 where: short stacking energy: -152.186 Base-Backbone interact. energy: -0.504 local terms energy: -185.297945 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -38.341 flat angles C4'-P-C4' energy: -37.149 flat angles P-C4'-P energy: -30.768 tors. eta vs tors. theta energy: -35.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 293 Temperature: 1.250000 Total energy: -287.125467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.125467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.125467 (E_RNA) where: Base-Base interactions energy: -142.123 where: short stacking energy: -79.610 Base-Backbone interact. energy: 0.037 local terms energy: -145.039857 where: bonds (distance) C4'-P energy: -38.118 bonds (distance) P-C4' energy: -43.101 flat angles C4'-P-C4' energy: -30.770 flat angles P-C4'-P energy: -21.432 tors. eta vs tors. theta energy: -11.618 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: 9, replica: 2 ===================================== Write number: 293 Temperature: 1.300000 Total energy: -398.872829 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.872829 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.872829 (E_RNA) where: Base-Base interactions energy: -238.115 where: short stacking energy: -123.422 Base-Backbone interact. energy: 0.431 local terms energy: -161.188880 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -38.104 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -20.266 tors. eta vs tors. theta energy: -19.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 293 Temperature: 1.350000 Total energy: -197.239316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.239316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.239316 (E_RNA) where: Base-Base interactions energy: -84.929 where: short stacking energy: -54.635 Base-Backbone interact. energy: 1.236 local terms energy: -113.545872 where: bonds (distance) C4'-P energy: -35.138 bonds (distance) P-C4' energy: -31.146 flat angles C4'-P-C4' energy: -31.199 flat angles P-C4'-P energy: -24.920 tors. eta vs tors. theta energy: 8.857 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: 1, replica: 8 ===================================== Write number: 294 Temperature: 0.900000 Total energy: -748.295097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.295097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.295097 (E_RNA) where: Base-Base interactions energy: -494.454 where: short stacking energy: -229.538 Base-Backbone interact. energy: -0.915 local terms energy: -252.925890 where: bonds (distance) C4'-P energy: -48.244 bonds (distance) P-C4' energy: -53.094 flat angles C4'-P-C4' energy: -50.706 flat angles P-C4'-P energy: -34.953 tors. eta vs tors. theta energy: -65.928 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: 2, replica: 10 ===================================== Write number: 294 Temperature: 0.950000 Total energy: -748.752496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.752496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.752496 (E_RNA) where: Base-Base interactions energy: -509.290 where: short stacking energy: -221.766 Base-Backbone interact. energy: -3.080 local terms energy: -236.382175 where: bonds (distance) C4'-P energy: -44.820 bonds (distance) P-C4' energy: -40.978 flat angles C4'-P-C4' energy: -55.408 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -66.788 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: 3, replica: 3 ===================================== Write number: 294 Temperature: 1.000000 Total energy: -721.396200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.396200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.396200 (E_RNA) where: Base-Base interactions energy: -495.295 where: short stacking energy: -208.832 Base-Backbone interact. energy: -1.478 local terms energy: -224.623063 where: bonds (distance) C4'-P energy: -43.417 bonds (distance) P-C4' energy: -46.166 flat angles C4'-P-C4' energy: -42.094 flat angles P-C4'-P energy: -34.748 tors. eta vs tors. theta energy: -58.197 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: 6 ===================================== Write number: 294 Temperature: 1.050000 Total energy: -693.167179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.167179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.167179 (E_RNA) where: Base-Base interactions energy: -468.700 where: short stacking energy: -209.902 Base-Backbone interact. energy: 1.635 local terms energy: -226.102402 where: bonds (distance) C4'-P energy: -43.715 bonds (distance) P-C4' energy: -42.951 flat angles C4'-P-C4' energy: -48.096 flat angles P-C4'-P energy: -25.482 tors. eta vs tors. theta energy: -65.859 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: 5, replica: 9 ===================================== Write number: 294 Temperature: 1.100000 Total energy: -645.417515 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.417515 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.417515 (E_RNA) where: Base-Base interactions energy: -443.658 where: short stacking energy: -187.859 Base-Backbone interact. energy: 0.043 local terms energy: -201.802656 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -43.013 flat angles C4'-P-C4' energy: -42.828 flat angles P-C4'-P energy: -21.500 tors. eta vs tors. theta energy: -52.926 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: 4 ===================================== Write number: 294 Temperature: 1.150000 Total energy: -563.296376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.296376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.296376 (E_RNA) where: Base-Base interactions energy: -376.113 where: short stacking energy: -160.861 Base-Backbone interact. energy: 0.312 local terms energy: -187.495903 where: bonds (distance) C4'-P energy: -35.239 bonds (distance) P-C4' energy: -42.177 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -32.500 tors. eta vs tors. theta energy: -30.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 294 Temperature: 1.200000 Total energy: -502.537513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.537513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.537513 (E_RNA) where: Base-Base interactions energy: -333.475 where: short stacking energy: -156.672 Base-Backbone interact. energy: -1.327 local terms energy: -167.735259 where: bonds (distance) C4'-P energy: -33.231 bonds (distance) P-C4' energy: -34.029 flat angles C4'-P-C4' energy: -45.305 flat angles P-C4'-P energy: -15.359 tors. eta vs tors. theta energy: -39.812 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: 1 ===================================== Write number: 294 Temperature: 1.250000 Total energy: -311.690746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -311.690746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -311.690746 (E_RNA) where: Base-Base interactions energy: -166.851 where: short stacking energy: -116.177 Base-Backbone interact. energy: -0.266 local terms energy: -144.574549 where: bonds (distance) C4'-P energy: -29.319 bonds (distance) P-C4' energy: -40.272 flat angles C4'-P-C4' energy: -37.720 flat angles P-C4'-P energy: -19.155 tors. eta vs tors. theta energy: -18.109 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: 9, replica: 2 ===================================== Write number: 294 Temperature: 1.300000 Total energy: -369.984362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.984362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.984362 (E_RNA) where: Base-Base interactions energy: -233.328 where: short stacking energy: -108.965 Base-Backbone interact. energy: -0.158 local terms energy: -136.497880 where: bonds (distance) C4'-P energy: -32.839 bonds (distance) P-C4' energy: -43.870 flat angles C4'-P-C4' energy: -39.155 flat angles P-C4'-P energy: -14.249 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: 10, replica: 5 ===================================== Write number: 294 Temperature: 1.350000 Total energy: -189.905154 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.905154 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.905154 (E_RNA) where: Base-Base interactions energy: -67.196 where: short stacking energy: -62.768 Base-Backbone interact. energy: 7.015 local terms energy: -129.723742 where: bonds (distance) C4'-P energy: -44.596 bonds (distance) P-C4' energy: -32.261 flat angles C4'-P-C4' energy: -30.358 flat angles P-C4'-P energy: -24.575 tors. eta vs tors. theta energy: 2.067 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: 1, replica: 8 ===================================== Write number: 295 Temperature: 0.900000 Total energy: -751.133164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.133164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.133164 (E_RNA) where: Base-Base interactions energy: -515.526 where: short stacking energy: -236.054 Base-Backbone interact. energy: -0.462 local terms energy: -235.144853 where: bonds (distance) C4'-P energy: -38.275 bonds (distance) P-C4' energy: -46.659 flat angles C4'-P-C4' energy: -51.879 flat angles P-C4'-P energy: -28.629 tors. eta vs tors. theta energy: -69.703 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: 10 ===================================== Write number: 295 Temperature: 0.950000 Total energy: -754.279907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.279907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.279907 (E_RNA) where: Base-Base interactions energy: -516.599 where: short stacking energy: -226.216 Base-Backbone interact. energy: -0.684 local terms energy: -236.997533 where: bonds (distance) C4'-P energy: -35.860 bonds (distance) P-C4' energy: -47.483 flat angles C4'-P-C4' energy: -53.069 flat angles P-C4'-P energy: -34.517 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: 3, replica: 3 ===================================== Write number: 295 Temperature: 1.000000 Total energy: -721.567115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.567115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.567115 (E_RNA) where: Base-Base interactions energy: -493.553 where: short stacking energy: -217.318 Base-Backbone interact. energy: -0.676 local terms energy: -227.337574 where: bonds (distance) C4'-P energy: -40.344 bonds (distance) P-C4' energy: -40.096 flat angles C4'-P-C4' energy: -46.717 flat angles P-C4'-P energy: -35.237 tors. eta vs tors. theta energy: -64.944 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: 4, replica: 6 ===================================== Write number: 295 Temperature: 1.050000 Total energy: -698.436383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.436383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.436383 (E_RNA) where: Base-Base interactions energy: -475.698 where: short stacking energy: -217.511 Base-Backbone interact. energy: -0.438 local terms energy: -222.299862 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -46.726 flat angles C4'-P-C4' energy: -46.713 flat angles P-C4'-P energy: -27.432 tors. eta vs tors. theta energy: -67.252 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: 9 ===================================== Write number: 295 Temperature: 1.100000 Total energy: -630.463387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.463387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.463387 (E_RNA) where: Base-Base interactions energy: -423.699 where: short stacking energy: -182.954 Base-Backbone interact. energy: -0.579 local terms energy: -206.184926 where: bonds (distance) C4'-P energy: -40.748 bonds (distance) P-C4' energy: -38.596 flat angles C4'-P-C4' energy: -49.662 flat angles P-C4'-P energy: -31.819 tors. eta vs tors. theta energy: -45.359 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: 4 ===================================== Write number: 295 Temperature: 1.150000 Total energy: -620.364710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.364710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.364710 (E_RNA) where: Base-Base interactions energy: -430.748 where: short stacking energy: -187.386 Base-Backbone interact. energy: 0.349 local terms energy: -189.965207 where: bonds (distance) C4'-P energy: -36.406 bonds (distance) P-C4' energy: -32.400 flat angles C4'-P-C4' energy: -35.800 flat angles P-C4'-P energy: -25.951 tors. eta vs tors. theta energy: -59.407 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: 7 ===================================== Write number: 295 Temperature: 1.200000 Total energy: -545.402091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.402091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.402091 (E_RNA) where: Base-Base interactions energy: -351.301 where: short stacking energy: -167.338 Base-Backbone interact. energy: -1.255 local terms energy: -192.846463 where: bonds (distance) C4'-P energy: -43.831 bonds (distance) P-C4' energy: -33.905 flat angles C4'-P-C4' energy: -45.141 flat angles P-C4'-P energy: -18.177 tors. eta vs tors. theta energy: -51.792 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: 2 ===================================== Write number: 295 Temperature: 1.250000 Total energy: -373.196575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -373.196575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -373.196575 (E_RNA) where: Base-Base interactions energy: -220.367 where: short stacking energy: -99.529 Base-Backbone interact. energy: -1.457 local terms energy: -151.372831 where: bonds (distance) C4'-P energy: -39.039 bonds (distance) P-C4' energy: -40.386 flat angles C4'-P-C4' energy: -34.668 flat angles P-C4'-P energy: -27.270 tors. eta vs tors. theta energy: -10.010 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: 9, replica: 1 ===================================== Write number: 295 Temperature: 1.300000 Total energy: -279.763430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.763430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.763430 (E_RNA) where: Base-Base interactions energy: -130.201 where: short stacking energy: -77.461 Base-Backbone interact. energy: 1.048 local terms energy: -150.609959 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -37.663 flat angles P-C4'-P energy: -21.119 tors. eta vs tors. theta energy: -0.857 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: 5 ===================================== Write number: 295 Temperature: 1.350000 Total energy: -201.252238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.252238 (E_RNA) where: Base-Base interactions energy: -77.284 where: short stacking energy: -58.812 Base-Backbone interact. energy: -0.790 local terms energy: -123.178347 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -39.896 flat angles C4'-P-C4' energy: -25.736 flat angles P-C4'-P energy: -24.303 tors. eta vs tors. theta energy: 1.623 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: 8 ===================================== Write number: 296 Temperature: 0.900000 Total energy: -761.961931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.961931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.961931 (E_RNA) where: Base-Base interactions energy: -512.508 where: short stacking energy: -233.635 Base-Backbone interact. energy: -1.497 local terms energy: -247.957565 where: bonds (distance) C4'-P energy: -43.435 bonds (distance) P-C4' energy: -51.011 flat angles C4'-P-C4' energy: -54.733 flat angles P-C4'-P energy: -32.413 tors. eta vs tors. theta energy: -66.365 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 296 Temperature: 0.950000 Total energy: -772.566483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.566483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.566483 (E_RNA) where: Base-Base interactions energy: -536.212 where: short stacking energy: -231.471 Base-Backbone interact. energy: -1.047 local terms energy: -235.306813 where: bonds (distance) C4'-P energy: -47.515 bonds (distance) P-C4' energy: -46.152 flat angles C4'-P-C4' energy: -46.003 flat angles P-C4'-P energy: -33.194 tors. eta vs tors. theta energy: -62.442 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: 3, replica: 3 ===================================== Write number: 296 Temperature: 1.000000 Total energy: -722.690477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.690477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.690477 (E_RNA) where: Base-Base interactions energy: -500.145 where: short stacking energy: -212.562 Base-Backbone interact. energy: -0.074 local terms energy: -222.470971 where: bonds (distance) C4'-P energy: -37.475 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -33.452 tors. eta vs tors. theta energy: -60.456 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: 4, replica: 6 ===================================== Write number: 296 Temperature: 1.050000 Total energy: -677.060641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.060641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.060641 (E_RNA) where: Base-Base interactions energy: -469.337 where: short stacking energy: -210.012 Base-Backbone interact. energy: -0.756 local terms energy: -206.967513 where: bonds (distance) C4'-P energy: -41.509 bonds (distance) P-C4' energy: -36.889 flat angles C4'-P-C4' energy: -44.167 flat angles P-C4'-P energy: -21.212 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: 5, replica: 9 ===================================== Write number: 296 Temperature: 1.100000 Total energy: -636.471584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.471584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.471584 (E_RNA) where: Base-Base interactions energy: -425.955 where: short stacking energy: -176.727 Base-Backbone interact. energy: -1.451 local terms energy: -209.065459 where: bonds (distance) C4'-P energy: -44.577 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -48.795 flat angles P-C4'-P energy: -29.814 tors. eta vs tors. theta energy: -42.955 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 296 Temperature: 1.150000 Total energy: -580.382794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -580.382794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -580.382794 (E_RNA) where: Base-Base interactions energy: -384.591 where: short stacking energy: -171.349 Base-Backbone interact. energy: -1.118 local terms energy: -194.674001 where: bonds (distance) C4'-P energy: -41.676 bonds (distance) P-C4' energy: -45.733 flat angles C4'-P-C4' energy: -38.458 flat angles P-C4'-P energy: -19.831 tors. eta vs tors. theta energy: -48.977 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: 7 ===================================== Write number: 296 Temperature: 1.200000 Total energy: -506.025900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.025900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.025900 (E_RNA) where: Base-Base interactions energy: -329.109 where: short stacking energy: -154.238 Base-Backbone interact. energy: -0.333 local terms energy: -176.583620 where: bonds (distance) C4'-P energy: -43.888 bonds (distance) P-C4' energy: -39.978 flat angles C4'-P-C4' energy: -39.479 flat angles P-C4'-P energy: -20.786 tors. eta vs tors. theta energy: -32.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 296 Temperature: 1.250000 Total energy: -387.879697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.879697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.879697 (E_RNA) where: Base-Base interactions energy: -227.810 where: short stacking energy: -105.379 Base-Backbone interact. energy: -1.051 local terms energy: -159.018605 where: bonds (distance) C4'-P energy: -29.117 bonds (distance) P-C4' energy: -43.889 flat angles C4'-P-C4' energy: -42.486 flat angles P-C4'-P energy: -23.315 tors. eta vs tors. theta energy: -20.211 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: 296 Temperature: 1.300000 Total energy: -277.095794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.095794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.095794 (E_RNA) where: Base-Base interactions energy: -146.425 where: short stacking energy: -77.472 Base-Backbone interact. energy: 1.170 local terms energy: -131.840280 where: bonds (distance) C4'-P energy: -37.113 bonds (distance) P-C4' energy: -39.166 flat angles C4'-P-C4' energy: -34.529 flat angles P-C4'-P energy: -22.929 tors. eta vs tors. theta energy: 1.896 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: 5 ===================================== Write number: 296 Temperature: 1.350000 Total energy: -222.003727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.003727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.003727 (E_RNA) where: Base-Base interactions energy: -94.273 where: short stacking energy: -67.598 Base-Backbone interact. energy: -1.873 local terms energy: -125.857339 where: bonds (distance) C4'-P energy: -30.980 bonds (distance) P-C4' energy: -37.954 flat angles C4'-P-C4' energy: -39.483 flat angles P-C4'-P energy: -16.532 tors. eta vs tors. theta energy: -0.909 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: 8 ===================================== Write number: 297 Temperature: 0.900000 Total energy: -760.378555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.378555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.378555 (E_RNA) where: Base-Base interactions energy: -509.851 where: short stacking energy: -234.436 Base-Backbone interact. energy: -0.254 local terms energy: -250.274148 where: bonds (distance) C4'-P energy: -46.365 bonds (distance) P-C4' energy: -49.843 flat angles C4'-P-C4' energy: -49.849 flat angles P-C4'-P energy: -34.087 tors. eta vs tors. theta energy: -70.129 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 297 Temperature: 0.950000 Total energy: -754.721300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.721300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.721300 (E_RNA) where: Base-Base interactions energy: -516.992 where: short stacking energy: -221.484 Base-Backbone interact. energy: -0.941 local terms energy: -236.787892 where: bonds (distance) C4'-P energy: -38.968 bonds (distance) P-C4' energy: -46.326 flat angles C4'-P-C4' energy: -44.948 flat angles P-C4'-P energy: -36.989 tors. eta vs tors. theta energy: -69.557 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: 10 ===================================== Write number: 297 Temperature: 1.000000 Total energy: -759.175121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.175121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.175121 (E_RNA) where: Base-Base interactions energy: -531.841 where: short stacking energy: -227.742 Base-Backbone interact. energy: -1.918 local terms energy: -225.415962 where: bonds (distance) C4'-P energy: -47.308 bonds (distance) P-C4' energy: -47.066 flat angles C4'-P-C4' energy: -43.709 flat angles P-C4'-P energy: -24.841 tors. eta vs tors. theta energy: -62.493 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: 4, replica: 9 ===================================== Write number: 297 Temperature: 1.050000 Total energy: -661.117195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.117195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.117195 (E_RNA) where: Base-Base interactions energy: -448.999 where: short stacking energy: -193.084 Base-Backbone interact. energy: -1.462 local terms energy: -210.656152 where: bonds (distance) C4'-P energy: -43.725 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -45.967 flat angles P-C4'-P energy: -23.934 tors. eta vs tors. theta energy: -48.829 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: 6 ===================================== Write number: 297 Temperature: 1.100000 Total energy: -649.817270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.817270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.817270 (E_RNA) where: Base-Base interactions energy: -440.807 where: short stacking energy: -198.584 Base-Backbone interact. energy: -0.006 local terms energy: -209.004360 where: bonds (distance) C4'-P energy: -43.598 bonds (distance) P-C4' energy: -39.715 flat angles C4'-P-C4' energy: -47.873 flat angles P-C4'-P energy: -21.690 tors. eta vs tors. theta energy: -56.127 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: 6, replica: 4 ===================================== Write number: 297 Temperature: 1.150000 Total energy: -610.253971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.253971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.253971 (E_RNA) where: Base-Base interactions energy: -406.591 where: short stacking energy: -184.542 Base-Backbone interact. energy: 1.222 local terms energy: -204.884943 where: bonds (distance) C4'-P energy: -30.318 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -47.887 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -44.583 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 297 Temperature: 1.200000 Total energy: -501.928330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.928330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.928330 (E_RNA) where: Base-Base interactions energy: -327.659 where: short stacking energy: -137.113 Base-Backbone interact. energy: 1.879 local terms energy: -176.148152 where: bonds (distance) C4'-P energy: -34.866 bonds (distance) P-C4' energy: -39.445 flat angles C4'-P-C4' energy: -44.424 flat angles P-C4'-P energy: -23.330 tors. eta vs tors. theta energy: -34.082 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: 1 ===================================== Write number: 297 Temperature: 1.250000 Total energy: -300.060283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -300.060283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -300.060283 (E_RNA) where: Base-Base interactions energy: -146.908 where: short stacking energy: -87.980 Base-Backbone interact. energy: -1.151 local terms energy: -152.001057 where: bonds (distance) C4'-P energy: -32.593 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -42.338 flat angles P-C4'-P energy: -25.788 tors. eta vs tors. theta energy: -11.243 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: 9, replica: 2 ===================================== Write number: 297 Temperature: 1.300000 Total energy: -356.246800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.246800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.246800 (E_RNA) where: Base-Base interactions energy: -209.523 where: short stacking energy: -93.425 Base-Backbone interact. energy: -1.892 local terms energy: -144.831835 where: bonds (distance) C4'-P energy: -32.483 bonds (distance) P-C4' energy: -45.706 flat angles C4'-P-C4' energy: -42.784 flat angles P-C4'-P energy: -16.131 tors. eta vs tors. theta energy: -7.728 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: 10, replica: 5 ===================================== Write number: 297 Temperature: 1.350000 Total energy: -264.797671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -264.797671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -264.797671 (E_RNA) where: Base-Base interactions energy: -136.657 where: short stacking energy: -66.309 Base-Backbone interact. energy: 1.408 local terms energy: -129.548904 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -45.954 flat angles C4'-P-C4' energy: -23.439 flat angles P-C4'-P energy: -24.778 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: 8 ===================================== Write number: 298 Temperature: 0.900000 Total energy: -761.601346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.601346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.601346 (E_RNA) where: Base-Base interactions energy: -506.387 where: short stacking energy: -225.442 Base-Backbone interact. energy: -1.151 local terms energy: -254.062827 where: bonds (distance) C4'-P energy: -49.795 bonds (distance) P-C4' energy: -46.555 flat angles C4'-P-C4' energy: -55.179 flat angles P-C4'-P energy: -33.694 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: 3 ===================================== Write number: 298 Temperature: 0.950000 Total energy: -744.258149 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.258149 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.258149 (E_RNA) where: Base-Base interactions energy: -514.030 where: short stacking energy: -218.553 Base-Backbone interact. energy: -0.089 local terms energy: -230.138948 where: bonds (distance) C4'-P energy: -40.832 bonds (distance) P-C4' energy: -52.449 flat angles C4'-P-C4' energy: -45.131 flat angles P-C4'-P energy: -28.876 tors. eta vs tors. theta energy: -62.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 298 Temperature: 1.000000 Total energy: -681.625605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.625605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.625605 (E_RNA) where: Base-Base interactions energy: -474.528 where: short stacking energy: -197.619 Base-Backbone interact. energy: -1.640 local terms energy: -205.457638 where: bonds (distance) C4'-P energy: -33.969 bonds (distance) P-C4' energy: -44.990 flat angles C4'-P-C4' energy: -47.016 flat angles P-C4'-P energy: -25.441 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: 4, replica: 10 ===================================== Write number: 298 Temperature: 1.050000 Total energy: -721.105980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.105980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.105980 (E_RNA) where: Base-Base interactions energy: -497.840 where: short stacking energy: -214.980 Base-Backbone interact. energy: -0.768 local terms energy: -222.497949 where: bonds (distance) C4'-P energy: -45.327 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -41.924 flat angles P-C4'-P energy: -28.803 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: 5, replica: 4 ===================================== Write number: 298 Temperature: 1.100000 Total energy: -592.347101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.347101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.347101 (E_RNA) where: Base-Base interactions energy: -385.486 where: short stacking energy: -177.270 Base-Backbone interact. energy: -0.479 local terms energy: -206.381719 where: bonds (distance) C4'-P energy: -45.805 bonds (distance) P-C4' energy: -42.843 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -46.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 298 Temperature: 1.150000 Total energy: -677.466867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.466867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.466867 (E_RNA) where: Base-Base interactions energy: -468.763 where: short stacking energy: -197.357 Base-Backbone interact. energy: -0.371 local terms energy: -208.333185 where: bonds (distance) C4'-P energy: -36.857 bonds (distance) P-C4' energy: -41.641 flat angles C4'-P-C4' energy: -43.148 flat angles P-C4'-P energy: -27.032 tors. eta vs tors. theta energy: -59.655 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: 7 ===================================== Write number: 298 Temperature: 1.200000 Total energy: -502.125407 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.125407 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.125407 (E_RNA) where: Base-Base interactions energy: -322.263 where: short stacking energy: -139.763 Base-Backbone interact. energy: 0.185 local terms energy: -180.047759 where: bonds (distance) C4'-P energy: -36.599 bonds (distance) P-C4' energy: -40.741 flat angles C4'-P-C4' energy: -47.112 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -34.246 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: 8, replica: 1 ===================================== Write number: 298 Temperature: 1.250000 Total energy: -322.127751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.127751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.127751 (E_RNA) where: Base-Base interactions energy: -186.087 where: short stacking energy: -100.343 Base-Backbone interact. energy: 0.233 local terms energy: -136.273072 where: bonds (distance) C4'-P energy: -35.777 bonds (distance) P-C4' energy: -48.682 flat angles C4'-P-C4' energy: -25.948 flat angles P-C4'-P energy: -18.169 tors. eta vs tors. theta energy: -7.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 2 ===================================== Write number: 298 Temperature: 1.300000 Total energy: -394.609885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.609885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.609885 (E_RNA) where: Base-Base interactions energy: -242.050 where: short stacking energy: -124.980 Base-Backbone interact. energy: -2.824 local terms energy: -149.736772 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -41.648 flat angles C4'-P-C4' energy: -29.215 flat angles P-C4'-P energy: -21.692 tors. eta vs tors. theta energy: -21.191 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: 10, replica: 5 ===================================== Write number: 298 Temperature: 1.350000 Total energy: -285.561448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.561448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.561448 (E_RNA) where: Base-Base interactions energy: -155.733 where: short stacking energy: -79.009 Base-Backbone interact. energy: -0.652 local terms energy: -129.175754 where: bonds (distance) C4'-P energy: -35.482 bonds (distance) P-C4' energy: -36.010 flat angles C4'-P-C4' energy: -35.117 flat angles P-C4'-P energy: -23.366 tors. eta vs tors. theta energy: 0.800 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: 1, replica: 8 ===================================== Write number: 299 Temperature: 0.900000 Total energy: -779.008086 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.008086 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.008086 (E_RNA) where: Base-Base interactions energy: -523.886 where: short stacking energy: -235.780 Base-Backbone interact. energy: -1.509 local terms energy: -253.612632 where: bonds (distance) C4'-P energy: -45.362 bonds (distance) P-C4' energy: -52.870 flat angles C4'-P-C4' energy: -55.084 flat angles P-C4'-P energy: -35.231 tors. eta vs tors. theta energy: -65.065 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: 2, replica: 3 ===================================== Write number: 299 Temperature: 0.950000 Total energy: -751.258465 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.258465 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.258465 (E_RNA) where: Base-Base interactions energy: -525.653 where: short stacking energy: -229.618 Base-Backbone interact. energy: 5.166 local terms energy: -230.771255 where: bonds (distance) C4'-P energy: -44.701 bonds (distance) P-C4' energy: -38.108 flat angles C4'-P-C4' energy: -50.265 flat angles P-C4'-P energy: -32.125 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: 3, replica: 9 ===================================== Write number: 299 Temperature: 1.000000 Total energy: -695.076291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.076291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.076291 (E_RNA) where: Base-Base interactions energy: -470.738 where: short stacking energy: -213.505 Base-Backbone interact. energy: 0.912 local terms energy: -225.250173 where: bonds (distance) C4'-P energy: -43.387 bonds (distance) P-C4' energy: -44.768 flat angles C4'-P-C4' energy: -44.981 flat angles P-C4'-P energy: -36.802 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: 299 Temperature: 1.050000 Total energy: -704.091757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.091757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.091757 (E_RNA) where: Base-Base interactions energy: -472.026 where: short stacking energy: -198.519 Base-Backbone interact. energy: -0.477 local terms energy: -231.589281 where: bonds (distance) C4'-P energy: -46.010 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -48.661 flat angles P-C4'-P energy: -30.277 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: 5, replica: 4 ===================================== Write number: 299 Temperature: 1.100000 Total energy: -630.504547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.504547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.504547 (E_RNA) where: Base-Base interactions energy: -416.574 where: short stacking energy: -171.334 Base-Backbone interact. energy: -1.155 local terms energy: -212.775322 where: bonds (distance) C4'-P energy: -50.334 bonds (distance) P-C4' energy: -47.584 flat angles C4'-P-C4' energy: -35.479 flat angles P-C4'-P energy: -27.066 tors. eta vs tors. theta energy: -52.313 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: 6 ===================================== Write number: 299 Temperature: 1.150000 Total energy: -634.609791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.609791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.609791 (E_RNA) where: Base-Base interactions energy: -419.976 where: short stacking energy: -179.101 Base-Backbone interact. energy: -1.065 local terms energy: -213.569174 where: bonds (distance) C4'-P energy: -41.219 bonds (distance) P-C4' energy: -38.436 flat angles C4'-P-C4' energy: -41.898 flat angles P-C4'-P energy: -39.476 tors. eta vs tors. theta energy: -52.540 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: 7, replica: 7 ===================================== Write number: 299 Temperature: 1.200000 Total energy: -504.257351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.257351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.257351 (E_RNA) where: Base-Base interactions energy: -334.190 where: short stacking energy: -147.206 Base-Backbone interact. energy: 2.794 local terms energy: -172.860927 where: bonds (distance) C4'-P energy: -39.126 bonds (distance) P-C4' energy: -37.514 flat angles C4'-P-C4' energy: -35.339 flat angles P-C4'-P energy: -29.795 tors. eta vs tors. theta energy: -31.087 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: 2 ===================================== Write number: 299 Temperature: 1.250000 Total energy: -396.371632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -396.371632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -396.371632 (E_RNA) where: Base-Base interactions energy: -238.764 where: short stacking energy: -125.945 Base-Backbone interact. energy: 0.439 local terms energy: -158.046542 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -35.087 flat angles P-C4'-P energy: -19.080 tors. eta vs tors. theta energy: -16.563 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: 9, replica: 1 ===================================== Write number: 299 Temperature: 1.300000 Total energy: -317.194506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -317.194506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -317.194506 (E_RNA) where: Base-Base interactions energy: -160.340 where: short stacking energy: -87.036 Base-Backbone interact. energy: 1.624 local terms energy: -158.478155 where: bonds (distance) C4'-P energy: -41.235 bonds (distance) P-C4' energy: -39.952 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -22.649 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: 10, replica: 5 ===================================== Write number: 299 Temperature: 1.350000 Total energy: -197.939991 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.939991 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.939991 (E_RNA) where: Base-Base interactions energy: -78.973 where: short stacking energy: -64.191 Base-Backbone interact. energy: -0.431 local terms energy: -118.536387 where: bonds (distance) C4'-P energy: -36.069 bonds (distance) P-C4' energy: -29.221 flat angles C4'-P-C4' energy: -28.946 flat angles P-C4'-P energy: -24.273 tors. eta vs tors. theta energy: -0.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 300 Temperature: 0.900000 Total energy: -766.031148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.031148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.031148 (E_RNA) where: Base-Base interactions energy: -515.606 where: short stacking energy: -220.440 Base-Backbone interact. energy: -0.470 local terms energy: -249.955489 where: bonds (distance) C4'-P energy: -48.525 bonds (distance) P-C4' energy: -40.472 flat angles C4'-P-C4' energy: -54.755 flat angles P-C4'-P energy: -35.741 tors. eta vs tors. theta energy: -70.462 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: 8 ===================================== Write number: 300 Temperature: 0.950000 Total energy: -762.407587 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.407587 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.407587 (E_RNA) where: Base-Base interactions energy: -520.070 where: short stacking energy: -237.929 Base-Backbone interact. energy: -0.119 local terms energy: -242.218325 where: bonds (distance) C4'-P energy: -43.957 bonds (distance) P-C4' energy: -48.362 flat angles C4'-P-C4' energy: -51.993 flat angles P-C4'-P energy: -32.803 tors. eta vs tors. theta energy: -65.103 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 300 Temperature: 1.000000 Total energy: -731.860651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.860651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.860651 (E_RNA) where: Base-Base interactions energy: -487.331 where: short stacking energy: -214.636 Base-Backbone interact. energy: -0.691 local terms energy: -243.838709 where: bonds (distance) C4'-P energy: -43.513 bonds (distance) P-C4' energy: -47.822 flat angles C4'-P-C4' energy: -51.223 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -69.704 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: 9 ===================================== Write number: 300 Temperature: 1.050000 Total energy: -645.976378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.976378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.976378 (E_RNA) where: Base-Base interactions energy: -444.033 where: short stacking energy: -196.058 Base-Backbone interact. energy: -1.419 local terms energy: -200.524396 where: bonds (distance) C4'-P energy: -38.114 bonds (distance) P-C4' energy: -35.359 flat angles C4'-P-C4' energy: -42.809 flat angles P-C4'-P energy: -31.348 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: 5, replica: 4 ===================================== Write number: 300 Temperature: 1.100000 Total energy: -639.012308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.012308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.012308 (E_RNA) where: Base-Base interactions energy: -418.947 where: short stacking energy: -192.057 Base-Backbone interact. energy: -1.234 local terms energy: -218.831459 where: bonds (distance) C4'-P energy: -39.609 bonds (distance) P-C4' energy: -46.124 flat angles C4'-P-C4' energy: -45.836 flat angles P-C4'-P energy: -29.214 tors. eta vs tors. theta energy: -58.049 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 300 Temperature: 1.150000 Total energy: -650.441604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.441604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.441604 (E_RNA) where: Base-Base interactions energy: -448.839 where: short stacking energy: -190.006 Base-Backbone interact. energy: -0.544 local terms energy: -201.058646 where: bonds (distance) C4'-P energy: -42.249 bonds (distance) P-C4' energy: -40.720 flat angles C4'-P-C4' energy: -40.092 flat angles P-C4'-P energy: -23.300 tors. eta vs tors. theta energy: -54.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 300 Temperature: 1.200000 Total energy: -483.820529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.820529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.820529 (E_RNA) where: Base-Base interactions energy: -308.809 where: short stacking energy: -125.639 Base-Backbone interact. energy: -0.108 local terms energy: -174.903448 where: bonds (distance) C4'-P energy: -33.814 bonds (distance) P-C4' energy: -39.062 flat angles C4'-P-C4' energy: -41.605 flat angles P-C4'-P energy: -31.094 tors. eta vs tors. theta energy: -29.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 300 Temperature: 1.250000 Total energy: -377.916669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.916669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.916669 (E_RNA) where: Base-Base interactions energy: -218.937 where: short stacking energy: -96.388 Base-Backbone interact. energy: -0.943 local terms energy: -158.036490 where: bonds (distance) C4'-P energy: -42.148 bonds (distance) P-C4' energy: -40.039 flat angles C4'-P-C4' energy: -35.452 flat angles P-C4'-P energy: -31.235 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: 9, replica: 1 ===================================== Write number: 300 Temperature: 1.300000 Total energy: -347.041408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.041408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.041408 (E_RNA) where: Base-Base interactions energy: -206.503 where: short stacking energy: -100.890 Base-Backbone interact. energy: 1.025 local terms energy: -141.563493 where: bonds (distance) C4'-P energy: -34.567 bonds (distance) P-C4' energy: -37.122 flat angles C4'-P-C4' energy: -39.702 flat angles P-C4'-P energy: -20.206 tors. eta vs tors. theta energy: -9.967 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: 5 ===================================== Write number: 300 Temperature: 1.350000 Total energy: -249.281303 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -249.281303 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -249.281303 (E_RNA) where: Base-Base interactions energy: -117.837 where: short stacking energy: -75.354 Base-Backbone interact. energy: 2.354 local terms energy: -133.798982 where: bonds (distance) C4'-P energy: -48.577 bonds (distance) P-C4' energy: -37.809 flat angles C4'-P-C4' energy: -28.295 flat angles P-C4'-P energy: -24.333 tors. eta vs tors. theta energy: 5.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 301 Temperature: 0.900000 Total energy: -772.774972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.774972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.774972 (E_RNA) where: Base-Base interactions energy: -535.577 where: short stacking energy: -235.757 Base-Backbone interact. energy: 0.053 local terms energy: -237.251081 where: bonds (distance) C4'-P energy: -43.760 bonds (distance) P-C4' energy: -41.757 flat angles C4'-P-C4' energy: -55.309 flat angles P-C4'-P energy: -28.055 tors. eta vs tors. theta energy: -68.370 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: 8 ===================================== Write number: 301 Temperature: 0.950000 Total energy: -741.059836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.059836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.059836 (E_RNA) where: Base-Base interactions energy: -490.250 where: short stacking energy: -215.288 Base-Backbone interact. energy: -0.057 local terms energy: -250.752531 where: bonds (distance) C4'-P energy: -50.938 bonds (distance) P-C4' energy: -46.734 flat angles C4'-P-C4' energy: -56.291 flat angles P-C4'-P energy: -34.511 tors. eta vs tors. theta energy: -62.279 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: 3, replica: 10 ===================================== Write number: 301 Temperature: 1.000000 Total energy: -728.114429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.114429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.114429 (E_RNA) where: Base-Base interactions energy: -495.365 where: short stacking energy: -211.198 Base-Backbone interact. energy: -0.957 local terms energy: -231.792225 where: bonds (distance) C4'-P energy: -45.877 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -41.482 flat angles P-C4'-P energy: -35.147 tors. eta vs tors. theta energy: -59.878 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: 4, replica: 4 ===================================== Write number: 301 Temperature: 1.050000 Total energy: -637.236715 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.236715 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.236715 (E_RNA) where: Base-Base interactions energy: -415.107 where: short stacking energy: -198.807 Base-Backbone interact. energy: 0.907 local terms energy: -223.037259 where: bonds (distance) C4'-P energy: -41.652 bonds (distance) P-C4' energy: -51.204 flat angles C4'-P-C4' energy: -46.665 flat angles P-C4'-P energy: -28.019 tors. eta vs tors. theta energy: -55.497 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: 5, replica: 9 ===================================== Write number: 301 Temperature: 1.100000 Total energy: -608.957821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.957821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.957821 (E_RNA) where: Base-Base interactions energy: -401.698 where: short stacking energy: -165.760 Base-Backbone interact. energy: -0.271 local terms energy: -206.989202 where: bonds (distance) C4'-P energy: -34.317 bonds (distance) P-C4' energy: -45.966 flat angles C4'-P-C4' energy: -47.248 flat angles P-C4'-P energy: -36.336 tors. eta vs tors. theta energy: -43.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 301 Temperature: 1.150000 Total energy: -661.192019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.192019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.192019 (E_RNA) where: Base-Base interactions energy: -454.802 where: short stacking energy: -184.301 Base-Backbone interact. energy: -0.288 local terms energy: -206.102098 where: bonds (distance) C4'-P energy: -43.161 bonds (distance) P-C4' energy: -37.042 flat angles C4'-P-C4' energy: -41.965 flat angles P-C4'-P energy: -29.548 tors. eta vs tors. theta energy: -54.386 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: 7 ===================================== Write number: 301 Temperature: 1.200000 Total energy: -493.360314 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.360314 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.360314 (E_RNA) where: Base-Base interactions energy: -315.327 where: short stacking energy: -142.457 Base-Backbone interact. energy: 3.301 local terms energy: -181.334344 where: bonds (distance) C4'-P energy: -31.561 bonds (distance) P-C4' energy: -41.429 flat angles C4'-P-C4' energy: -46.232 flat angles P-C4'-P energy: -24.379 tors. eta vs tors. theta energy: -37.734 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: 8, replica: 2 ===================================== Write number: 301 Temperature: 1.250000 Total energy: -388.032047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -388.032047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -388.032047 (E_RNA) where: Base-Base interactions energy: -209.883 where: short stacking energy: -98.502 Base-Backbone interact. energy: -0.969 local terms energy: -177.180058 where: bonds (distance) C4'-P energy: -41.825 bonds (distance) P-C4' energy: -44.293 flat angles C4'-P-C4' energy: -36.603 flat angles P-C4'-P energy: -34.954 tors. eta vs tors. theta energy: -19.504 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: 9, replica: 1 ===================================== Write number: 301 Temperature: 1.300000 Total energy: -285.768057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.768057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.768057 (E_RNA) where: Base-Base interactions energy: -164.213 where: short stacking energy: -80.637 Base-Backbone interact. energy: -0.859 local terms energy: -120.696033 where: bonds (distance) C4'-P energy: -29.057 bonds (distance) P-C4' energy: -34.695 flat angles C4'-P-C4' energy: -33.906 flat angles P-C4'-P energy: -20.358 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: 10, replica: 5 ===================================== Write number: 301 Temperature: 1.350000 Total energy: -210.841017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.841017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.841017 (E_RNA) where: Base-Base interactions energy: -100.667 where: short stacking energy: -71.325 Base-Backbone interact. energy: 0.974 local terms energy: -111.147902 where: bonds (distance) C4'-P energy: -31.131 bonds (distance) P-C4' energy: -37.210 flat angles C4'-P-C4' energy: -31.794 flat angles P-C4'-P energy: -14.128 tors. eta vs tors. theta energy: 3.115 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: 8 ===================================== Write number: 302 Temperature: 0.900000 Total energy: -765.593167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.593167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.593167 (E_RNA) where: Base-Base interactions energy: -517.630 where: short stacking energy: -234.656 Base-Backbone interact. energy: -0.388 local terms energy: -247.575074 where: bonds (distance) C4'-P energy: -45.954 bonds (distance) P-C4' energy: -46.634 flat angles C4'-P-C4' energy: -53.932 flat angles P-C4'-P energy: -37.955 tors. eta vs tors. theta energy: -63.099 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: 3 ===================================== Write number: 302 Temperature: 0.950000 Total energy: -737.993229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.993229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.993229 (E_RNA) where: Base-Base interactions energy: -500.316 where: short stacking energy: -215.027 Base-Backbone interact. energy: -1.215 local terms energy: -236.462267 where: bonds (distance) C4'-P energy: -46.970 bonds (distance) P-C4' energy: -40.422 flat angles C4'-P-C4' energy: -50.903 flat angles P-C4'-P energy: -36.758 tors. eta vs tors. theta energy: -61.409 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: 3, replica: 10 ===================================== Write number: 302 Temperature: 1.000000 Total energy: -736.346141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.346141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.346141 (E_RNA) where: Base-Base interactions energy: -491.782 where: short stacking energy: -234.979 Base-Backbone interact. energy: 0.365 local terms energy: -244.928424 where: bonds (distance) C4'-P energy: -43.250 bonds (distance) P-C4' energy: -42.019 flat angles C4'-P-C4' energy: -53.683 flat angles P-C4'-P energy: -39.577 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: 4, replica: 4 ===================================== Write number: 302 Temperature: 1.050000 Total energy: -642.469436 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.469436 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.469436 (E_RNA) where: Base-Base interactions energy: -415.428 where: short stacking energy: -197.454 Base-Backbone interact. energy: -0.585 local terms energy: -226.456677 where: bonds (distance) C4'-P energy: -40.423 bonds (distance) P-C4' energy: -45.070 flat angles C4'-P-C4' energy: -53.700 flat angles P-C4'-P energy: -35.436 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: 5, replica: 6 ===================================== Write number: 302 Temperature: 1.100000 Total energy: -682.220545 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.220545 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.220545 (E_RNA) where: Base-Base interactions energy: -476.890 where: short stacking energy: -198.534 Base-Backbone interact. energy: -1.005 local terms energy: -204.325566 where: bonds (distance) C4'-P energy: -36.231 bonds (distance) P-C4' energy: -42.867 flat angles C4'-P-C4' energy: -42.654 flat angles P-C4'-P energy: -24.903 tors. eta vs tors. theta energy: -57.671 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: 9 ===================================== Write number: 302 Temperature: 1.150000 Total energy: -617.265118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.265118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.265118 (E_RNA) where: Base-Base interactions energy: -424.580 where: short stacking energy: -175.307 Base-Backbone interact. energy: -1.136 local terms energy: -191.549599 where: bonds (distance) C4'-P energy: -39.972 bonds (distance) P-C4' energy: -45.974 flat angles C4'-P-C4' energy: -40.477 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -37.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 302 Temperature: 1.200000 Total energy: -508.135301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.135301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.135301 (E_RNA) where: Base-Base interactions energy: -321.780 where: short stacking energy: -144.677 Base-Backbone interact. energy: -0.870 local terms energy: -185.486159 where: bonds (distance) C4'-P energy: -42.365 bonds (distance) P-C4' energy: -41.332 flat angles C4'-P-C4' energy: -34.374 flat angles P-C4'-P energy: -34.615 tors. eta vs tors. theta energy: -32.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 302 Temperature: 1.250000 Total energy: -401.425592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -401.425592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -401.425592 (E_RNA) where: Base-Base interactions energy: -249.470 where: short stacking energy: -112.979 Base-Backbone interact. energy: -0.455 local terms energy: -151.501215 where: bonds (distance) C4'-P energy: -44.997 bonds (distance) P-C4' energy: -37.899 flat angles C4'-P-C4' energy: -33.371 flat angles P-C4'-P energy: -22.880 tors. eta vs tors. theta energy: -12.354 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 302 Temperature: 1.300000 Total energy: -329.251444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.251444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.251444 (E_RNA) where: Base-Base interactions energy: -173.198 where: short stacking energy: -99.642 Base-Backbone interact. energy: 0.592 local terms energy: -156.645786 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -46.362 flat angles C4'-P-C4' energy: -49.465 flat angles P-C4'-P energy: -23.125 tors. eta vs tors. theta energy: -4.820 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: 5 ===================================== Write number: 302 Temperature: 1.350000 Total energy: -204.411634 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.411634 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.411634 (E_RNA) where: Base-Base interactions energy: -61.524 where: short stacking energy: -60.355 Base-Backbone interact. energy: -0.618 local terms energy: -142.270126 where: bonds (distance) C4'-P energy: -40.819 bonds (distance) P-C4' energy: -35.710 flat angles C4'-P-C4' energy: -35.692 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: 3.273 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: 8 ===================================== Write number: 303 Temperature: 0.900000 Total energy: -766.676380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.676380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.676380 (E_RNA) where: Base-Base interactions energy: -519.700 where: short stacking energy: -241.237 Base-Backbone interact. energy: -1.048 local terms energy: -245.928748 where: bonds (distance) C4'-P energy: -46.459 bonds (distance) P-C4' energy: -40.614 flat angles C4'-P-C4' energy: -54.682 flat angles P-C4'-P energy: -39.847 tors. eta vs tors. theta energy: -64.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 303 Temperature: 0.950000 Total energy: -743.604702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.604702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.604702 (E_RNA) where: Base-Base interactions energy: -515.613 where: short stacking energy: -229.302 Base-Backbone interact. energy: -1.400 local terms energy: -226.591846 where: bonds (distance) C4'-P energy: -45.598 bonds (distance) P-C4' energy: -35.440 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -26.720 tors. eta vs tors. theta energy: -67.460 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: 3, replica: 10 ===================================== Write number: 303 Temperature: 1.000000 Total energy: -711.951999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.951999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.951999 (E_RNA) where: Base-Base interactions energy: -489.806 where: short stacking energy: -194.946 Base-Backbone interact. energy: -0.402 local terms energy: -221.743361 where: bonds (distance) C4'-P energy: -38.515 bonds (distance) P-C4' energy: -46.826 flat angles C4'-P-C4' energy: -48.610 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -54.014 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: 4, replica: 6 ===================================== Write number: 303 Temperature: 1.050000 Total energy: -694.082365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.082365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.082365 (E_RNA) where: Base-Base interactions energy: -476.381 where: short stacking energy: -198.601 Base-Backbone interact. energy: 2.244 local terms energy: -219.945434 where: bonds (distance) C4'-P energy: -44.449 bonds (distance) P-C4' energy: -43.486 flat angles C4'-P-C4' energy: -47.846 flat angles P-C4'-P energy: -31.701 tors. eta vs tors. theta energy: -52.465 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 303 Temperature: 1.100000 Total energy: -631.111464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.111464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.111464 (E_RNA) where: Base-Base interactions energy: -411.506 where: short stacking energy: -191.981 Base-Backbone interact. energy: 1.425 local terms energy: -221.030691 where: bonds (distance) C4'-P energy: -47.667 bonds (distance) P-C4' energy: -46.785 flat angles C4'-P-C4' energy: -49.226 flat angles P-C4'-P energy: -27.391 tors. eta vs tors. theta energy: -49.961 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: 6, replica: 9 ===================================== Write number: 303 Temperature: 1.150000 Total energy: -614.086669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.086669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.086669 (E_RNA) where: Base-Base interactions energy: -417.959 where: short stacking energy: -178.838 Base-Backbone interact. energy: -1.126 local terms energy: -195.000960 where: bonds (distance) C4'-P energy: -34.156 bonds (distance) P-C4' energy: -44.370 flat angles C4'-P-C4' energy: -41.343 flat angles P-C4'-P energy: -24.264 tors. eta vs tors. theta energy: -50.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 303 Temperature: 1.200000 Total energy: -481.006916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.006916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.006916 (E_RNA) where: Base-Base interactions energy: -313.817 where: short stacking energy: -136.114 Base-Backbone interact. energy: -2.328 local terms energy: -164.861781 where: bonds (distance) C4'-P energy: -33.843 bonds (distance) P-C4' energy: -36.111 flat angles C4'-P-C4' energy: -47.921 flat angles P-C4'-P energy: -19.793 tors. eta vs tors. theta energy: -27.194 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: 2 ===================================== Write number: 303 Temperature: 1.250000 Total energy: -426.177743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.177743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.177743 (E_RNA) where: Base-Base interactions energy: -248.178 where: short stacking energy: -129.333 Base-Backbone interact. energy: -1.239 local terms energy: -176.760550 where: bonds (distance) C4'-P energy: -39.592 bonds (distance) P-C4' energy: -41.928 flat angles C4'-P-C4' energy: -44.638 flat angles P-C4'-P energy: -27.703 tors. eta vs tors. theta energy: -22.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 303 Temperature: 1.300000 Total energy: -332.672343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -332.672343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -332.672343 (E_RNA) where: Base-Base interactions energy: -183.741 where: short stacking energy: -106.304 Base-Backbone interact. energy: 1.220 local terms energy: -150.150559 where: bonds (distance) C4'-P energy: -38.634 bonds (distance) P-C4' energy: -43.186 flat angles C4'-P-C4' energy: -37.291 flat angles P-C4'-P energy: -14.884 tors. eta vs tors. theta energy: -16.156 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 303 Temperature: 1.350000 Total energy: -224.312835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.312835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.312835 (E_RNA) where: Base-Base interactions energy: -111.827 where: short stacking energy: -87.898 Base-Backbone interact. energy: -0.577 local terms energy: -111.908376 where: bonds (distance) C4'-P energy: -30.529 bonds (distance) P-C4' energy: -40.672 flat angles C4'-P-C4' energy: -24.587 flat angles P-C4'-P energy: -7.653 tors. eta vs tors. theta energy: -8.468 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: 8 ===================================== Write number: 304 Temperature: 0.900000 Total energy: -752.984001 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.984001 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.984001 (E_RNA) where: Base-Base interactions energy: -511.988 where: short stacking energy: -235.199 Base-Backbone interact. energy: 0.006 local terms energy: -241.002405 where: bonds (distance) C4'-P energy: -46.845 bonds (distance) P-C4' energy: -40.949 flat angles C4'-P-C4' energy: -51.581 flat angles P-C4'-P energy: -37.034 tors. eta vs tors. theta energy: -64.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 304 Temperature: 0.950000 Total energy: -761.321973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.321973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.321973 (E_RNA) where: Base-Base interactions energy: -536.697 where: short stacking energy: -212.974 Base-Backbone interact. energy: 3.342 local terms energy: -227.967137 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -39.838 flat angles C4'-P-C4' energy: -55.017 flat angles P-C4'-P energy: -29.913 tors. eta vs tors. theta energy: -61.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 304 Temperature: 1.000000 Total energy: -730.431709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.431709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.431709 (E_RNA) where: Base-Base interactions energy: -498.838 where: short stacking energy: -220.743 Base-Backbone interact. energy: 0.792 local terms energy: -232.385263 where: bonds (distance) C4'-P energy: -36.411 bonds (distance) P-C4' energy: -45.420 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -32.282 tors. eta vs tors. theta energy: -65.297 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: 304 Temperature: 1.050000 Total energy: -662.816999 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.816999 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.816999 (E_RNA) where: Base-Base interactions energy: -454.812 where: short stacking energy: -191.215 Base-Backbone interact. energy: -0.169 local terms energy: -207.835641 where: bonds (distance) C4'-P energy: -37.918 bonds (distance) P-C4' energy: -42.889 flat angles C4'-P-C4' energy: -47.659 flat angles P-C4'-P energy: -28.368 tors. eta vs tors. theta energy: -51.001 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: 9 ===================================== Write number: 304 Temperature: 1.100000 Total energy: -648.336376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.336376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.336376 (E_RNA) where: Base-Base interactions energy: -446.987 where: short stacking energy: -178.267 Base-Backbone interact. energy: -0.037 local terms energy: -201.312417 where: bonds (distance) C4'-P energy: -36.042 bonds (distance) P-C4' energy: -36.418 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -33.794 tors. eta vs tors. theta energy: -44.373 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 304 Temperature: 1.150000 Total energy: -618.622789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.622789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.622789 (E_RNA) where: Base-Base interactions energy: -403.999 where: short stacking energy: -185.847 Base-Backbone interact. energy: -2.746 local terms energy: -211.877637 where: bonds (distance) C4'-P energy: -41.984 bonds (distance) P-C4' energy: -48.447 flat angles C4'-P-C4' energy: -44.154 flat angles P-C4'-P energy: -30.934 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: 7, replica: 7 ===================================== Write number: 304 Temperature: 1.200000 Total energy: -489.208398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.208398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.208398 (E_RNA) where: Base-Base interactions energy: -304.965 where: short stacking energy: -139.344 Base-Backbone interact. energy: -0.555 local terms energy: -183.688763 where: bonds (distance) C4'-P energy: -26.997 bonds (distance) P-C4' energy: -46.231 flat angles C4'-P-C4' energy: -35.481 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -43.669 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: 2 ===================================== Write number: 304 Temperature: 1.250000 Total energy: -390.854131 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.854131 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.854131 (E_RNA) where: Base-Base interactions energy: -228.230 where: short stacking energy: -103.084 Base-Backbone interact. energy: 0.242 local terms energy: -162.866300 where: bonds (distance) C4'-P energy: -42.978 bonds (distance) P-C4' energy: -46.609 flat angles C4'-P-C4' energy: -39.993 flat angles P-C4'-P energy: -22.210 tors. eta vs tors. theta energy: -11.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 304 Temperature: 1.300000 Total energy: -304.048916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.048916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.048916 (E_RNA) where: Base-Base interactions energy: -152.722 where: short stacking energy: -104.137 Base-Backbone interact. energy: 1.859 local terms energy: -153.186269 where: bonds (distance) C4'-P energy: -43.181 bonds (distance) P-C4' energy: -36.003 flat angles C4'-P-C4' energy: -44.114 flat angles P-C4'-P energy: -22.910 tors. eta vs tors. theta energy: -6.978 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 304 Temperature: 1.350000 Total energy: -201.687658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.687658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.687658 (E_RNA) where: Base-Base interactions energy: -75.911 where: short stacking energy: -62.937 Base-Backbone interact. energy: -0.299 local terms energy: -125.477637 where: bonds (distance) C4'-P energy: -36.504 bonds (distance) P-C4' energy: -42.103 flat angles C4'-P-C4' energy: -31.370 flat angles P-C4'-P energy: -16.561 tors. eta vs tors. theta energy: 1.060 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: 8 ===================================== Write number: 305 Temperature: 0.900000 Total energy: -753.632942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.632942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.632942 (E_RNA) where: Base-Base interactions energy: -505.480 where: short stacking energy: -229.134 Base-Backbone interact. energy: -0.073 local terms energy: -248.080659 where: bonds (distance) C4'-P energy: -42.745 bonds (distance) P-C4' energy: -44.618 flat angles C4'-P-C4' energy: -53.346 flat angles P-C4'-P energy: -38.514 tors. eta vs tors. theta energy: -68.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 305 Temperature: 0.950000 Total energy: -745.188888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.188888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.188888 (E_RNA) where: Base-Base interactions energy: -525.301 where: short stacking energy: -222.183 Base-Backbone interact. energy: 5.034 local terms energy: -224.922199 where: bonds (distance) C4'-P energy: -39.109 bonds (distance) P-C4' energy: -46.477 flat angles C4'-P-C4' energy: -46.281 flat angles P-C4'-P energy: -25.792 tors. eta vs tors. theta energy: -67.263 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: 3, replica: 10 ===================================== Write number: 305 Temperature: 1.000000 Total energy: -746.660837 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.660837 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.660837 (E_RNA) where: Base-Base interactions energy: -504.101 where: short stacking energy: -228.911 Base-Backbone interact. energy: -0.314 local terms energy: -242.245786 where: bonds (distance) C4'-P energy: -45.963 bonds (distance) P-C4' energy: -50.854 flat angles C4'-P-C4' energy: -48.164 flat angles P-C4'-P energy: -30.587 tors. eta vs tors. theta energy: -66.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 305 Temperature: 1.050000 Total energy: -686.269223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.269223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.269223 (E_RNA) where: Base-Base interactions energy: -467.959 where: short stacking energy: -183.931 Base-Backbone interact. energy: -3.069 local terms energy: -215.240936 where: bonds (distance) C4'-P energy: -45.588 bonds (distance) P-C4' energy: -43.915 flat angles C4'-P-C4' energy: -42.230 flat angles P-C4'-P energy: -28.571 tors. eta vs tors. theta energy: -54.936 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: 6 ===================================== Write number: 305 Temperature: 1.100000 Total energy: -629.686245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.686245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.686245 (E_RNA) where: Base-Base interactions energy: -415.975 where: short stacking energy: -191.250 Base-Backbone interact. energy: -0.783 local terms energy: -212.928118 where: bonds (distance) C4'-P energy: -39.582 bonds (distance) P-C4' energy: -47.807 flat angles C4'-P-C4' energy: -47.443 flat angles P-C4'-P energy: -23.730 tors. eta vs tors. theta energy: -54.366 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: 6, replica: 4 ===================================== Write number: 305 Temperature: 1.150000 Total energy: -594.270930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.270930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.270930 (E_RNA) where: Base-Base interactions energy: -390.939 where: short stacking energy: -186.924 Base-Backbone interact. energy: -0.355 local terms energy: -202.977223 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -43.122 flat angles C4'-P-C4' energy: -41.174 flat angles P-C4'-P energy: -24.983 tors. eta vs tors. theta energy: -49.474 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: 7 ===================================== Write number: 305 Temperature: 1.200000 Total energy: -519.004153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.004153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.004153 (E_RNA) where: Base-Base interactions energy: -349.068 where: short stacking energy: -151.214 Base-Backbone interact. energy: -0.692 local terms energy: -169.243387 where: bonds (distance) C4'-P energy: -30.711 bonds (distance) P-C4' energy: -36.368 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -22.797 tors. eta vs tors. theta energy: -37.499 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: 8, replica: 2 ===================================== Write number: 305 Temperature: 1.250000 Total energy: -394.917800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.917800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.917800 (E_RNA) where: Base-Base interactions energy: -232.577 where: short stacking energy: -114.302 Base-Backbone interact. energy: -0.781 local terms energy: -161.559264 where: bonds (distance) C4'-P energy: -39.026 bonds (distance) P-C4' energy: -45.443 flat angles C4'-P-C4' energy: -37.338 flat angles P-C4'-P energy: -26.551 tors. eta vs tors. theta energy: -13.202 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: 9, replica: 1 ===================================== Write number: 305 Temperature: 1.300000 Total energy: -313.958093 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.958093 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.958093 (E_RNA) where: Base-Base interactions energy: -172.674 where: short stacking energy: -86.714 Base-Backbone interact. energy: 2.801 local terms energy: -144.085561 where: bonds (distance) C4'-P energy: -32.946 bonds (distance) P-C4' energy: -45.519 flat angles C4'-P-C4' energy: -32.167 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -9.096 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: 10, replica: 5 ===================================== Write number: 305 Temperature: 1.350000 Total energy: -215.135565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.135565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.135565 (E_RNA) where: Base-Base interactions energy: -80.660 where: short stacking energy: -67.361 Base-Backbone interact. energy: -2.204 local terms energy: -132.271615 where: bonds (distance) C4'-P energy: -42.965 bonds (distance) P-C4' energy: -33.861 flat angles C4'-P-C4' energy: -34.727 flat angles P-C4'-P energy: -18.616 tors. eta vs tors. theta energy: -2.102 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: 8 ===================================== Write number: 306 Temperature: 0.900000 Total energy: -757.167808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.167808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.167808 (E_RNA) where: Base-Base interactions energy: -515.324 where: short stacking energy: -221.321 Base-Backbone interact. energy: -0.102 local terms energy: -241.741969 where: bonds (distance) C4'-P energy: -44.248 bonds (distance) P-C4' energy: -47.432 flat angles C4'-P-C4' energy: -44.812 flat angles P-C4'-P energy: -37.219 tors. eta vs tors. theta energy: -68.032 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: 2, replica: 3 ===================================== Write number: 306 Temperature: 0.950000 Total energy: -761.588686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.588686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.588686 (E_RNA) where: Base-Base interactions energy: -530.843 where: short stacking energy: -234.481 Base-Backbone interact. energy: -0.268 local terms energy: -230.476936 where: bonds (distance) C4'-P energy: -49.460 bonds (distance) P-C4' energy: -37.388 flat angles C4'-P-C4' energy: -47.153 flat angles P-C4'-P energy: -33.685 tors. eta vs tors. theta energy: -62.791 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: 10 ===================================== Write number: 306 Temperature: 1.000000 Total energy: -743.790401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.790401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.790401 (E_RNA) where: Base-Base interactions energy: -514.847 where: short stacking energy: -213.119 Base-Backbone interact. energy: -1.465 local terms energy: -227.478427 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -44.565 flat angles C4'-P-C4' energy: -52.269 flat angles P-C4'-P energy: -26.558 tors. eta vs tors. theta energy: -65.271 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: 4, replica: 9 ===================================== Write number: 306 Temperature: 1.050000 Total energy: -673.985805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.985805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.985805 (E_RNA) where: Base-Base interactions energy: -467.402 where: short stacking energy: -194.558 Base-Backbone interact. energy: -2.261 local terms energy: -204.322665 where: bonds (distance) C4'-P energy: -39.567 bonds (distance) P-C4' energy: -42.137 flat angles C4'-P-C4' energy: -46.375 flat angles P-C4'-P energy: -25.843 tors. eta vs tors. theta energy: -50.401 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 306 Temperature: 1.100000 Total energy: -579.985536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.985536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.985536 (E_RNA) where: Base-Base interactions energy: -393.282 where: short stacking energy: -161.608 Base-Backbone interact. energy: 3.321 local terms energy: -190.024615 where: bonds (distance) C4'-P energy: -32.415 bonds (distance) P-C4' energy: -47.260 flat angles C4'-P-C4' energy: -42.462 flat angles P-C4'-P energy: -26.002 tors. eta vs tors. theta energy: -41.885 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: 6, replica: 6 ===================================== Write number: 306 Temperature: 1.150000 Total energy: -598.782895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.782895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.782895 (E_RNA) where: Base-Base interactions energy: -393.732 where: short stacking energy: -175.289 Base-Backbone interact. energy: -1.120 local terms energy: -203.930791 where: bonds (distance) C4'-P energy: -43.352 bonds (distance) P-C4' energy: -39.028 flat angles C4'-P-C4' energy: -47.318 flat angles P-C4'-P energy: -28.719 tors. eta vs tors. theta energy: -45.514 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: 7 ===================================== Write number: 306 Temperature: 1.200000 Total energy: -526.514594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -526.514594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -526.514594 (E_RNA) where: Base-Base interactions energy: -340.145 where: short stacking energy: -152.017 Base-Backbone interact. energy: -0.669 local terms energy: -185.700433 where: bonds (distance) C4'-P energy: -43.081 bonds (distance) P-C4' energy: -33.685 flat angles C4'-P-C4' energy: -35.820 flat angles P-C4'-P energy: -35.273 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: 8, replica: 2 ===================================== Write number: 306 Temperature: 1.250000 Total energy: -364.746068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -364.746068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -364.746068 (E_RNA) where: Base-Base interactions energy: -219.077 where: short stacking energy: -101.340 Base-Backbone interact. energy: 1.536 local terms energy: -147.205221 where: bonds (distance) C4'-P energy: -39.215 bonds (distance) P-C4' energy: -28.164 flat angles C4'-P-C4' energy: -42.541 flat angles P-C4'-P energy: -25.696 tors. eta vs tors. theta energy: -11.588 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: 9, replica: 1 ===================================== Write number: 306 Temperature: 1.300000 Total energy: -297.154351 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.154351 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.154351 (E_RNA) where: Base-Base interactions energy: -151.360 where: short stacking energy: -70.495 Base-Backbone interact. energy: 1.057 local terms energy: -146.851596 where: bonds (distance) C4'-P energy: -42.469 bonds (distance) P-C4' energy: -44.460 flat angles C4'-P-C4' energy: -36.429 flat angles P-C4'-P energy: -22.050 tors. eta vs tors. theta energy: -1.443 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: 10, replica: 5 ===================================== Write number: 306 Temperature: 1.350000 Total energy: -198.939776 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.939776 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.939776 (E_RNA) where: Base-Base interactions energy: -75.138 where: short stacking energy: -72.538 Base-Backbone interact. energy: -0.462 local terms energy: -123.339238 where: bonds (distance) C4'-P energy: -24.826 bonds (distance) P-C4' energy: -35.794 flat angles C4'-P-C4' energy: -35.307 flat angles P-C4'-P energy: -26.153 tors. eta vs tors. theta energy: -1.259 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: 1, replica: 8 ===================================== Write number: 307 Temperature: 0.900000 Total energy: -766.245834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.245834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.245834 (E_RNA) where: Base-Base interactions energy: -514.838 where: short stacking energy: -229.595 Base-Backbone interact. energy: -0.937 local terms energy: -250.471420 where: bonds (distance) C4'-P energy: -39.875 bonds (distance) P-C4' energy: -51.545 flat angles C4'-P-C4' energy: -49.236 flat angles P-C4'-P energy: -41.352 tors. eta vs tors. theta energy: -68.463 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 307 Temperature: 0.950000 Total energy: -726.432374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.432374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.432374 (E_RNA) where: Base-Base interactions energy: -498.426 where: short stacking energy: -208.067 Base-Backbone interact. energy: -0.572 local terms energy: -227.434547 where: bonds (distance) C4'-P energy: -42.288 bonds (distance) P-C4' energy: -44.961 flat angles C4'-P-C4' energy: -48.977 flat angles P-C4'-P energy: -29.689 tors. eta vs tors. theta energy: -61.519 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 307 Temperature: 1.000000 Total energy: -756.335369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.335369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.335369 (E_RNA) where: Base-Base interactions energy: -534.037 where: short stacking energy: -235.799 Base-Backbone interact. energy: -0.392 local terms energy: -221.906208 where: bonds (distance) C4'-P energy: -47.142 bonds (distance) P-C4' energy: -29.914 flat angles C4'-P-C4' energy: -50.752 flat angles P-C4'-P energy: -27.592 tors. eta vs tors. theta energy: -66.507 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: 9 ===================================== Write number: 307 Temperature: 1.050000 Total energy: -686.871003 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.871003 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.871003 (E_RNA) where: Base-Base interactions energy: -493.396 where: short stacking energy: -200.704 Base-Backbone interact. energy: -1.651 local terms energy: -191.823858 where: bonds (distance) C4'-P energy: -36.592 bonds (distance) P-C4' energy: -34.326 flat angles C4'-P-C4' energy: -45.915 flat angles P-C4'-P energy: -21.960 tors. eta vs tors. theta energy: -53.030 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: 307 Temperature: 1.100000 Total energy: -617.203432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.203432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.203432 (E_RNA) where: Base-Base interactions energy: -409.870 where: short stacking energy: -191.374 Base-Backbone interact. energy: -1.835 local terms energy: -205.498408 where: bonds (distance) C4'-P energy: -50.208 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -41.073 flat angles P-C4'-P energy: -25.255 tors. eta vs tors. theta energy: -53.293 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: 6, replica: 6 ===================================== Write number: 307 Temperature: 1.150000 Total energy: -621.848933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.848933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.848933 (E_RNA) where: Base-Base interactions energy: -429.242 where: short stacking energy: -195.787 Base-Backbone interact. energy: 1.884 local terms energy: -194.490438 where: bonds (distance) C4'-P energy: -33.058 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -26.121 tors. eta vs tors. theta energy: -55.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 307 Temperature: 1.200000 Total energy: -514.253640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.253640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.253640 (E_RNA) where: Base-Base interactions energy: -324.793 where: short stacking energy: -144.269 Base-Backbone interact. energy: -0.458 local terms energy: -189.002607 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -48.555 flat angles C4'-P-C4' energy: -44.968 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -29.380 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 307 Temperature: 1.250000 Total energy: -420.822016 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.822016 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.822016 (E_RNA) where: Base-Base interactions energy: -282.039 where: short stacking energy: -129.067 Base-Backbone interact. energy: 0.643 local terms energy: -139.425710 where: bonds (distance) C4'-P energy: -33.659 bonds (distance) P-C4' energy: -41.260 flat angles C4'-P-C4' energy: -29.990 flat angles P-C4'-P energy: -13.799 tors. eta vs tors. theta energy: -20.718 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: 307 Temperature: 1.300000 Total energy: -323.772521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.772521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.772521 (E_RNA) where: Base-Base interactions energy: -169.690 where: short stacking energy: -84.324 Base-Backbone interact. energy: 0.101 local terms energy: -154.183005 where: bonds (distance) C4'-P energy: -40.339 bonds (distance) P-C4' energy: -36.818 flat angles C4'-P-C4' energy: -36.727 flat angles P-C4'-P energy: -33.585 tors. eta vs tors. theta energy: -6.715 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: 10, replica: 5 ===================================== Write number: 307 Temperature: 1.350000 Total energy: -187.447457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.447457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.447457 (E_RNA) where: Base-Base interactions energy: -53.595 where: short stacking energy: -45.525 Base-Backbone interact. energy: -0.100 local terms energy: -133.752109 where: bonds (distance) C4'-P energy: -36.976 bonds (distance) P-C4' energy: -47.526 flat angles C4'-P-C4' energy: -35.865 flat angles P-C4'-P energy: -23.908 tors. eta vs tors. theta energy: 10.522 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: 1, replica: 8 ===================================== Write number: 308 Temperature: 0.900000 Total energy: -770.621628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.621628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.621628 (E_RNA) where: Base-Base interactions energy: -532.635 where: short stacking energy: -232.420 Base-Backbone interact. energy: -0.534 local terms energy: -237.452548 where: bonds (distance) C4'-P energy: -42.950 bonds (distance) P-C4' energy: -43.804 flat angles C4'-P-C4' energy: -46.071 flat angles P-C4'-P energy: -36.928 tors. eta vs tors. theta energy: -67.700 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: 2, replica: 10 ===================================== Write number: 308 Temperature: 0.950000 Total energy: -740.200564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.200564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.200564 (E_RNA) where: Base-Base interactions energy: -509.011 where: short stacking energy: -215.389 Base-Backbone interact. energy: -2.357 local terms energy: -228.831593 where: bonds (distance) C4'-P energy: -44.095 bonds (distance) P-C4' energy: -48.004 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -27.283 tors. eta vs tors. theta energy: -67.731 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: 9 ===================================== Write number: 308 Temperature: 1.000000 Total energy: -699.067106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.067106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.067106 (E_RNA) where: Base-Base interactions energy: -481.060 where: short stacking energy: -205.334 Base-Backbone interact. energy: -1.218 local terms energy: -216.789375 where: bonds (distance) C4'-P energy: -34.307 bonds (distance) P-C4' energy: -45.418 flat angles C4'-P-C4' energy: -46.455 flat angles P-C4'-P energy: -30.368 tors. eta vs tors. theta energy: -60.241 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: 308 Temperature: 1.050000 Total energy: -714.101678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.101678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.101678 (E_RNA) where: Base-Base interactions energy: -482.076 where: short stacking energy: -198.895 Base-Backbone interact. energy: -0.711 local terms energy: -231.314842 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -45.625 flat angles C4'-P-C4' energy: -42.673 flat angles P-C4'-P energy: -36.865 tors. eta vs tors. theta energy: -62.380 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: 5, replica: 6 ===================================== Write number: 308 Temperature: 1.100000 Total energy: -602.741488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.741488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.741488 (E_RNA) where: Base-Base interactions energy: -399.268 where: short stacking energy: -185.929 Base-Backbone interact. energy: -0.300 local terms energy: -203.173207 where: bonds (distance) C4'-P energy: -37.666 bonds (distance) P-C4' energy: -36.569 flat angles C4'-P-C4' energy: -50.961 flat angles P-C4'-P energy: -30.847 tors. eta vs tors. theta energy: -47.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 308 Temperature: 1.150000 Total energy: -585.396910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.396910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.396910 (E_RNA) where: Base-Base interactions energy: -376.074 where: short stacking energy: -168.022 Base-Backbone interact. energy: -1.479 local terms energy: -207.844438 where: bonds (distance) C4'-P energy: -39.078 bonds (distance) P-C4' energy: -42.279 flat angles C4'-P-C4' energy: -49.899 flat angles P-C4'-P energy: -35.784 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: 7, replica: 2 ===================================== Write number: 308 Temperature: 1.200000 Total energy: -430.928462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.928462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.928462 (E_RNA) where: Base-Base interactions energy: -255.837 where: short stacking energy: -122.183 Base-Backbone interact. energy: -2.083 local terms energy: -173.008302 where: bonds (distance) C4'-P energy: -35.779 bonds (distance) P-C4' energy: -37.888 flat angles C4'-P-C4' energy: -51.956 flat angles P-C4'-P energy: -25.023 tors. eta vs tors. theta energy: -22.363 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: 308 Temperature: 1.250000 Total energy: -443.103897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.103897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.103897 (E_RNA) where: Base-Base interactions energy: -297.727 where: short stacking energy: -132.209 Base-Backbone interact. energy: 0.483 local terms energy: -145.860166 where: bonds (distance) C4'-P energy: -33.382 bonds (distance) P-C4' energy: -35.266 flat angles C4'-P-C4' energy: -29.265 flat angles P-C4'-P energy: -21.648 tors. eta vs tors. theta energy: -26.298 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 308 Temperature: 1.300000 Total energy: -363.951060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.951060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.951060 (E_RNA) where: Base-Base interactions energy: -216.336 where: short stacking energy: -108.999 Base-Backbone interact. energy: -1.108 local terms energy: -146.507016 where: bonds (distance) C4'-P energy: -31.467 bonds (distance) P-C4' energy: -34.796 flat angles C4'-P-C4' energy: -39.830 flat angles P-C4'-P energy: -17.551 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: 10, replica: 5 ===================================== Write number: 308 Temperature: 1.350000 Total energy: -189.754931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.754931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.754931 (E_RNA) where: Base-Base interactions energy: -51.756 where: short stacking energy: -46.260 Base-Backbone interact. energy: 2.171 local terms energy: -140.170423 where: bonds (distance) C4'-P energy: -36.981 bonds (distance) P-C4' energy: -38.949 flat angles C4'-P-C4' energy: -40.637 flat angles P-C4'-P energy: -27.380 tors. eta vs tors. theta energy: 3.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 309 Temperature: 0.900000 Total energy: -770.555278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.555278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.555278 (E_RNA) where: Base-Base interactions energy: -524.598 where: short stacking energy: -237.577 Base-Backbone interact. energy: -1.249 local terms energy: -244.708049 where: bonds (distance) C4'-P energy: -41.930 bonds (distance) P-C4' energy: -44.793 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -37.383 tors. eta vs tors. theta energy: -68.818 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: 10 ===================================== Write number: 309 Temperature: 0.950000 Total energy: -753.816110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.816110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.816110 (E_RNA) where: Base-Base interactions energy: -514.713 where: short stacking energy: -222.128 Base-Backbone interact. energy: -0.205 local terms energy: -238.898141 where: bonds (distance) C4'-P energy: -48.423 bonds (distance) P-C4' energy: -43.947 flat angles C4'-P-C4' energy: -49.182 flat angles P-C4'-P energy: -34.318 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: 3, replica: 9 ===================================== Write number: 309 Temperature: 1.000000 Total energy: -719.531067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.531067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.531067 (E_RNA) where: Base-Base interactions energy: -501.141 where: short stacking energy: -206.193 Base-Backbone interact. energy: -1.475 local terms energy: -216.914388 where: bonds (distance) C4'-P energy: -49.040 bonds (distance) P-C4' energy: -40.189 flat angles C4'-P-C4' energy: -37.368 flat angles P-C4'-P energy: -33.039 tors. eta vs tors. theta energy: -57.278 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 309 Temperature: 1.050000 Total energy: -690.153257 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.153257 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.153257 (E_RNA) where: Base-Base interactions energy: -477.648 where: short stacking energy: -208.473 Base-Backbone interact. energy: -1.398 local terms energy: -211.107342 where: bonds (distance) C4'-P energy: -37.011 bonds (distance) P-C4' energy: -37.196 flat angles C4'-P-C4' energy: -45.806 flat angles P-C4'-P energy: -33.029 tors. eta vs tors. theta energy: -58.065 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 309 Temperature: 1.100000 Total energy: -608.438060 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.438060 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.438060 (E_RNA) where: Base-Base interactions energy: -398.529 where: short stacking energy: -183.750 Base-Backbone interact. energy: -0.713 local terms energy: -209.195746 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -37.112 flat angles C4'-P-C4' energy: -48.709 flat angles P-C4'-P energy: -29.336 tors. eta vs tors. theta energy: -51.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 309 Temperature: 1.150000 Total energy: -584.197218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.197218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.197218 (E_RNA) where: Base-Base interactions energy: -391.697 where: short stacking energy: -171.021 Base-Backbone interact. energy: -0.459 local terms energy: -192.041420 where: bonds (distance) C4'-P energy: -42.809 bonds (distance) P-C4' energy: -40.676 flat angles C4'-P-C4' energy: -39.858 flat angles P-C4'-P energy: -31.894 tors. eta vs tors. theta energy: -36.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 309 Temperature: 1.200000 Total energy: -420.991418 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.991418 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.991418 (E_RNA) where: Base-Base interactions energy: -265.328 where: short stacking energy: -144.172 Base-Backbone interact. energy: 5.042 local terms energy: -160.706226 where: bonds (distance) C4'-P energy: -35.242 bonds (distance) P-C4' energy: -42.630 flat angles C4'-P-C4' energy: -31.492 flat angles P-C4'-P energy: -22.926 tors. eta vs tors. theta energy: -28.416 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: 8, replica: 7 ===================================== Write number: 309 Temperature: 1.250000 Total energy: -436.789206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.789206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.789206 (E_RNA) where: Base-Base interactions energy: -283.670 where: short stacking energy: -128.828 Base-Backbone interact. energy: -0.601 local terms energy: -152.517372 where: bonds (distance) C4'-P energy: -42.293 bonds (distance) P-C4' energy: -29.063 flat angles C4'-P-C4' energy: -30.970 flat angles P-C4'-P energy: -24.082 tors. eta vs tors. theta energy: -26.109 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: 9, replica: 1 ===================================== Write number: 309 Temperature: 1.300000 Total energy: -360.985192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.985192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.985192 (E_RNA) where: Base-Base interactions energy: -210.079 where: short stacking energy: -134.098 Base-Backbone interact. energy: 1.553 local terms energy: -152.458734 where: bonds (distance) C4'-P energy: -34.376 bonds (distance) P-C4' energy: -32.195 flat angles C4'-P-C4' energy: -35.242 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -23.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 309 Temperature: 1.350000 Total energy: -197.882297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.882297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.882297 (E_RNA) where: Base-Base interactions energy: -80.100 where: short stacking energy: -63.445 Base-Backbone interact. energy: -1.110 local terms energy: -116.671566 where: bonds (distance) C4'-P energy: -34.933 bonds (distance) P-C4' energy: -24.941 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -20.537 tors. eta vs tors. theta energy: 3.741 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: 10 ===================================== Write number: 310 Temperature: 0.900000 Total energy: -753.704294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.704294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.704294 (E_RNA) where: Base-Base interactions energy: -516.136 where: short stacking energy: -216.072 Base-Backbone interact. energy: -1.009 local terms energy: -236.558938 where: bonds (distance) C4'-P energy: -48.775 bonds (distance) P-C4' energy: -45.740 flat angles C4'-P-C4' energy: -49.168 flat angles P-C4'-P energy: -29.080 tors. eta vs tors. theta energy: -63.796 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: 8 ===================================== Write number: 310 Temperature: 0.950000 Total energy: -754.199771 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.199771 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.199771 (E_RNA) where: Base-Base interactions energy: -508.654 where: short stacking energy: -226.823 Base-Backbone interact. energy: 0.698 local terms energy: -246.243269 where: bonds (distance) C4'-P energy: -40.738 bonds (distance) P-C4' energy: -51.358 flat angles C4'-P-C4' energy: -48.732 flat angles P-C4'-P energy: -34.899 tors. eta vs tors. theta energy: -70.516 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: 3, replica: 9 ===================================== Write number: 310 Temperature: 1.000000 Total energy: -702.677705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.677705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.677705 (E_RNA) where: Base-Base interactions energy: -476.477 where: short stacking energy: -195.738 Base-Backbone interact. energy: -0.013 local terms energy: -226.188378 where: bonds (distance) C4'-P energy: -44.722 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -47.830 flat angles P-C4'-P energy: -35.101 tors. eta vs tors. theta energy: -56.465 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: 3 ===================================== Write number: 310 Temperature: 1.050000 Total energy: -684.107872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.107872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.107872 (E_RNA) where: Base-Base interactions energy: -469.289 where: short stacking energy: -187.132 Base-Backbone interact. energy: 1.432 local terms energy: -216.251011 where: bonds (distance) C4'-P energy: -39.537 bonds (distance) P-C4' energy: -43.342 flat angles C4'-P-C4' energy: -48.793 flat angles P-C4'-P energy: -28.647 tors. eta vs tors. theta energy: -55.931 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: 5, replica: 6 ===================================== Write number: 310 Temperature: 1.100000 Total energy: -636.477616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.477616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.477616 (E_RNA) where: Base-Base interactions energy: -429.395 where: short stacking energy: -174.919 Base-Backbone interact. energy: -1.557 local terms energy: -205.525829 where: bonds (distance) C4'-P energy: -37.220 bonds (distance) P-C4' energy: -41.970 flat angles C4'-P-C4' energy: -46.155 flat angles P-C4'-P energy: -28.913 tors. eta vs tors. theta energy: -51.268 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: 4 ===================================== Write number: 310 Temperature: 1.150000 Total energy: -616.255852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.255852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.255852 (E_RNA) where: Base-Base interactions energy: -413.029 where: short stacking energy: -190.090 Base-Backbone interact. energy: 1.301 local terms energy: -204.527926 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -44.244 flat angles C4'-P-C4' energy: -49.193 flat angles P-C4'-P energy: -28.653 tors. eta vs tors. theta energy: -42.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 310 Temperature: 1.200000 Total energy: -442.469550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.469550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.469550 (E_RNA) where: Base-Base interactions energy: -278.827 where: short stacking energy: -126.671 Base-Backbone interact. energy: -2.141 local terms energy: -161.501629 where: bonds (distance) C4'-P energy: -39.166 bonds (distance) P-C4' energy: -39.592 flat angles C4'-P-C4' energy: -29.640 flat angles P-C4'-P energy: -29.768 tors. eta vs tors. theta energy: -23.335 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: 2 ===================================== Write number: 310 Temperature: 1.250000 Total energy: -372.478417 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.478417 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.478417 (E_RNA) where: Base-Base interactions energy: -213.497 where: short stacking energy: -102.357 Base-Backbone interact. energy: -1.090 local terms energy: -157.891598 where: bonds (distance) C4'-P energy: -40.564 bonds (distance) P-C4' energy: -35.057 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -27.206 tors. eta vs tors. theta energy: -9.491 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: 310 Temperature: 1.300000 Total energy: -344.041439 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.041439 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.041439 (E_RNA) where: Base-Base interactions energy: -210.241 where: short stacking energy: -111.677 Base-Backbone interact. energy: 2.013 local terms energy: -135.813122 where: bonds (distance) C4'-P energy: -38.737 bonds (distance) P-C4' energy: -35.047 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -17.675 tors. eta vs tors. theta energy: -13.752 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: 5 ===================================== Write number: 310 Temperature: 1.350000 Total energy: -204.306633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.306633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.306633 (E_RNA) where: Base-Base interactions energy: -70.275 where: short stacking energy: -54.311 Base-Backbone interact. energy: -0.358 local terms energy: -133.673758 where: bonds (distance) C4'-P energy: -44.916 bonds (distance) P-C4' energy: -41.801 flat angles C4'-P-C4' energy: -29.064 flat angles P-C4'-P energy: -16.345 tors. eta vs tors. theta energy: -1.547 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 311 Temperature: 0.900000 Total energy: -767.172420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.172420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.172420 (E_RNA) where: Base-Base interactions energy: -525.086 where: short stacking energy: -220.804 Base-Backbone interact. energy: -1.453 local terms energy: -240.633943 where: bonds (distance) C4'-P energy: -48.518 bonds (distance) P-C4' energy: -42.650 flat angles C4'-P-C4' energy: -51.247 flat angles P-C4'-P energy: -29.315 tors. eta vs tors. theta energy: -68.905 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: 8 ===================================== Write number: 311 Temperature: 0.950000 Total energy: -757.641291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.641291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.641291 (E_RNA) where: Base-Base interactions energy: -503.787 where: short stacking energy: -229.232 Base-Backbone interact. energy: -1.891 local terms energy: -251.963358 where: bonds (distance) C4'-P energy: -45.585 bonds (distance) P-C4' energy: -48.782 flat angles C4'-P-C4' energy: -54.527 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -69.462 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: 9 ===================================== Write number: 311 Temperature: 1.000000 Total energy: -724.338627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.338627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.338627 (E_RNA) where: Base-Base interactions energy: -505.158 where: short stacking energy: -214.883 Base-Backbone interact. energy: -0.413 local terms energy: -218.767459 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -44.235 flat angles C4'-P-C4' energy: -46.184 flat angles P-C4'-P energy: -31.459 tors. eta vs tors. theta energy: -56.518 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: 4, replica: 3 ===================================== Write number: 311 Temperature: 1.050000 Total energy: -674.383831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.383831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.383831 (E_RNA) where: Base-Base interactions energy: -456.850 where: short stacking energy: -202.151 Base-Backbone interact. energy: 2.845 local terms energy: -220.379128 where: bonds (distance) C4'-P energy: -37.828 bonds (distance) P-C4' energy: -40.005 flat angles C4'-P-C4' energy: -51.637 flat angles P-C4'-P energy: -32.867 tors. eta vs tors. theta energy: -58.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 311 Temperature: 1.100000 Total energy: -628.812744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.812744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.812744 (E_RNA) where: Base-Base interactions energy: -412.913 where: short stacking energy: -171.569 Base-Backbone interact. energy: 0.419 local terms energy: -216.318701 where: bonds (distance) C4'-P energy: -43.121 bonds (distance) P-C4' energy: -41.064 flat angles C4'-P-C4' energy: -45.239 flat angles P-C4'-P energy: -31.578 tors. eta vs tors. theta energy: -55.316 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 311 Temperature: 1.150000 Total energy: -571.394878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.394878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.394878 (E_RNA) where: Base-Base interactions energy: -371.465 where: short stacking energy: -184.922 Base-Backbone interact. energy: 0.567 local terms energy: -200.496980 where: bonds (distance) C4'-P energy: -46.466 bonds (distance) P-C4' energy: -32.702 flat angles C4'-P-C4' energy: -45.913 flat angles P-C4'-P energy: -27.979 tors. eta vs tors. theta energy: -47.436 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 311 Temperature: 1.200000 Total energy: -412.562935 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.562935 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.562935 (E_RNA) where: Base-Base interactions energy: -266.028 where: short stacking energy: -130.539 Base-Backbone interact. energy: -0.247 local terms energy: -146.288243 where: bonds (distance) C4'-P energy: -35.140 bonds (distance) P-C4' energy: -43.727 flat angles C4'-P-C4' energy: -36.307 flat angles P-C4'-P energy: -11.759 tors. eta vs tors. theta energy: -19.356 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 311 Temperature: 1.250000 Total energy: -387.512350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -387.512350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -387.512350 (E_RNA) where: Base-Base interactions energy: -222.292 where: short stacking energy: -95.607 Base-Backbone interact. energy: 0.677 local terms energy: -165.896484 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -39.421 flat angles P-C4'-P energy: -22.245 tors. eta vs tors. theta energy: -25.073 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: 9, replica: 1 ===================================== Write number: 311 Temperature: 1.300000 Total energy: -343.341720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -343.341720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -343.341720 (E_RNA) where: Base-Base interactions energy: -192.846 where: short stacking energy: -105.678 Base-Backbone interact. energy: 1.960 local terms energy: -152.455760 where: bonds (distance) C4'-P energy: -39.008 bonds (distance) P-C4' energy: -36.553 flat angles C4'-P-C4' energy: -44.225 flat angles P-C4'-P energy: -13.673 tors. eta vs tors. theta energy: -18.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 311 Temperature: 1.350000 Total energy: -200.923143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.923143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.923143 (E_RNA) where: Base-Base interactions energy: -72.037 where: short stacking energy: -64.227 Base-Backbone interact. energy: 0.356 local terms energy: -129.242725 where: bonds (distance) C4'-P energy: -37.499 bonds (distance) P-C4' energy: -36.288 flat angles C4'-P-C4' energy: -34.597 flat angles P-C4'-P energy: -19.495 tors. eta vs tors. theta energy: -1.363 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: 8 ===================================== Write number: 312 Temperature: 0.900000 Total energy: -771.970624 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.970624 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.970624 (E_RNA) where: Base-Base interactions energy: -519.287 where: short stacking energy: -233.260 Base-Backbone interact. energy: -0.479 local terms energy: -252.205262 where: bonds (distance) C4'-P energy: -45.964 bonds (distance) P-C4' energy: -49.880 flat angles C4'-P-C4' energy: -50.454 flat angles P-C4'-P energy: -36.896 tors. eta vs tors. theta energy: -69.011 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 312 Temperature: 0.950000 Total energy: -749.708500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.708500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.708500 (E_RNA) where: Base-Base interactions energy: -528.906 where: short stacking energy: -223.724 Base-Backbone interact. energy: -1.387 local terms energy: -219.415943 where: bonds (distance) C4'-P energy: -41.518 bonds (distance) P-C4' energy: -46.482 flat angles C4'-P-C4' energy: -46.564 flat angles P-C4'-P energy: -23.776 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: 3, replica: 9 ===================================== Write number: 312 Temperature: 1.000000 Total energy: -694.444584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.444584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.444584 (E_RNA) where: Base-Base interactions energy: -481.282 where: short stacking energy: -215.389 Base-Backbone interact. energy: -1.216 local terms energy: -211.946473 where: bonds (distance) C4'-P energy: -40.217 bonds (distance) P-C4' energy: -48.364 flat angles C4'-P-C4' energy: -39.921 flat angles P-C4'-P energy: -25.168 tors. eta vs tors. theta energy: -58.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 312 Temperature: 1.050000 Total energy: -681.046629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.046629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.046629 (E_RNA) where: Base-Base interactions energy: -469.573 where: short stacking energy: -184.558 Base-Backbone interact. energy: -0.156 local terms energy: -211.317727 where: bonds (distance) C4'-P energy: -35.522 bonds (distance) P-C4' energy: -44.643 flat angles C4'-P-C4' energy: -44.612 flat angles P-C4'-P energy: -33.760 tors. eta vs tors. theta energy: -52.781 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: 5, replica: 4 ===================================== Write number: 312 Temperature: 1.100000 Total energy: -597.276408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.276408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.276408 (E_RNA) where: Base-Base interactions energy: -388.292 where: short stacking energy: -169.566 Base-Backbone interact. energy: -0.764 local terms energy: -208.220520 where: bonds (distance) C4'-P energy: -39.494 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -36.904 flat angles P-C4'-P energy: -34.279 tors. eta vs tors. theta energy: -49.343 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: 6, replica: 6 ===================================== Write number: 312 Temperature: 1.150000 Total energy: -612.465575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.465575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.465575 (E_RNA) where: Base-Base interactions energy: -405.121 where: short stacking energy: -185.980 Base-Backbone interact. energy: -0.382 local terms energy: -206.963277 where: bonds (distance) C4'-P energy: -37.237 bonds (distance) P-C4' energy: -33.253 flat angles C4'-P-C4' energy: -51.222 flat angles P-C4'-P energy: -31.395 tors. eta vs tors. theta energy: -53.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 312 Temperature: 1.200000 Total energy: -459.171433 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.171433 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.171433 (E_RNA) where: Base-Base interactions energy: -268.314 where: short stacking energy: -135.661 Base-Backbone interact. energy: -0.766 local terms energy: -190.091856 where: bonds (distance) C4'-P energy: -35.987 bonds (distance) P-C4' energy: -52.576 flat angles C4'-P-C4' energy: -42.995 flat angles P-C4'-P energy: -34.049 tors. eta vs tors. theta energy: -24.485 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: 7 ===================================== Write number: 312 Temperature: 1.250000 Total energy: -415.654644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -415.654644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -415.654644 (E_RNA) where: Base-Base interactions energy: -248.147 where: short stacking energy: -116.527 Base-Backbone interact. energy: -0.667 local terms energy: -166.841005 where: bonds (distance) C4'-P energy: -37.103 bonds (distance) P-C4' energy: -47.491 flat angles C4'-P-C4' energy: -43.954 flat angles P-C4'-P energy: -14.088 tors. eta vs tors. theta energy: -24.205 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 312 Temperature: 1.300000 Total energy: -286.493332 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.493332 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.493332 (E_RNA) where: Base-Base interactions energy: -132.926 where: short stacking energy: -89.268 Base-Backbone interact. energy: -0.224 local terms energy: -153.343374 where: bonds (distance) C4'-P energy: -40.362 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -46.254 flat angles P-C4'-P energy: -29.653 tors. eta vs tors. theta energy: -1.709 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: 10, replica: 5 ===================================== Write number: 312 Temperature: 1.350000 Total energy: -198.963207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.963207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.963207 (E_RNA) where: Base-Base interactions energy: -79.986 where: short stacking energy: -68.991 Base-Backbone interact. energy: -0.421 local terms energy: -118.556942 where: bonds (distance) C4'-P energy: -32.206 bonds (distance) P-C4' energy: -38.138 flat angles C4'-P-C4' energy: -33.662 flat angles P-C4'-P energy: -18.156 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: 1, replica: 8 ===================================== Write number: 313 Temperature: 0.900000 Total energy: -779.344331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.344331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.344331 (E_RNA) where: Base-Base interactions energy: -532.563 where: short stacking energy: -235.422 Base-Backbone interact. energy: -0.780 local terms energy: -246.001307 where: bonds (distance) C4'-P energy: -50.629 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -55.051 flat angles P-C4'-P energy: -33.840 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: 2, replica: 10 ===================================== Write number: 313 Temperature: 0.950000 Total energy: -749.145978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.145978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.145978 (E_RNA) where: Base-Base interactions energy: -515.977 where: short stacking energy: -213.959 Base-Backbone interact. energy: -0.930 local terms energy: -232.238355 where: bonds (distance) C4'-P energy: -44.718 bonds (distance) P-C4' energy: -46.649 flat angles C4'-P-C4' energy: -45.527 flat angles P-C4'-P energy: -34.121 tors. eta vs tors. theta energy: -61.223 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: 3, replica: 9 ===================================== Write number: 313 Temperature: 1.000000 Total energy: -708.679801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.679801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.679801 (E_RNA) where: Base-Base interactions energy: -497.639 where: short stacking energy: -191.910 Base-Backbone interact. energy: -1.627 local terms energy: -209.413707 where: bonds (distance) C4'-P energy: -36.153 bonds (distance) P-C4' energy: -49.141 flat angles C4'-P-C4' energy: -46.227 flat angles P-C4'-P energy: -32.291 tors. eta vs tors. theta energy: -45.601 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: 4, replica: 3 ===================================== Write number: 313 Temperature: 1.050000 Total energy: -700.070034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.070034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.070034 (E_RNA) where: Base-Base interactions energy: -466.928 where: short stacking energy: -204.965 Base-Backbone interact. energy: 0.100 local terms energy: -233.241360 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -52.172 flat angles C4'-P-C4' energy: -47.807 flat angles P-C4'-P energy: -29.273 tors. eta vs tors. theta energy: -61.223 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 313 Temperature: 1.100000 Total energy: -579.550748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -579.550748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -579.550748 (E_RNA) where: Base-Base interactions energy: -372.865 where: short stacking energy: -181.734 Base-Backbone interact. energy: -0.921 local terms energy: -205.764553 where: bonds (distance) C4'-P energy: -42.801 bonds (distance) P-C4' energy: -46.622 flat angles C4'-P-C4' energy: -45.942 flat angles P-C4'-P energy: -32.047 tors. eta vs tors. theta energy: -38.353 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: 6, replica: 6 ===================================== Write number: 313 Temperature: 1.150000 Total energy: -606.342335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.342335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.342335 (E_RNA) where: Base-Base interactions energy: -386.503 where: short stacking energy: -179.577 Base-Backbone interact. energy: -0.470 local terms energy: -219.368392 where: bonds (distance) C4'-P energy: -41.631 bonds (distance) P-C4' energy: -49.889 flat angles C4'-P-C4' energy: -47.236 flat angles P-C4'-P energy: -27.133 tors. eta vs tors. theta energy: -53.480 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: 7, replica: 2 ===================================== Write number: 313 Temperature: 1.200000 Total energy: -412.987701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.987701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.987701 (E_RNA) where: Base-Base interactions energy: -267.951 where: short stacking energy: -124.734 Base-Backbone interact. energy: -0.370 local terms energy: -144.666721 where: bonds (distance) C4'-P energy: -27.119 bonds (distance) P-C4' energy: -41.272 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -19.839 tors. eta vs tors. theta energy: -12.506 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 313 Temperature: 1.250000 Total energy: -417.766344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.766344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.766344 (E_RNA) where: Base-Base interactions energy: -249.262 where: short stacking energy: -106.309 Base-Backbone interact. energy: -0.653 local terms energy: -167.852010 where: bonds (distance) C4'-P energy: -35.887 bonds (distance) P-C4' energy: -43.091 flat angles C4'-P-C4' energy: -42.807 flat angles P-C4'-P energy: -30.363 tors. eta vs tors. theta energy: -15.704 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: 9, replica: 1 ===================================== Write number: 313 Temperature: 1.300000 Total energy: -273.781095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.781095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.781095 (E_RNA) where: Base-Base interactions energy: -143.687 where: short stacking energy: -95.895 Base-Backbone interact. energy: -0.270 local terms energy: -129.824124 where: bonds (distance) C4'-P energy: -32.026 bonds (distance) P-C4' energy: -25.034 flat angles C4'-P-C4' energy: -39.861 flat angles P-C4'-P energy: -21.944 tors. eta vs tors. theta energy: -10.959 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 313 Temperature: 1.350000 Total energy: -208.346553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.346553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.346553 (E_RNA) where: Base-Base interactions energy: -101.299 where: short stacking energy: -63.253 Base-Backbone interact. energy: -2.251 local terms energy: -104.797064 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -33.296 flat angles C4'-P-C4' energy: -30.506 flat angles P-C4'-P energy: -13.231 tors. eta vs tors. theta energy: 4.497 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 314 Temperature: 0.900000 Total energy: -776.006200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.006200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.006200 (E_RNA) where: Base-Base interactions energy: -522.362 where: short stacking energy: -243.177 Base-Backbone interact. energy: -0.205 local terms energy: -253.439773 where: bonds (distance) C4'-P energy: -45.316 bonds (distance) P-C4' energy: -40.331 flat angles C4'-P-C4' energy: -52.656 flat angles P-C4'-P energy: -41.855 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: 10 ===================================== Write number: 314 Temperature: 0.950000 Total energy: -726.383487 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.383487 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.383487 (E_RNA) where: Base-Base interactions energy: -493.877 where: short stacking energy: -214.878 Base-Backbone interact. energy: -0.845 local terms energy: -231.661150 where: bonds (distance) C4'-P energy: -41.076 bonds (distance) P-C4' energy: -43.932 flat angles C4'-P-C4' energy: -53.323 flat angles P-C4'-P energy: -31.285 tors. eta vs tors. theta energy: -62.045 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: 314 Temperature: 1.000000 Total energy: -714.467256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.467256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.467256 (E_RNA) where: Base-Base interactions energy: -477.195 where: short stacking energy: -221.020 Base-Backbone interact. energy: 0.333 local terms energy: -237.605858 where: bonds (distance) C4'-P energy: -46.510 bonds (distance) P-C4' energy: -45.229 flat angles C4'-P-C4' energy: -43.175 flat angles P-C4'-P energy: -36.475 tors. eta vs tors. theta energy: -66.217 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: 4, replica: 9 ===================================== Write number: 314 Temperature: 1.050000 Total energy: -683.117981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.117981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.117981 (E_RNA) where: Base-Base interactions energy: -494.163 where: short stacking energy: -195.420 Base-Backbone interact. energy: -1.278 local terms energy: -187.676305 where: bonds (distance) C4'-P energy: -44.154 bonds (distance) P-C4' energy: -40.056 flat angles C4'-P-C4' energy: -29.323 flat angles P-C4'-P energy: -29.935 tors. eta vs tors. theta energy: -44.208 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 314 Temperature: 1.100000 Total energy: -642.843993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.843993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.843993 (E_RNA) where: Base-Base interactions energy: -422.433 where: short stacking energy: -194.088 Base-Backbone interact. energy: 3.917 local terms energy: -224.328350 where: bonds (distance) C4'-P energy: -42.129 bonds (distance) P-C4' energy: -53.382 flat angles C4'-P-C4' energy: -46.755 flat angles P-C4'-P energy: -27.097 tors. eta vs tors. theta energy: -54.966 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: 6, replica: 4 ===================================== Write number: 314 Temperature: 1.150000 Total energy: -585.399446 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.399446 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.399446 (E_RNA) where: Base-Base interactions energy: -381.538 where: short stacking energy: -177.655 Base-Backbone interact. energy: -0.027 local terms energy: -203.834110 where: bonds (distance) C4'-P energy: -41.358 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -41.641 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -51.186 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: 7 ===================================== Write number: 314 Temperature: 1.200000 Total energy: -466.921005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.921005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.921005 (E_RNA) where: Base-Base interactions energy: -312.256 where: short stacking energy: -148.780 Base-Backbone interact. energy: -0.369 local terms energy: -154.295848 where: bonds (distance) C4'-P energy: -37.821 bonds (distance) P-C4' energy: -30.684 flat angles C4'-P-C4' energy: -36.788 flat angles P-C4'-P energy: -20.981 tors. eta vs tors. theta energy: -28.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 314 Temperature: 1.250000 Total energy: -419.863786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.863786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.863786 (E_RNA) where: Base-Base interactions energy: -277.908 where: short stacking energy: -117.036 Base-Backbone interact. energy: -1.734 local terms energy: -140.222436 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -30.654 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -23.655 tors. eta vs tors. theta energy: -13.508 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: 9, replica: 5 ===================================== Write number: 314 Temperature: 1.300000 Total energy: -218.152766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.152766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.152766 (E_RNA) where: Base-Base interactions energy: -102.759 where: short stacking energy: -81.511 Base-Backbone interact. energy: 1.801 local terms energy: -117.194053 where: bonds (distance) C4'-P energy: -31.249 bonds (distance) P-C4' energy: -40.535 flat angles C4'-P-C4' energy: -39.093 flat angles P-C4'-P energy: -14.165 tors. eta vs tors. theta energy: 7.848 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: 314 Temperature: 1.350000 Total energy: -257.913324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -257.913324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -257.913324 (E_RNA) where: Base-Base interactions energy: -126.485 where: short stacking energy: -85.816 Base-Backbone interact. energy: -1.196 local terms energy: -130.231795 where: bonds (distance) C4'-P energy: -25.836 bonds (distance) P-C4' energy: -37.986 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -26.872 tors. eta vs tors. theta energy: -5.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 315 Temperature: 0.900000 Total energy: -785.003611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.003611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.003611 (E_RNA) where: Base-Base interactions energy: -532.851 where: short stacking energy: -246.526 Base-Backbone interact. energy: -0.160 local terms energy: -251.993297 where: bonds (distance) C4'-P energy: -45.894 bonds (distance) P-C4' energy: -46.876 flat angles C4'-P-C4' energy: -55.590 flat angles P-C4'-P energy: -35.328 tors. eta vs tors. theta energy: -68.305 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: 2, replica: 3 ===================================== Write number: 315 Temperature: 0.950000 Total energy: -719.820921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.820921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.820921 (E_RNA) where: Base-Base interactions energy: -499.391 where: short stacking energy: -213.327 Base-Backbone interact. energy: -0.557 local terms energy: -219.873248 where: bonds (distance) C4'-P energy: -36.850 bonds (distance) P-C4' energy: -40.962 flat angles C4'-P-C4' energy: -47.441 flat angles P-C4'-P energy: -32.526 tors. eta vs tors. theta energy: -62.094 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: 3, replica: 10 ===================================== Write number: 315 Temperature: 1.000000 Total energy: -702.596009 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.596009 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.596009 (E_RNA) where: Base-Base interactions energy: -459.239 where: short stacking energy: -206.010 Base-Backbone interact. energy: -1.270 local terms energy: -242.087006 where: bonds (distance) C4'-P energy: -53.282 bonds (distance) P-C4' energy: -47.721 flat angles C4'-P-C4' energy: -44.927 flat angles P-C4'-P energy: -34.718 tors. eta vs tors. theta energy: -61.439 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 315 Temperature: 1.050000 Total energy: -707.095708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.095708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.095708 (E_RNA) where: Base-Base interactions energy: -494.914 where: short stacking energy: -202.293 Base-Backbone interact. energy: 0.012 local terms energy: -212.193927 where: bonds (distance) C4'-P energy: -28.280 bonds (distance) P-C4' energy: -52.413 flat angles C4'-P-C4' energy: -45.459 flat angles P-C4'-P energy: -36.195 tors. eta vs tors. theta energy: -49.846 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: 6 ===================================== Write number: 315 Temperature: 1.100000 Total energy: -650.744953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.744953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.744953 (E_RNA) where: Base-Base interactions energy: -430.731 where: short stacking energy: -192.316 Base-Backbone interact. energy: -0.435 local terms energy: -219.578630 where: bonds (distance) C4'-P energy: -43.125 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -51.324 flat angles P-C4'-P energy: -30.102 tors. eta vs tors. theta energy: -50.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 315 Temperature: 1.150000 Total energy: -587.911306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.911306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.911306 (E_RNA) where: Base-Base interactions energy: -387.832 where: short stacking energy: -177.744 Base-Backbone interact. energy: -2.421 local terms energy: -197.658238 where: bonds (distance) C4'-P energy: -38.984 bonds (distance) P-C4' energy: -44.278 flat angles C4'-P-C4' energy: -41.612 flat angles P-C4'-P energy: -32.229 tors. eta vs tors. theta energy: -40.555 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: 7, replica: 7 ===================================== Write number: 315 Temperature: 1.200000 Total energy: -473.726737 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.726737 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.726737 (E_RNA) where: Base-Base interactions energy: -293.084 where: short stacking energy: -133.346 Base-Backbone interact. energy: -1.602 local terms energy: -179.041247 where: bonds (distance) C4'-P energy: -37.752 bonds (distance) P-C4' energy: -45.347 flat angles C4'-P-C4' energy: -42.957 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -29.904 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: 8, replica: 2 ===================================== Write number: 315 Temperature: 1.250000 Total energy: -439.159615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.159615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.159615 (E_RNA) where: Base-Base interactions energy: -276.971 where: short stacking energy: -117.176 Base-Backbone interact. energy: 0.259 local terms energy: -162.447274 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -38.107 flat angles C4'-P-C4' energy: -36.551 flat angles P-C4'-P energy: -25.850 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: 5 ===================================== Write number: 315 Temperature: 1.300000 Total energy: -208.783879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.783879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.783879 (E_RNA) where: Base-Base interactions energy: -68.585 where: short stacking energy: -62.333 Base-Backbone interact. energy: -0.234 local terms energy: -139.964732 where: bonds (distance) C4'-P energy: -41.545 bonds (distance) P-C4' energy: -40.914 flat angles C4'-P-C4' energy: -33.370 flat angles P-C4'-P energy: -20.732 tors. eta vs tors. theta energy: -3.404 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: 10, replica: 1 ===================================== Write number: 315 Temperature: 1.350000 Total energy: -252.378630 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.378630 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.378630 (E_RNA) where: Base-Base interactions energy: -114.712 where: short stacking energy: -66.808 Base-Backbone interact. energy: -0.644 local terms energy: -137.022109 where: bonds (distance) C4'-P energy: -32.446 bonds (distance) P-C4' energy: -43.557 flat angles C4'-P-C4' energy: -26.127 flat angles P-C4'-P energy: -24.725 tors. eta vs tors. theta energy: -10.167 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: 8 ===================================== Write number: 316 Temperature: 0.900000 Total energy: -782.926895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.926895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.926895 (E_RNA) where: Base-Base interactions energy: -546.622 where: short stacking energy: -252.930 Base-Backbone interact. energy: 1.893 local terms energy: -238.197607 where: bonds (distance) C4'-P energy: -47.324 bonds (distance) P-C4' energy: -42.887 flat angles C4'-P-C4' energy: -49.733 flat angles P-C4'-P energy: -30.670 tors. eta vs tors. theta energy: -67.584 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: 3 ===================================== Write number: 316 Temperature: 0.950000 Total energy: -722.636801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.636801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.636801 (E_RNA) where: Base-Base interactions energy: -490.837 where: short stacking energy: -205.219 Base-Backbone interact. energy: -1.405 local terms energy: -230.394834 where: bonds (distance) C4'-P energy: -48.220 bonds (distance) P-C4' energy: -50.067 flat angles C4'-P-C4' energy: -44.176 flat angles P-C4'-P energy: -28.143 tors. eta vs tors. theta energy: -59.789 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: 9 ===================================== Write number: 316 Temperature: 1.000000 Total energy: -706.169636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.169636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.169636 (E_RNA) where: Base-Base interactions energy: -480.891 where: short stacking energy: -199.706 Base-Backbone interact. energy: -0.877 local terms energy: -224.401061 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -46.696 flat angles C4'-P-C4' energy: -46.633 flat angles P-C4'-P energy: -31.576 tors. eta vs tors. theta energy: -54.127 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 316 Temperature: 1.050000 Total energy: -719.060404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.060404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.060404 (E_RNA) where: Base-Base interactions energy: -505.056 where: short stacking energy: -209.322 Base-Backbone interact. energy: -2.014 local terms energy: -211.990412 where: bonds (distance) C4'-P energy: -36.079 bonds (distance) P-C4' energy: -42.979 flat angles C4'-P-C4' energy: -47.551 flat angles P-C4'-P energy: -27.541 tors. eta vs tors. theta energy: -57.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 316 Temperature: 1.100000 Total energy: -682.129277 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.129277 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.129277 (E_RNA) where: Base-Base interactions energy: -451.985 where: short stacking energy: -202.964 Base-Backbone interact. energy: -0.121 local terms energy: -230.022515 where: bonds (distance) C4'-P energy: -49.313 bonds (distance) P-C4' energy: -42.629 flat angles C4'-P-C4' energy: -46.026 flat angles P-C4'-P energy: -28.643 tors. eta vs tors. theta energy: -63.413 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: 6, replica: 4 ===================================== Write number: 316 Temperature: 1.150000 Total energy: -602.529477 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.529477 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.529477 (E_RNA) where: Base-Base interactions energy: -400.244 where: short stacking energy: -188.047 Base-Backbone interact. energy: -0.696 local terms energy: -201.589063 where: bonds (distance) C4'-P energy: -39.574 bonds (distance) P-C4' energy: -34.801 flat angles C4'-P-C4' energy: -47.689 flat angles P-C4'-P energy: -31.049 tors. eta vs tors. theta energy: -48.476 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: 7, replica: 7 ===================================== Write number: 316 Temperature: 1.200000 Total energy: -491.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.663121 (E_RNA) where: Base-Base interactions energy: -315.268 where: short stacking energy: -141.235 Base-Backbone interact. energy: -1.936 local terms energy: -174.458933 where: bonds (distance) C4'-P energy: -31.460 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -42.404 flat angles P-C4'-P energy: -23.872 tors. eta vs tors. theta energy: -34.383 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: 8, replica: 2 ===================================== Write number: 316 Temperature: 1.250000 Total energy: -447.349640 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.349640 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.349640 (E_RNA) where: Base-Base interactions energy: -307.535 where: short stacking energy: -126.591 Base-Backbone interact. energy: -0.130 local terms energy: -139.685262 where: bonds (distance) C4'-P energy: -23.850 bonds (distance) P-C4' energy: -32.369 flat angles C4'-P-C4' energy: -37.935 flat angles P-C4'-P energy: -13.217 tors. eta vs tors. theta energy: -32.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 316 Temperature: 1.300000 Total energy: -284.025878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.025878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.025878 (E_RNA) where: Base-Base interactions energy: -144.282 where: short stacking energy: -78.013 Base-Backbone interact. energy: -0.056 local terms energy: -139.687634 where: bonds (distance) C4'-P energy: -37.065 bonds (distance) P-C4' energy: -39.571 flat angles C4'-P-C4' energy: -41.143 flat angles P-C4'-P energy: -22.186 tors. eta vs tors. theta energy: 0.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 316 Temperature: 1.350000 Total energy: -191.611873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.611873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.611873 (E_RNA) where: Base-Base interactions energy: -61.627 where: short stacking energy: -40.432 Base-Backbone interact. energy: 5.907 local terms energy: -135.891834 where: bonds (distance) C4'-P energy: -35.096 bonds (distance) P-C4' energy: -48.449 flat angles C4'-P-C4' energy: -45.767 flat angles P-C4'-P energy: -23.296 tors. eta vs tors. theta energy: 16.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 317 Temperature: 0.900000 Total energy: -787.544992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.544992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.544992 (E_RNA) where: Base-Base interactions energy: -537.401 where: short stacking energy: -240.064 Base-Backbone interact. energy: 1.240 local terms energy: -251.384129 where: bonds (distance) C4'-P energy: -46.819 bonds (distance) P-C4' energy: -42.817 flat angles C4'-P-C4' energy: -51.205 flat angles P-C4'-P energy: -39.685 tors. eta vs tors. theta energy: -70.858 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 317 Temperature: 0.950000 Total energy: -729.546852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.546852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.546852 (E_RNA) where: Base-Base interactions energy: -500.071 where: short stacking energy: -200.377 Base-Backbone interact. energy: -0.338 local terms energy: -229.137624 where: bonds (distance) C4'-P energy: -45.911 bonds (distance) P-C4' energy: -45.714 flat angles C4'-P-C4' energy: -46.256 flat angles P-C4'-P energy: -33.497 tors. eta vs tors. theta energy: -57.761 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 317 Temperature: 1.000000 Total energy: -721.820743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.820743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.820743 (E_RNA) where: Base-Base interactions energy: -509.148 where: short stacking energy: -211.751 Base-Backbone interact. energy: -1.046 local terms energy: -211.625856 where: bonds (distance) C4'-P energy: -39.315 bonds (distance) P-C4' energy: -43.176 flat angles C4'-P-C4' energy: -45.343 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -55.973 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: 317 Temperature: 1.050000 Total energy: -697.537812 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.537812 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.537812 (E_RNA) where: Base-Base interactions energy: -476.259 where: short stacking energy: -202.782 Base-Backbone interact. energy: -2.356 local terms energy: -218.923043 where: bonds (distance) C4'-P energy: -38.542 bonds (distance) P-C4' energy: -39.370 flat angles C4'-P-C4' energy: -48.955 flat angles P-C4'-P energy: -31.339 tors. eta vs tors. theta energy: -60.718 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: 6 ===================================== Write number: 317 Temperature: 1.100000 Total energy: -682.400825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.400825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.400825 (E_RNA) where: Base-Base interactions energy: -469.424 where: short stacking energy: -197.796 Base-Backbone interact. energy: -1.086 local terms energy: -211.891303 where: bonds (distance) C4'-P energy: -43.912 bonds (distance) P-C4' energy: -39.748 flat angles C4'-P-C4' energy: -45.071 flat angles P-C4'-P energy: -29.590 tors. eta vs tors. theta energy: -53.570 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: 6, replica: 4 ===================================== Write number: 317 Temperature: 1.150000 Total energy: -585.195970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.195970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.195970 (E_RNA) where: Base-Base interactions energy: -383.067 where: short stacking energy: -175.946 Base-Backbone interact. energy: -0.414 local terms energy: -201.714434 where: bonds (distance) C4'-P energy: -38.222 bonds (distance) P-C4' energy: -34.459 flat angles C4'-P-C4' energy: -42.874 flat angles P-C4'-P energy: -33.195 tors. eta vs tors. theta energy: -52.965 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: 7 ===================================== Write number: 317 Temperature: 1.200000 Total energy: -466.771621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.771621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.771621 (E_RNA) where: Base-Base interactions energy: -293.726 where: short stacking energy: -142.094 Base-Backbone interact. energy: -0.484 local terms energy: -172.561717 where: bonds (distance) C4'-P energy: -39.228 bonds (distance) P-C4' energy: -40.829 flat angles C4'-P-C4' energy: -36.054 flat angles P-C4'-P energy: -30.117 tors. eta vs tors. theta energy: -26.335 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: 2 ===================================== Write number: 317 Temperature: 1.250000 Total energy: -431.343326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -431.343326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -431.343326 (E_RNA) where: Base-Base interactions energy: -271.273 where: short stacking energy: -122.025 Base-Backbone interact. energy: 2.576 local terms energy: -162.645952 where: bonds (distance) C4'-P energy: -40.998 bonds (distance) P-C4' energy: -42.789 flat angles C4'-P-C4' energy: -41.202 flat angles P-C4'-P energy: -23.245 tors. eta vs tors. theta energy: -14.411 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 317 Temperature: 1.300000 Total energy: -271.707442 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.707442 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.707442 (E_RNA) where: Base-Base interactions energy: -131.926 where: short stacking energy: -69.274 Base-Backbone interact. energy: 0.859 local terms energy: -140.640652 where: bonds (distance) C4'-P energy: -40.192 bonds (distance) P-C4' energy: -40.702 flat angles C4'-P-C4' energy: -34.846 flat angles P-C4'-P energy: -20.128 tors. eta vs tors. theta energy: -4.773 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: 5 ===================================== Write number: 317 Temperature: 1.350000 Total energy: -203.153646 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.153646 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.153646 (E_RNA) where: Base-Base interactions energy: -63.676 where: short stacking energy: -61.949 Base-Backbone interact. energy: 2.367 local terms energy: -141.844118 where: bonds (distance) C4'-P energy: -34.142 bonds (distance) P-C4' energy: -53.646 flat angles C4'-P-C4' energy: -36.304 flat angles P-C4'-P energy: -21.577 tors. eta vs tors. theta energy: 3.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 318 Temperature: 0.900000 Total energy: -773.955115 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.955115 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.955115 (E_RNA) where: Base-Base interactions energy: -529.503 where: short stacking energy: -225.141 Base-Backbone interact. energy: -1.961 local terms energy: -242.491456 where: bonds (distance) C4'-P energy: -37.217 bonds (distance) P-C4' energy: -49.676 flat angles C4'-P-C4' energy: -50.701 flat angles P-C4'-P energy: -37.946 tors. eta vs tors. theta energy: -66.952 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: 8 ===================================== Write number: 318 Temperature: 0.950000 Total energy: -763.034941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.034941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.034941 (E_RNA) where: Base-Base interactions energy: -520.787 where: short stacking energy: -240.706 Base-Backbone interact. energy: -0.212 local terms energy: -242.036241 where: bonds (distance) C4'-P energy: -35.477 bonds (distance) P-C4' energy: -47.665 flat angles C4'-P-C4' energy: -51.534 flat angles P-C4'-P energy: -37.212 tors. eta vs tors. theta energy: -70.147 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 318 Temperature: 1.000000 Total energy: -728.252000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.252000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.252000 (E_RNA) where: Base-Base interactions energy: -514.770 where: short stacking energy: -217.425 Base-Backbone interact. energy: -0.717 local terms energy: -212.765342 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -40.602 flat angles C4'-P-C4' energy: -50.158 flat angles P-C4'-P energy: -26.984 tors. eta vs tors. theta energy: -55.190 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: 10 ===================================== Write number: 318 Temperature: 1.050000 Total energy: -701.015340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.015340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.015340 (E_RNA) where: Base-Base interactions energy: -457.805 where: short stacking energy: -209.795 Base-Backbone interact. energy: -0.667 local terms energy: -242.543028 where: bonds (distance) C4'-P energy: -42.370 bonds (distance) P-C4' energy: -54.141 flat angles C4'-P-C4' energy: -50.074 flat angles P-C4'-P energy: -35.632 tors. eta vs tors. theta energy: -60.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 318 Temperature: 1.100000 Total energy: -663.891840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.891840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.891840 (E_RNA) where: Base-Base interactions energy: -439.123 where: short stacking energy: -198.217 Base-Backbone interact. energy: -0.433 local terms energy: -224.335862 where: bonds (distance) C4'-P energy: -43.764 bonds (distance) P-C4' energy: -42.959 flat angles C4'-P-C4' energy: -48.365 flat angles P-C4'-P energy: -32.306 tors. eta vs tors. theta energy: -56.943 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 318 Temperature: 1.150000 Total energy: -600.756540 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.756540 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.756540 (E_RNA) where: Base-Base interactions energy: -413.192 where: short stacking energy: -180.736 Base-Backbone interact. energy: -1.305 local terms energy: -186.259488 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -42.628 flat angles C4'-P-C4' energy: -41.756 flat angles P-C4'-P energy: -17.235 tors. eta vs tors. theta energy: -53.867 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: 7, replica: 7 ===================================== Write number: 318 Temperature: 1.200000 Total energy: -499.945577 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.945577 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.945577 (E_RNA) where: Base-Base interactions energy: -320.282 where: short stacking energy: -146.870 Base-Backbone interact. energy: -0.549 local terms energy: -179.114827 where: bonds (distance) C4'-P energy: -35.123 bonds (distance) P-C4' energy: -39.333 flat angles C4'-P-C4' energy: -38.596 flat angles P-C4'-P energy: -23.023 tors. eta vs tors. theta energy: -43.041 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: 8, replica: 2 ===================================== Write number: 318 Temperature: 1.250000 Total energy: -389.196597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -389.196597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -389.196597 (E_RNA) where: Base-Base interactions energy: -235.348 where: short stacking energy: -115.739 Base-Backbone interact. energy: -1.548 local terms energy: -152.300536 where: bonds (distance) C4'-P energy: -39.073 bonds (distance) P-C4' energy: -38.401 flat angles C4'-P-C4' energy: -29.024 flat angles P-C4'-P energy: -31.810 tors. eta vs tors. theta energy: -13.992 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: 9, replica: 1 ===================================== Write number: 318 Temperature: 1.300000 Total energy: -282.895047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.895047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.895047 (E_RNA) where: Base-Base interactions energy: -147.470 where: short stacking energy: -83.825 Base-Backbone interact. energy: 0.686 local terms energy: -136.110843 where: bonds (distance) C4'-P energy: -39.600 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -24.912 flat angles P-C4'-P energy: -25.669 tors. eta vs tors. theta energy: -5.649 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: 5 ===================================== Write number: 318 Temperature: 1.350000 Total energy: -216.909383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.909383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.909383 (E_RNA) where: Base-Base interactions energy: -87.529 where: short stacking energy: -62.641 Base-Backbone interact. energy: 0.560 local terms energy: -129.939605 where: bonds (distance) C4'-P energy: -38.276 bonds (distance) P-C4' energy: -40.077 flat angles C4'-P-C4' energy: -30.629 flat angles P-C4'-P energy: -16.607 tors. eta vs tors. theta energy: -4.350 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: 1, replica: 3 ===================================== Write number: 319 Temperature: 0.900000 Total energy: -762.827573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.827573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.827573 (E_RNA) where: Base-Base interactions energy: -533.071 where: short stacking energy: -222.625 Base-Backbone interact. energy: -0.398 local terms energy: -229.358464 where: bonds (distance) C4'-P energy: -45.524 bonds (distance) P-C4' energy: -39.878 flat angles C4'-P-C4' energy: -45.986 flat angles P-C4'-P energy: -36.602 tors. eta vs tors. theta energy: -61.369 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: 9 ===================================== Write number: 319 Temperature: 0.950000 Total energy: -732.640709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.640709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.640709 (E_RNA) where: Base-Base interactions energy: -520.546 where: short stacking energy: -213.805 Base-Backbone interact. energy: 4.921 local terms energy: -217.014858 where: bonds (distance) C4'-P energy: -38.174 bonds (distance) P-C4' energy: -48.915 flat angles C4'-P-C4' energy: -46.048 flat angles P-C4'-P energy: -32.924 tors. eta vs tors. theta energy: -50.954 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: 8 ===================================== Write number: 319 Temperature: 1.000000 Total energy: -739.436651 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.436651 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.436651 (E_RNA) where: Base-Base interactions energy: -504.926 where: short stacking energy: -232.672 Base-Backbone interact. energy: -0.014 local terms energy: -234.496402 where: bonds (distance) C4'-P energy: -40.054 bonds (distance) P-C4' energy: -50.399 flat angles C4'-P-C4' energy: -44.260 flat angles P-C4'-P energy: -31.797 tors. eta vs tors. theta energy: -67.987 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: 319 Temperature: 1.050000 Total energy: -689.041866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.041866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.041866 (E_RNA) where: Base-Base interactions energy: -470.823 where: short stacking energy: -208.404 Base-Backbone interact. energy: -1.385 local terms energy: -216.834225 where: bonds (distance) C4'-P energy: -44.158 bonds (distance) P-C4' energy: -35.816 flat angles C4'-P-C4' energy: -46.652 flat angles P-C4'-P energy: -31.387 tors. eta vs tors. theta energy: -58.821 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: 5, replica: 6 ===================================== Write number: 319 Temperature: 1.100000 Total energy: -665.109933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.109933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.109933 (E_RNA) where: Base-Base interactions energy: -469.516 where: short stacking energy: -211.903 Base-Backbone interact. energy: -0.548 local terms energy: -195.045761 where: bonds (distance) C4'-P energy: -33.274 bonds (distance) P-C4' energy: -31.054 flat angles C4'-P-C4' energy: -45.207 flat angles P-C4'-P energy: -23.248 tors. eta vs tors. theta energy: -62.262 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: 4 ===================================== Write number: 319 Temperature: 1.150000 Total energy: -607.557825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.557825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.557825 (E_RNA) where: Base-Base interactions energy: -408.425 where: short stacking energy: -189.177 Base-Backbone interact. energy: -0.713 local terms energy: -198.420210 where: bonds (distance) C4'-P energy: -37.922 bonds (distance) P-C4' energy: -40.997 flat angles C4'-P-C4' energy: -43.209 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -47.587 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: 7, replica: 7 ===================================== Write number: 319 Temperature: 1.200000 Total energy: -498.475753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.475753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.475753 (E_RNA) where: Base-Base interactions energy: -326.746 where: short stacking energy: -145.111 Base-Backbone interact. energy: -0.437 local terms energy: -171.293041 where: bonds (distance) C4'-P energy: -34.342 bonds (distance) P-C4' energy: -36.128 flat angles C4'-P-C4' energy: -39.814 flat angles P-C4'-P energy: -22.924 tors. eta vs tors. theta energy: -38.086 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: 8, replica: 2 ===================================== Write number: 319 Temperature: 1.250000 Total energy: -383.003078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.003078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.003078 (E_RNA) where: Base-Base interactions energy: -222.114 where: short stacking energy: -111.682 Base-Backbone interact. energy: -0.372 local terms energy: -160.517678 where: bonds (distance) C4'-P energy: -40.907 bonds (distance) P-C4' energy: -39.868 flat angles C4'-P-C4' energy: -34.530 flat angles P-C4'-P energy: -25.206 tors. eta vs tors. theta energy: -20.006 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: 1 ===================================== Write number: 319 Temperature: 1.300000 Total energy: -283.408654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.408654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.408654 (E_RNA) where: Base-Base interactions energy: -132.849 where: short stacking energy: -87.214 Base-Backbone interact. energy: -0.742 local terms energy: -149.817308 where: bonds (distance) C4'-P energy: -28.852 bonds (distance) P-C4' energy: -43.029 flat angles C4'-P-C4' energy: -43.415 flat angles P-C4'-P energy: -16.445 tors. eta vs tors. theta energy: -18.077 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 319 Temperature: 1.350000 Total energy: -240.812803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.812803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.812803 (E_RNA) where: Base-Base interactions energy: -120.545 where: short stacking energy: -58.367 Base-Backbone interact. energy: -1.152 local terms energy: -119.116150 where: bonds (distance) C4'-P energy: -33.451 bonds (distance) P-C4' energy: -43.930 flat angles C4'-P-C4' energy: -21.575 flat angles P-C4'-P energy: -21.321 tors. eta vs tors. theta energy: 1.161 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: 1, replica: 3 ===================================== Write number: 320 Temperature: 0.900000 Total energy: -771.265596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.265596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.265596 (E_RNA) where: Base-Base interactions energy: -538.295 where: short stacking energy: -239.651 Base-Backbone interact. energy: 0.058 local terms energy: -233.029078 where: bonds (distance) C4'-P energy: -35.888 bonds (distance) P-C4' energy: -40.717 flat angles C4'-P-C4' energy: -50.409 flat angles P-C4'-P energy: -39.564 tors. eta vs tors. theta energy: -66.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 320 Temperature: 0.950000 Total energy: -741.675374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.675374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.675374 (E_RNA) where: Base-Base interactions energy: -514.826 where: short stacking energy: -218.613 Base-Backbone interact. energy: -0.189 local terms energy: -226.660877 where: bonds (distance) C4'-P energy: -49.637 bonds (distance) P-C4' energy: -43.353 flat angles C4'-P-C4' energy: -43.558 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -56.100 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: 3, replica: 8 ===================================== Write number: 320 Temperature: 1.000000 Total energy: -754.454844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.454844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.454844 (E_RNA) where: Base-Base interactions energy: -516.970 where: short stacking energy: -238.524 Base-Backbone interact. energy: -0.889 local terms energy: -236.595862 where: bonds (distance) C4'-P energy: -42.568 bonds (distance) P-C4' energy: -37.073 flat angles C4'-P-C4' energy: -51.763 flat angles P-C4'-P energy: -34.346 tors. eta vs tors. theta energy: -70.846 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: 320 Temperature: 1.050000 Total energy: -706.563002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.563002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.563002 (E_RNA) where: Base-Base interactions energy: -477.595 where: short stacking energy: -203.934 Base-Backbone interact. energy: -1.457 local terms energy: -227.511193 where: bonds (distance) C4'-P energy: -47.846 bonds (distance) P-C4' energy: -38.969 flat angles C4'-P-C4' energy: -43.773 flat angles P-C4'-P energy: -29.506 tors. eta vs tors. theta energy: -67.417 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: 6 ===================================== Write number: 320 Temperature: 1.100000 Total energy: -677.742422 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.742422 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.742422 (E_RNA) where: Base-Base interactions energy: -458.331 where: short stacking energy: -207.823 Base-Backbone interact. energy: -0.832 local terms energy: -218.579011 where: bonds (distance) C4'-P energy: -36.306 bonds (distance) P-C4' energy: -44.359 flat angles C4'-P-C4' energy: -46.253 flat angles P-C4'-P energy: -33.007 tors. eta vs tors. theta energy: -58.653 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: 6, replica: 4 ===================================== Write number: 320 Temperature: 1.150000 Total energy: -604.053619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.053619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.053619 (E_RNA) where: Base-Base interactions energy: -409.649 where: short stacking energy: -186.470 Base-Backbone interact. energy: 2.484 local terms energy: -196.888447 where: bonds (distance) C4'-P energy: -36.816 bonds (distance) P-C4' energy: -37.746 flat angles C4'-P-C4' energy: -44.759 flat angles P-C4'-P energy: -27.793 tors. eta vs tors. theta energy: -49.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 320 Temperature: 1.200000 Total energy: -498.381825 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.381825 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.381825 (E_RNA) where: Base-Base interactions energy: -312.016 where: short stacking energy: -160.297 Base-Backbone interact. energy: -0.317 local terms energy: -186.048758 where: bonds (distance) C4'-P energy: -39.593 bonds (distance) P-C4' energy: -38.895 flat angles C4'-P-C4' energy: -38.364 flat angles P-C4'-P energy: -29.987 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: 8, replica: 2 ===================================== Write number: 320 Temperature: 1.250000 Total energy: -371.395195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -371.395195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -371.395195 (E_RNA) where: Base-Base interactions energy: -214.593 where: short stacking energy: -108.419 Base-Backbone interact. energy: -0.271 local terms energy: -156.531683 where: bonds (distance) C4'-P energy: -38.473 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -23.736 tors. eta vs tors. theta energy: -17.442 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: 9, replica: 1 ===================================== Write number: 320 Temperature: 1.300000 Total energy: -265.165348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -265.165348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -265.165348 (E_RNA) where: Base-Base interactions energy: -145.042 where: short stacking energy: -84.074 Base-Backbone interact. energy: 0.509 local terms energy: -120.631423 where: bonds (distance) C4'-P energy: -31.461 bonds (distance) P-C4' energy: -36.870 flat angles C4'-P-C4' energy: -33.869 flat angles P-C4'-P energy: -21.258 tors. eta vs tors. theta energy: 2.826 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: 5 ===================================== Write number: 320 Temperature: 1.350000 Total energy: -227.984343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -227.984343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -227.984343 (E_RNA) where: Base-Base interactions energy: -95.831 where: short stacking energy: -66.051 Base-Backbone interact. energy: -0.521 local terms energy: -131.632002 where: bonds (distance) C4'-P energy: -28.666 bonds (distance) P-C4' energy: -41.448 flat angles C4'-P-C4' energy: -29.822 flat angles P-C4'-P energy: -34.081 tors. eta vs tors. theta energy: 2.385 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: 1, replica: 3 ===================================== Write number: 321 Temperature: 0.900000 Total energy: -769.279700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.279700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.279700 (E_RNA) where: Base-Base interactions energy: -532.962 where: short stacking energy: -225.818 Base-Backbone interact. energy: -3.207 local terms energy: -233.110708 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -42.858 flat angles C4'-P-C4' energy: -48.391 flat angles P-C4'-P energy: -30.852 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: 2, replica: 8 ===================================== Write number: 321 Temperature: 0.950000 Total energy: -762.963291 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.963291 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.963291 (E_RNA) where: Base-Base interactions energy: -513.924 where: short stacking energy: -225.353 Base-Backbone interact. energy: 0.523 local terms energy: -249.562613 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -45.835 flat angles C4'-P-C4' energy: -54.684 flat angles P-C4'-P energy: -31.131 tors. eta vs tors. theta energy: -71.290 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: 9 ===================================== Write number: 321 Temperature: 1.000000 Total energy: -735.077067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.077067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.077067 (E_RNA) where: Base-Base interactions energy: -522.130 where: short stacking energy: -204.462 Base-Backbone interact. energy: -0.730 local terms energy: -212.217384 where: bonds (distance) C4'-P energy: -29.831 bonds (distance) P-C4' energy: -42.865 flat angles C4'-P-C4' energy: -51.953 flat angles P-C4'-P energy: -29.743 tors. eta vs tors. theta energy: -57.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 321 Temperature: 1.050000 Total energy: -719.854870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.854870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.854870 (E_RNA) where: Base-Base interactions energy: -494.659 where: short stacking energy: -200.249 Base-Backbone interact. energy: -1.628 local terms energy: -223.568520 where: bonds (distance) C4'-P energy: -43.595 bonds (distance) P-C4' energy: -38.624 flat angles C4'-P-C4' energy: -46.661 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -65.012 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: 5, replica: 6 ===================================== Write number: 321 Temperature: 1.100000 Total energy: -673.529926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.529926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.529926 (E_RNA) where: Base-Base interactions energy: -456.518 where: short stacking energy: -204.613 Base-Backbone interact. energy: -0.594 local terms energy: -216.417985 where: bonds (distance) C4'-P energy: -38.076 bonds (distance) P-C4' energy: -35.442 flat angles C4'-P-C4' energy: -52.891 flat angles P-C4'-P energy: -30.626 tors. eta vs tors. theta energy: -59.383 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: 6, replica: 4 ===================================== Write number: 321 Temperature: 1.150000 Total energy: -613.983565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.983565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.983565 (E_RNA) where: Base-Base interactions energy: -412.278 where: short stacking energy: -186.078 Base-Backbone interact. energy: -0.280 local terms energy: -201.425063 where: bonds (distance) C4'-P energy: -36.300 bonds (distance) P-C4' energy: -43.793 flat angles C4'-P-C4' energy: -38.413 flat angles P-C4'-P energy: -25.894 tors. eta vs tors. theta energy: -57.025 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: 7, replica: 7 ===================================== Write number: 321 Temperature: 1.200000 Total energy: -493.677463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.677463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.677463 (E_RNA) where: Base-Base interactions energy: -307.142 where: short stacking energy: -144.759 Base-Backbone interact. energy: 0.572 local terms energy: -187.107715 where: bonds (distance) C4'-P energy: -42.653 bonds (distance) P-C4' energy: -46.399 flat angles C4'-P-C4' energy: -39.437 flat angles P-C4'-P energy: -27.038 tors. eta vs tors. theta energy: -31.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 321 Temperature: 1.250000 Total energy: -381.618816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -381.618816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -381.618816 (E_RNA) where: Base-Base interactions energy: -230.159 where: short stacking energy: -103.919 Base-Backbone interact. energy: -1.667 local terms energy: -149.792558 where: bonds (distance) C4'-P energy: -35.586 bonds (distance) P-C4' energy: -50.012 flat angles C4'-P-C4' energy: -36.243 flat angles P-C4'-P energy: -17.132 tors. eta vs tors. theta energy: -10.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 321 Temperature: 1.300000 Total energy: -275.571261 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.571261 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.571261 (E_RNA) where: Base-Base interactions energy: -135.956 where: short stacking energy: -83.606 Base-Backbone interact. energy: 0.327 local terms energy: -139.942369 where: bonds (distance) C4'-P energy: -32.074 bonds (distance) P-C4' energy: -48.419 flat angles C4'-P-C4' energy: -40.085 flat angles P-C4'-P energy: -14.552 tors. eta vs tors. theta energy: -4.813 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: 5 ===================================== Write number: 321 Temperature: 1.350000 Total energy: -216.398830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.398830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.398830 (E_RNA) where: Base-Base interactions energy: -78.439 where: short stacking energy: -73.517 Base-Backbone interact. energy: -0.372 local terms energy: -137.588035 where: bonds (distance) C4'-P energy: -38.372 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -29.882 flat angles P-C4'-P energy: -20.313 tors. eta vs tors. theta energy: -5.934 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: 1, replica: 8 ===================================== Write number: 322 Temperature: 0.900000 Total energy: -784.886941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.886941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.886941 (E_RNA) where: Base-Base interactions energy: -530.400 where: short stacking energy: -235.855 Base-Backbone interact. energy: -0.529 local terms energy: -253.958517 where: bonds (distance) C4'-P energy: -43.040 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -47.973 flat angles P-C4'-P energy: -45.732 tors. eta vs tors. theta energy: -70.510 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: 2, replica: 3 ===================================== Write number: 322 Temperature: 0.950000 Total energy: -772.183654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.183654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.183654 (E_RNA) where: Base-Base interactions energy: -528.715 where: short stacking energy: -220.579 Base-Backbone interact. energy: -0.673 local terms energy: -242.796223 where: bonds (distance) C4'-P energy: -45.569 bonds (distance) P-C4' energy: -40.282 flat angles C4'-P-C4' energy: -50.640 flat angles P-C4'-P energy: -36.068 tors. eta vs tors. theta energy: -70.237 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: 3, replica: 10 ===================================== Write number: 322 Temperature: 1.000000 Total energy: -737.484281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.484281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.484281 (E_RNA) where: Base-Base interactions energy: -498.096 where: short stacking energy: -216.044 Base-Backbone interact. energy: -0.650 local terms energy: -238.737379 where: bonds (distance) C4'-P energy: -45.106 bonds (distance) P-C4' energy: -42.698 flat angles C4'-P-C4' energy: -49.971 flat angles P-C4'-P energy: -37.423 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: 4, replica: 9 ===================================== Write number: 322 Temperature: 1.050000 Total energy: -693.211841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.211841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.211841 (E_RNA) where: Base-Base interactions energy: -495.017 where: short stacking energy: -192.143 Base-Backbone interact. energy: 0.646 local terms energy: -198.840671 where: bonds (distance) C4'-P energy: -29.640 bonds (distance) P-C4' energy: -34.624 flat angles C4'-P-C4' energy: -49.604 flat angles P-C4'-P energy: -32.987 tors. eta vs tors. theta energy: -51.987 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: 5, replica: 6 ===================================== Write number: 322 Temperature: 1.100000 Total energy: -686.751020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.751020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.751020 (E_RNA) where: Base-Base interactions energy: -471.595 where: short stacking energy: -212.593 Base-Backbone interact. energy: -0.227 local terms energy: -214.928766 where: bonds (distance) C4'-P energy: -44.317 bonds (distance) P-C4' energy: -30.143 flat angles C4'-P-C4' energy: -51.401 flat angles P-C4'-P energy: -33.014 tors. eta vs tors. theta energy: -56.054 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 322 Temperature: 1.150000 Total energy: -608.195612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.195612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.195612 (E_RNA) where: Base-Base interactions energy: -390.734 where: short stacking energy: -171.167 Base-Backbone interact. energy: 0.336 local terms energy: -217.797671 where: bonds (distance) C4'-P energy: -47.338 bonds (distance) P-C4' energy: -42.439 flat angles C4'-P-C4' energy: -42.050 flat angles P-C4'-P energy: -32.270 tors. eta vs tors. theta energy: -53.702 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: 7 ===================================== Write number: 322 Temperature: 1.200000 Total energy: -522.047233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -522.047233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -522.047233 (E_RNA) where: Base-Base interactions energy: -342.236 where: short stacking energy: -147.201 Base-Backbone interact. energy: -0.216 local terms energy: -179.595022 where: bonds (distance) C4'-P energy: -41.823 bonds (distance) P-C4' energy: -33.007 flat angles C4'-P-C4' energy: -38.465 flat angles P-C4'-P energy: -25.326 tors. eta vs tors. theta energy: -40.975 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: 2 ===================================== Write number: 322 Temperature: 1.250000 Total energy: -458.782508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -458.782508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -458.782508 (E_RNA) where: Base-Base interactions energy: -290.453 where: short stacking energy: -134.348 Base-Backbone interact. energy: -1.755 local terms energy: -166.575089 where: bonds (distance) C4'-P energy: -33.439 bonds (distance) P-C4' energy: -38.697 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -26.739 tors. eta vs tors. theta energy: -27.410 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: 322 Temperature: 1.300000 Total energy: -274.136674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.136674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.136674 (E_RNA) where: Base-Base interactions energy: -147.529 where: short stacking energy: -97.830 Base-Backbone interact. energy: -1.268 local terms energy: -125.339320 where: bonds (distance) C4'-P energy: -37.699 bonds (distance) P-C4' energy: -30.773 flat angles C4'-P-C4' energy: -32.662 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -5.014 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: 5 ===================================== Write number: 322 Temperature: 1.350000 Total energy: -196.625140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.625140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.625140 (E_RNA) where: Base-Base interactions energy: -76.612 where: short stacking energy: -69.038 Base-Backbone interact. energy: 0.996 local terms energy: -121.008670 where: bonds (distance) C4'-P energy: -36.345 bonds (distance) P-C4' energy: -26.146 flat angles C4'-P-C4' energy: -35.011 flat angles P-C4'-P energy: -21.980 tors. eta vs tors. theta energy: -1.526 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: 1, replica: 8 ===================================== Write number: 323 Temperature: 0.900000 Total energy: -772.774373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.774373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.774373 (E_RNA) where: Base-Base interactions energy: -527.833 where: short stacking energy: -230.960 Base-Backbone interact. energy: 0.025 local terms energy: -244.965892 where: bonds (distance) C4'-P energy: -44.444 bonds (distance) P-C4' energy: -47.395 flat angles C4'-P-C4' energy: -50.787 flat angles P-C4'-P energy: -37.354 tors. eta vs tors. theta energy: -64.986 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 323 Temperature: 0.950000 Total energy: -761.201208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.201208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.201208 (E_RNA) where: Base-Base interactions energy: -524.670 where: short stacking energy: -239.325 Base-Backbone interact. energy: -0.077 local terms energy: -236.453695 where: bonds (distance) C4'-P energy: -50.999 bonds (distance) P-C4' energy: -41.914 flat angles C4'-P-C4' energy: -48.117 flat angles P-C4'-P energy: -28.957 tors. eta vs tors. theta energy: -66.466 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: 3, replica: 3 ===================================== Write number: 323 Temperature: 1.000000 Total energy: -757.416863 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.416863 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.416863 (E_RNA) where: Base-Base interactions energy: -516.126 where: short stacking energy: -233.443 Base-Backbone interact. energy: -1.120 local terms energy: -240.170742 where: bonds (distance) C4'-P energy: -44.307 bonds (distance) P-C4' energy: -40.632 flat angles C4'-P-C4' energy: -47.675 flat angles P-C4'-P energy: -34.327 tors. eta vs tors. theta energy: -73.230 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: 4, replica: 9 ===================================== Write number: 323 Temperature: 1.050000 Total energy: -719.230511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.230511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.230511 (E_RNA) where: Base-Base interactions energy: -491.240 where: short stacking energy: -204.259 Base-Backbone interact. energy: -1.363 local terms energy: -226.627904 where: bonds (distance) C4'-P energy: -48.694 bonds (distance) P-C4' energy: -31.484 flat angles C4'-P-C4' energy: -51.948 flat angles P-C4'-P energy: -37.390 tors. eta vs tors. theta energy: -57.112 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: 5, replica: 6 ===================================== Write number: 323 Temperature: 1.100000 Total energy: -660.791899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.791899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.791899 (E_RNA) where: Base-Base interactions energy: -444.945 where: short stacking energy: -215.730 Base-Backbone interact. energy: -0.921 local terms energy: -214.925797 where: bonds (distance) C4'-P energy: -39.822 bonds (distance) P-C4' energy: -40.710 flat angles C4'-P-C4' energy: -44.486 flat angles P-C4'-P energy: -27.458 tors. eta vs tors. theta energy: -62.450 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 7 ===================================== Write number: 323 Temperature: 1.150000 Total energy: -514.849463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -514.849463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -514.849463 (E_RNA) where: Base-Base interactions energy: -338.560 where: short stacking energy: -140.589 Base-Backbone interact. energy: 0.254 local terms energy: -176.543290 where: bonds (distance) C4'-P energy: -34.926 bonds (distance) P-C4' energy: -36.039 flat angles C4'-P-C4' energy: -46.050 flat angles P-C4'-P energy: -28.406 tors. eta vs tors. theta energy: -31.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 323 Temperature: 1.200000 Total energy: -588.692287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.692287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.692287 (E_RNA) where: Base-Base interactions energy: -387.963 where: short stacking energy: -163.579 Base-Backbone interact. energy: -1.212 local terms energy: -199.517775 where: bonds (distance) C4'-P energy: -47.382 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -42.747 flat angles P-C4'-P energy: -31.642 tors. eta vs tors. theta energy: -39.825 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: 8, replica: 2 ===================================== Write number: 323 Temperature: 1.250000 Total energy: -453.887492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.887492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.887492 (E_RNA) where: Base-Base interactions energy: -290.511 where: short stacking energy: -127.693 Base-Backbone interact. energy: -0.836 local terms energy: -162.540459 where: bonds (distance) C4'-P energy: -37.342 bonds (distance) P-C4' energy: -41.128 flat angles C4'-P-C4' energy: -28.432 flat angles P-C4'-P energy: -28.188 tors. eta vs tors. theta energy: -27.450 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: 323 Temperature: 1.300000 Total energy: -270.162897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.162897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.162897 (E_RNA) where: Base-Base interactions energy: -150.912 where: short stacking energy: -85.660 Base-Backbone interact. energy: -1.423 local terms energy: -117.828106 where: bonds (distance) C4'-P energy: -38.198 bonds (distance) P-C4' energy: -37.671 flat angles C4'-P-C4' energy: -23.245 flat angles P-C4'-P energy: -14.298 tors. eta vs tors. theta energy: -4.415 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: 10, replica: 5 ===================================== Write number: 323 Temperature: 1.350000 Total energy: -190.379162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.379162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.379162 (E_RNA) where: Base-Base interactions energy: -66.719 where: short stacking energy: -64.982 Base-Backbone interact. energy: -0.870 local terms energy: -122.789712 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -44.317 flat angles C4'-P-C4' energy: -21.839 flat angles P-C4'-P energy: -25.687 tors. eta vs tors. theta energy: 8.542 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: 1, replica: 8 ===================================== Write number: 324 Temperature: 0.900000 Total energy: -770.515810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.515810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.515810 (E_RNA) where: Base-Base interactions energy: -529.589 where: short stacking energy: -235.929 Base-Backbone interact. energy: -0.581 local terms energy: -240.345709 where: bonds (distance) C4'-P energy: -52.595 bonds (distance) P-C4' energy: -43.724 flat angles C4'-P-C4' energy: -47.342 flat angles P-C4'-P energy: -33.910 tors. eta vs tors. theta energy: -62.774 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 324 Temperature: 0.950000 Total energy: -755.837385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.837385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.837385 (E_RNA) where: Base-Base interactions energy: -515.654 where: short stacking energy: -220.402 Base-Backbone interact. energy: -0.346 local terms energy: -239.837054 where: bonds (distance) C4'-P energy: -39.801 bonds (distance) P-C4' energy: -49.221 flat angles C4'-P-C4' energy: -46.798 flat angles P-C4'-P energy: -38.796 tors. eta vs tors. theta energy: -65.221 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: 3, replica: 9 ===================================== Write number: 324 Temperature: 1.000000 Total energy: -719.076266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.076266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.076266 (E_RNA) where: Base-Base interactions energy: -492.245 where: short stacking energy: -195.311 Base-Backbone interact. energy: -2.040 local terms energy: -224.791152 where: bonds (distance) C4'-P energy: -50.636 bonds (distance) P-C4' energy: -40.370 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -45.850 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: 4, replica: 3 ===================================== Write number: 324 Temperature: 1.050000 Total energy: -734.120987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.120987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.120987 (E_RNA) where: Base-Base interactions energy: -501.039 where: short stacking energy: -206.132 Base-Backbone interact. energy: -0.212 local terms energy: -232.869829 where: bonds (distance) C4'-P energy: -46.219 bonds (distance) P-C4' energy: -38.371 flat angles C4'-P-C4' energy: -52.452 flat angles P-C4'-P energy: -36.547 tors. eta vs tors. theta energy: -59.281 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 324 Temperature: 1.100000 Total energy: -686.576849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.576849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.576849 (E_RNA) where: Base-Base interactions energy: -481.110 where: short stacking energy: -211.996 Base-Backbone interact. energy: 2.308 local terms energy: -207.775042 where: bonds (distance) C4'-P energy: -39.471 bonds (distance) P-C4' energy: -33.855 flat angles C4'-P-C4' energy: -40.125 flat angles P-C4'-P energy: -34.007 tors. eta vs tors. theta energy: -60.318 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: 6, replica: 7 ===================================== Write number: 324 Temperature: 1.150000 Total energy: -515.651563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.651563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.651563 (E_RNA) where: Base-Base interactions energy: -328.820 where: short stacking energy: -163.178 Base-Backbone interact. energy: -0.683 local terms energy: -186.148790 where: bonds (distance) C4'-P energy: -41.280 bonds (distance) P-C4' energy: -35.679 flat angles C4'-P-C4' energy: -46.073 flat angles P-C4'-P energy: -30.140 tors. eta vs tors. theta energy: -32.976 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 324 Temperature: 1.200000 Total energy: -609.010751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.010751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.010751 (E_RNA) where: Base-Base interactions energy: -399.492 where: short stacking energy: -189.421 Base-Backbone interact. energy: -0.137 local terms energy: -209.382466 where: bonds (distance) C4'-P energy: -36.926 bonds (distance) P-C4' energy: -42.935 flat angles C4'-P-C4' energy: -43.500 flat angles P-C4'-P energy: -31.448 tors. eta vs tors. theta energy: -54.574 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: 324 Temperature: 1.250000 Total energy: -467.655341 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -467.655341 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -467.655341 (E_RNA) where: Base-Base interactions energy: -295.363 where: short stacking energy: -128.774 Base-Backbone interact. energy: 1.268 local terms energy: -173.560245 where: bonds (distance) C4'-P energy: -36.328 bonds (distance) P-C4' energy: -37.971 flat angles C4'-P-C4' energy: -47.838 flat angles P-C4'-P energy: -28.388 tors. eta vs tors. theta energy: -23.035 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: 324 Temperature: 1.300000 Total energy: -283.854233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.854233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.854233 (E_RNA) where: Base-Base interactions energy: -152.279 where: short stacking energy: -111.032 Base-Backbone interact. energy: 1.041 local terms energy: -132.616300 where: bonds (distance) C4'-P energy: -32.801 bonds (distance) P-C4' energy: -34.490 flat angles C4'-P-C4' energy: -32.773 flat angles P-C4'-P energy: -23.423 tors. eta vs tors. theta energy: -9.129 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: 10, replica: 5 ===================================== Write number: 324 Temperature: 1.350000 Total energy: -217.167864 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.167864 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.167864 (E_RNA) where: Base-Base interactions energy: -82.396 where: short stacking energy: -64.035 Base-Backbone interact. energy: -0.632 local terms energy: -134.140312 where: bonds (distance) C4'-P energy: -38.478 bonds (distance) P-C4' energy: -37.131 flat angles C4'-P-C4' energy: -36.183 flat angles P-C4'-P energy: -17.234 tors. eta vs tors. theta energy: -5.114 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 325 Temperature: 0.900000 Total energy: -778.162094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.162094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.162094 (E_RNA) where: Base-Base interactions energy: -530.436 where: short stacking energy: -238.802 Base-Backbone interact. energy: -0.121 local terms energy: -247.605991 where: bonds (distance) C4'-P energy: -47.796 bonds (distance) P-C4' energy: -45.449 flat angles C4'-P-C4' energy: -45.506 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -71.638 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: 9 ===================================== Write number: 325 Temperature: 0.950000 Total energy: -730.503172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.503172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.503172 (E_RNA) where: Base-Base interactions energy: -500.807 where: short stacking energy: -210.483 Base-Backbone interact. energy: -0.225 local terms energy: -229.471398 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -44.741 flat angles C4'-P-C4' energy: -49.817 flat angles P-C4'-P energy: -35.508 tors. eta vs tors. theta energy: -55.444 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: 3, replica: 10 ===================================== Write number: 325 Temperature: 1.000000 Total energy: -742.959749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.959749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.959749 (E_RNA) where: Base-Base interactions energy: -515.248 where: short stacking energy: -218.756 Base-Backbone interact. energy: 0.740 local terms energy: -228.452635 where: bonds (distance) C4'-P energy: -37.764 bonds (distance) P-C4' energy: -42.441 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -31.595 tors. eta vs tors. theta energy: -63.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 325 Temperature: 1.050000 Total energy: -721.020773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.020773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.020773 (E_RNA) where: Base-Base interactions energy: -501.202 where: short stacking energy: -211.523 Base-Backbone interact. energy: -0.581 local terms energy: -219.237693 where: bonds (distance) C4'-P energy: -36.332 bonds (distance) P-C4' energy: -38.413 flat angles C4'-P-C4' energy: -53.366 flat angles P-C4'-P energy: -31.242 tors. eta vs tors. theta energy: -59.885 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: 5, replica: 6 ===================================== Write number: 325 Temperature: 1.100000 Total energy: -690.265980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.265980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.265980 (E_RNA) where: Base-Base interactions energy: -463.500 where: short stacking energy: -217.315 Base-Backbone interact. energy: -0.418 local terms energy: -226.347976 where: bonds (distance) C4'-P energy: -39.688 bonds (distance) P-C4' energy: -39.785 flat angles C4'-P-C4' energy: -46.788 flat angles P-C4'-P energy: -30.408 tors. eta vs tors. theta energy: -69.679 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: 4 ===================================== Write number: 325 Temperature: 1.150000 Total energy: -584.187459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.187459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.187459 (E_RNA) where: Base-Base interactions energy: -366.613 where: short stacking energy: -161.660 Base-Backbone interact. energy: -0.314 local terms energy: -217.259592 where: bonds (distance) C4'-P energy: -45.148 bonds (distance) P-C4' energy: -47.277 flat angles C4'-P-C4' energy: -46.326 flat angles P-C4'-P energy: -27.443 tors. eta vs tors. theta energy: -51.065 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: 7, replica: 7 ===================================== Write number: 325 Temperature: 1.200000 Total energy: -504.993608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.993608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.993608 (E_RNA) where: Base-Base interactions energy: -319.167 where: short stacking energy: -142.165 Base-Backbone interact. energy: 0.811 local terms energy: -186.636760 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -42.065 flat angles P-C4'-P energy: -31.104 tors. eta vs tors. theta energy: -32.369 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: 8, replica: 2 ===================================== Write number: 325 Temperature: 1.250000 Total energy: -454.796909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.796909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.796909 (E_RNA) where: Base-Base interactions energy: -287.669 where: short stacking energy: -139.035 Base-Backbone interact. energy: -0.520 local terms energy: -166.607476 where: bonds (distance) C4'-P energy: -38.294 bonds (distance) P-C4' energy: -46.685 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -16.575 tors. eta vs tors. theta energy: -21.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 325 Temperature: 1.300000 Total energy: -283.649294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -283.649294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -283.649294 (E_RNA) where: Base-Base interactions energy: -157.106 where: short stacking energy: -81.653 Base-Backbone interact. energy: 0.541 local terms energy: -127.084122 where: bonds (distance) C4'-P energy: -39.240 bonds (distance) P-C4' energy: -30.842 flat angles C4'-P-C4' energy: -30.296 flat angles P-C4'-P energy: -16.847 tors. eta vs tors. theta energy: -9.859 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: 5 ===================================== Write number: 325 Temperature: 1.350000 Total energy: -195.752355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.752355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.752355 (E_RNA) where: Base-Base interactions energy: -70.678 where: short stacking energy: -48.591 Base-Backbone interact. energy: -0.745 local terms energy: -124.329085 where: bonds (distance) C4'-P energy: -38.364 bonds (distance) P-C4' energy: -44.033 flat angles C4'-P-C4' energy: -30.193 flat angles P-C4'-P energy: -10.004 tors. eta vs tors. theta energy: -1.735 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: 8 ===================================== Write number: 326 Temperature: 0.900000 Total energy: -778.622924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.622924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.622924 (E_RNA) where: Base-Base interactions energy: -522.712 where: short stacking energy: -233.187 Base-Backbone interact. energy: -0.655 local terms energy: -255.256050 where: bonds (distance) C4'-P energy: -41.651 bonds (distance) P-C4' energy: -46.526 flat angles C4'-P-C4' energy: -54.372 flat angles P-C4'-P energy: -41.726 tors. eta vs tors. theta energy: -70.982 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: 9 ===================================== Write number: 326 Temperature: 0.950000 Total energy: -732.871240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.871240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.871240 (E_RNA) where: Base-Base interactions energy: -504.898 where: short stacking energy: -220.489 Base-Backbone interact. energy: -1.081 local terms energy: -226.892491 where: bonds (distance) C4'-P energy: -47.117 bonds (distance) P-C4' energy: -48.414 flat angles C4'-P-C4' energy: -40.891 flat angles P-C4'-P energy: -35.951 tors. eta vs tors. theta energy: -54.520 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 326 Temperature: 1.000000 Total energy: -734.237958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.237958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.237958 (E_RNA) where: Base-Base interactions energy: -487.480 where: short stacking energy: -224.741 Base-Backbone interact. energy: -0.857 local terms energy: -245.900472 where: bonds (distance) C4'-P energy: -48.599 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -50.657 flat angles P-C4'-P energy: -30.748 tors. eta vs tors. theta energy: -70.161 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: 4, replica: 10 ===================================== Write number: 326 Temperature: 1.050000 Total energy: -716.193750 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.193750 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.193750 (E_RNA) where: Base-Base interactions energy: -484.103 where: short stacking energy: -205.518 Base-Backbone interact. energy: -0.625 local terms energy: -231.466453 where: bonds (distance) C4'-P energy: -46.667 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -47.839 flat angles P-C4'-P energy: -20.934 tors. eta vs tors. theta energy: -68.990 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: 5, replica: 6 ===================================== Write number: 326 Temperature: 1.100000 Total energy: -657.504118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.504118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.504118 (E_RNA) where: Base-Base interactions energy: -450.691 where: short stacking energy: -188.023 Base-Backbone interact. energy: -0.586 local terms energy: -206.226930 where: bonds (distance) C4'-P energy: -38.263 bonds (distance) P-C4' energy: -45.337 flat angles C4'-P-C4' energy: -42.382 flat angles P-C4'-P energy: -25.996 tors. eta vs tors. theta energy: -54.249 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: 326 Temperature: 1.150000 Total energy: -612.105548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.105548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.105548 (E_RNA) where: Base-Base interactions energy: -414.791 where: short stacking energy: -165.243 Base-Backbone interact. energy: -1.523 local terms energy: -195.791870 where: bonds (distance) C4'-P energy: -33.749 bonds (distance) P-C4' energy: -47.882 flat angles C4'-P-C4' energy: -41.811 flat angles P-C4'-P energy: -28.367 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: 2 ===================================== Write number: 326 Temperature: 1.200000 Total energy: -447.473368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.473368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.473368 (E_RNA) where: Base-Base interactions energy: -285.902 where: short stacking energy: -138.272 Base-Backbone interact. energy: 0.294 local terms energy: -161.865044 where: bonds (distance) C4'-P energy: -34.337 bonds (distance) P-C4' energy: -36.785 flat angles C4'-P-C4' energy: -41.716 flat angles P-C4'-P energy: -24.733 tors. eta vs tors. theta energy: -24.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 326 Temperature: 1.250000 Total energy: -510.959471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.959471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.959471 (E_RNA) where: Base-Base interactions energy: -328.489 where: short stacking energy: -137.164 Base-Backbone interact. energy: -0.381 local terms energy: -182.089519 where: bonds (distance) C4'-P energy: -36.730 bonds (distance) P-C4' energy: -47.165 flat angles C4'-P-C4' energy: -38.799 flat angles P-C4'-P energy: -19.125 tors. eta vs tors. theta energy: -40.270 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: 9, replica: 1 ===================================== Write number: 326 Temperature: 1.300000 Total energy: -288.817240 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.817240 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.817240 (E_RNA) where: Base-Base interactions energy: -150.873 where: short stacking energy: -96.331 Base-Backbone interact. energy: -0.827 local terms energy: -137.117806 where: bonds (distance) C4'-P energy: -31.563 bonds (distance) P-C4' energy: -35.307 flat angles C4'-P-C4' energy: -40.768 flat angles P-C4'-P energy: -15.264 tors. eta vs tors. theta energy: -14.216 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: 5 ===================================== Write number: 326 Temperature: 1.350000 Total energy: -211.669121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.669121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.669121 (E_RNA) where: Base-Base interactions energy: -97.545 where: short stacking energy: -80.534 Base-Backbone interact. energy: -0.208 local terms energy: -113.916891 where: bonds (distance) C4'-P energy: -34.581 bonds (distance) P-C4' energy: -33.204 flat angles C4'-P-C4' energy: -32.183 flat angles P-C4'-P energy: -15.295 tors. eta vs tors. theta energy: 1.346 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: 8 ===================================== Write number: 327 Temperature: 0.900000 Total energy: -779.916718 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.916718 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.916718 (E_RNA) where: Base-Base interactions energy: -533.143 where: short stacking energy: -237.897 Base-Backbone interact. energy: -0.827 local terms energy: -245.946637 where: bonds (distance) C4'-P energy: -43.548 bonds (distance) P-C4' energy: -37.653 flat angles C4'-P-C4' energy: -48.838 flat angles P-C4'-P energy: -40.576 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: 3 ===================================== Write number: 327 Temperature: 0.950000 Total energy: -747.730259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.730259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.730259 (E_RNA) where: Base-Base interactions energy: -509.199 where: short stacking energy: -206.934 Base-Backbone interact. energy: -0.377 local terms energy: -238.154663 where: bonds (distance) C4'-P energy: -48.070 bonds (distance) P-C4' energy: -36.991 flat angles C4'-P-C4' energy: -51.294 flat angles P-C4'-P energy: -38.447 tors. eta vs tors. theta energy: -63.353 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: 3, replica: 9 ===================================== Write number: 327 Temperature: 1.000000 Total energy: -717.799781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.799781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.799781 (E_RNA) where: Base-Base interactions energy: -489.693 where: short stacking energy: -204.647 Base-Backbone interact. energy: 0.160 local terms energy: -228.266402 where: bonds (distance) C4'-P energy: -42.864 bonds (distance) P-C4' energy: -49.793 flat angles C4'-P-C4' energy: -47.726 flat angles P-C4'-P energy: -35.004 tors. eta vs tors. theta energy: -52.879 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: 10 ===================================== Write number: 327 Temperature: 1.050000 Total energy: -695.388307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.388307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.388307 (E_RNA) where: Base-Base interactions energy: -467.118 where: short stacking energy: -206.501 Base-Backbone interact. energy: -0.345 local terms energy: -227.925964 where: bonds (distance) C4'-P energy: -37.530 bonds (distance) P-C4' energy: -46.930 flat angles C4'-P-C4' energy: -48.401 flat angles P-C4'-P energy: -30.888 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: 6 ===================================== Write number: 327 Temperature: 1.100000 Total energy: -656.771763 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.771763 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.771763 (E_RNA) where: Base-Base interactions energy: -438.223 where: short stacking energy: -175.648 Base-Backbone interact. energy: -0.387 local terms energy: -218.162042 where: bonds (distance) C4'-P energy: -37.578 bonds (distance) P-C4' energy: -42.592 flat angles C4'-P-C4' energy: -50.915 flat angles P-C4'-P energy: -35.663 tors. eta vs tors. theta energy: -51.414 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: 4 ===================================== Write number: 327 Temperature: 1.150000 Total energy: -609.137179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.137179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.137179 (E_RNA) where: Base-Base interactions energy: -416.632 where: short stacking energy: -174.167 Base-Backbone interact. energy: -0.631 local terms energy: -191.874888 where: bonds (distance) C4'-P energy: -36.149 bonds (distance) P-C4' energy: -45.103 flat angles C4'-P-C4' energy: -42.140 flat angles P-C4'-P energy: -28.256 tors. eta vs tors. theta energy: -40.228 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: 2 ===================================== Write number: 327 Temperature: 1.200000 Total energy: -449.606810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -449.606810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -449.606810 (E_RNA) where: Base-Base interactions energy: -281.618 where: short stacking energy: -128.266 Base-Backbone interact. energy: 0.091 local terms energy: -168.079729 where: bonds (distance) C4'-P energy: -32.114 bonds (distance) P-C4' energy: -45.985 flat angles C4'-P-C4' energy: -45.501 flat angles P-C4'-P energy: -23.323 tors. eta vs tors. theta energy: -21.157 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 327 Temperature: 1.250000 Total energy: -496.524416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.524416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.524416 (E_RNA) where: Base-Base interactions energy: -303.617 where: short stacking energy: -158.035 Base-Backbone interact. energy: -0.152 local terms energy: -192.755416 where: bonds (distance) C4'-P energy: -40.426 bonds (distance) P-C4' energy: -38.437 flat angles C4'-P-C4' energy: -43.262 flat angles P-C4'-P energy: -26.212 tors. eta vs tors. theta energy: -44.419 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: 9, replica: 1 ===================================== Write number: 327 Temperature: 1.300000 Total energy: -308.981486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -308.981486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -308.981486 (E_RNA) where: Base-Base interactions energy: -153.803 where: short stacking energy: -102.509 Base-Backbone interact. energy: 1.104 local terms energy: -156.282907 where: bonds (distance) C4'-P energy: -48.894 bonds (distance) P-C4' energy: -34.776 flat angles C4'-P-C4' energy: -36.230 flat angles P-C4'-P energy: -24.178 tors. eta vs tors. theta energy: -12.205 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: 5 ===================================== Write number: 327 Temperature: 1.350000 Total energy: -199.073266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.073266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.073266 (E_RNA) where: Base-Base interactions energy: -69.152 where: short stacking energy: -64.046 Base-Backbone interact. energy: -0.465 local terms energy: -129.456582 where: bonds (distance) C4'-P energy: -34.366 bonds (distance) P-C4' energy: -34.732 flat angles C4'-P-C4' energy: -37.284 flat angles P-C4'-P energy: -16.275 tors. eta vs tors. theta energy: -6.800 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: 1, replica: 8 ===================================== Write number: 328 Temperature: 0.900000 Total energy: -782.753111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.753111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.753111 (E_RNA) where: Base-Base interactions energy: -531.624 where: short stacking energy: -233.294 Base-Backbone interact. energy: -0.005 local terms energy: -251.123892 where: bonds (distance) C4'-P energy: -43.445 bonds (distance) P-C4' energy: -50.421 flat angles C4'-P-C4' energy: -50.539 flat angles P-C4'-P energy: -39.704 tors. eta vs tors. theta energy: -67.015 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: 328 Temperature: 0.950000 Total energy: -752.430685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.430685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.430685 (E_RNA) where: Base-Base interactions energy: -516.443 where: short stacking energy: -217.772 Base-Backbone interact. energy: 0.561 local terms energy: -236.549137 where: bonds (distance) C4'-P energy: -47.050 bonds (distance) P-C4' energy: -44.680 flat angles C4'-P-C4' energy: -48.449 flat angles P-C4'-P energy: -35.125 tors. eta vs tors. theta energy: -61.245 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: 3, replica: 10 ===================================== Write number: 328 Temperature: 1.000000 Total energy: -700.876223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.876223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.876223 (E_RNA) where: Base-Base interactions energy: -472.907 where: short stacking energy: -206.560 Base-Backbone interact. energy: -0.755 local terms energy: -227.214464 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -43.288 flat angles C4'-P-C4' energy: -47.289 flat angles P-C4'-P energy: -31.260 tors. eta vs tors. theta energy: -57.578 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: 4, replica: 9 ===================================== Write number: 328 Temperature: 1.050000 Total energy: -689.330188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.330188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.330188 (E_RNA) where: Base-Base interactions energy: -478.354 where: short stacking energy: -202.819 Base-Backbone interact. energy: -1.583 local terms energy: -209.393634 where: bonds (distance) C4'-P energy: -43.897 bonds (distance) P-C4' energy: -38.872 flat angles C4'-P-C4' energy: -34.009 flat angles P-C4'-P energy: -37.203 tors. eta vs tors. theta energy: -55.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 328 Temperature: 1.100000 Total energy: -676.119349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.119349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.119349 (E_RNA) where: Base-Base interactions energy: -449.731 where: short stacking energy: -215.068 Base-Backbone interact. energy: -0.199 local terms energy: -226.189691 where: bonds (distance) C4'-P energy: -48.884 bonds (distance) P-C4' energy: -37.071 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -31.782 tors. eta vs tors. theta energy: -62.732 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 328 Temperature: 1.150000 Total energy: -636.457747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.457747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.457747 (E_RNA) where: Base-Base interactions energy: -405.693 where: short stacking energy: -182.666 Base-Backbone interact. energy: -2.264 local terms energy: -228.500382 where: bonds (distance) C4'-P energy: -48.872 bonds (distance) P-C4' energy: -44.036 flat angles C4'-P-C4' energy: -50.268 flat angles P-C4'-P energy: -31.519 tors. eta vs tors. theta energy: -53.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 328 Temperature: 1.200000 Total energy: -453.097379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -453.097379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -453.097379 (E_RNA) where: Base-Base interactions energy: -281.811 where: short stacking energy: -120.918 Base-Backbone interact. energy: -2.752 local terms energy: -168.534805 where: bonds (distance) C4'-P energy: -41.097 bonds (distance) P-C4' energy: -37.352 flat angles C4'-P-C4' energy: -47.089 flat angles P-C4'-P energy: -21.395 tors. eta vs tors. theta energy: -21.603 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: 8, replica: 7 ===================================== Write number: 328 Temperature: 1.250000 Total energy: -480.584450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.584450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.584450 (E_RNA) where: Base-Base interactions energy: -313.732 where: short stacking energy: -157.800 Base-Backbone interact. energy: -0.384 local terms energy: -166.468662 where: bonds (distance) C4'-P energy: -20.353 bonds (distance) P-C4' energy: -38.131 flat angles C4'-P-C4' energy: -37.020 flat angles P-C4'-P energy: -31.860 tors. eta vs tors. theta energy: -39.104 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 328 Temperature: 1.300000 Total energy: -278.252138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.252138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.252138 (E_RNA) where: Base-Base interactions energy: -132.942 where: short stacking energy: -86.848 Base-Backbone interact. energy: -0.620 local terms energy: -144.690964 where: bonds (distance) C4'-P energy: -47.072 bonds (distance) P-C4' energy: -42.099 flat angles C4'-P-C4' energy: -26.187 flat angles P-C4'-P energy: -23.340 tors. eta vs tors. theta energy: -5.993 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 328 Temperature: 1.350000 Total energy: -199.268578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.268578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.268578 (E_RNA) where: Base-Base interactions energy: -71.826 where: short stacking energy: -66.431 Base-Backbone interact. energy: 0.636 local terms energy: -128.078391 where: bonds (distance) C4'-P energy: -40.862 bonds (distance) P-C4' energy: -35.366 flat angles C4'-P-C4' energy: -27.973 flat angles P-C4'-P energy: -18.797 tors. eta vs tors. theta energy: -5.080 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: 8 ===================================== Write number: 329 Temperature: 0.900000 Total energy: -784.758765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.758765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.758765 (E_RNA) where: Base-Base interactions energy: -527.443 where: short stacking energy: -242.339 Base-Backbone interact. energy: -0.601 local terms energy: -256.714861 where: bonds (distance) C4'-P energy: -53.021 bonds (distance) P-C4' energy: -46.814 flat angles C4'-P-C4' energy: -51.230 flat angles P-C4'-P energy: -33.802 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: 3 ===================================== Write number: 329 Temperature: 0.950000 Total energy: -765.882980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.882980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.882980 (E_RNA) where: Base-Base interactions energy: -519.520 where: short stacking energy: -225.804 Base-Backbone interact. energy: -1.879 local terms energy: -244.483979 where: bonds (distance) C4'-P energy: -46.468 bonds (distance) P-C4' energy: -40.597 flat angles C4'-P-C4' energy: -51.416 flat angles P-C4'-P energy: -37.061 tors. eta vs tors. theta energy: -68.941 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: 10 ===================================== Write number: 329 Temperature: 1.000000 Total energy: -737.431579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.431579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.431579 (E_RNA) where: Base-Base interactions energy: -502.303 where: short stacking energy: -216.915 Base-Backbone interact. energy: -1.676 local terms energy: -233.452645 where: bonds (distance) C4'-P energy: -35.581 bonds (distance) P-C4' energy: -43.263 flat angles C4'-P-C4' energy: -56.682 flat angles P-C4'-P energy: -32.745 tors. eta vs tors. theta energy: -65.182 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: 4, replica: 6 ===================================== Write number: 329 Temperature: 1.050000 Total energy: -700.158460 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.158460 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.158460 (E_RNA) where: Base-Base interactions energy: -466.516 where: short stacking energy: -211.793 Base-Backbone interact. energy: -0.180 local terms energy: -233.462339 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -40.491 flat angles C4'-P-C4' energy: -49.424 flat angles P-C4'-P energy: -29.048 tors. eta vs tors. theta energy: -67.610 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: 9 ===================================== Write number: 329 Temperature: 1.100000 Total energy: -681.920463 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.920463 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.920463 (E_RNA) where: Base-Base interactions energy: -459.425 where: short stacking energy: -192.179 Base-Backbone interact. energy: -2.678 local terms energy: -219.817197 where: bonds (distance) C4'-P energy: -41.702 bonds (distance) P-C4' energy: -39.219 flat angles C4'-P-C4' energy: -52.624 flat angles P-C4'-P energy: -36.580 tors. eta vs tors. theta energy: -49.691 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: 6, replica: 4 ===================================== Write number: 329 Temperature: 1.150000 Total energy: -594.132920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.132920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.132920 (E_RNA) where: Base-Base interactions energy: -399.304 where: short stacking energy: -170.528 Base-Backbone interact. energy: -1.757 local terms energy: -193.071836 where: bonds (distance) C4'-P energy: -44.324 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -45.251 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -41.707 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: 7, replica: 2 ===================================== Write number: 329 Temperature: 1.200000 Total energy: -520.498490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.498490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.498490 (E_RNA) where: Base-Base interactions energy: -332.183 where: short stacking energy: -139.639 Base-Backbone interact. energy: -0.660 local terms energy: -187.654713 where: bonds (distance) C4'-P energy: -37.177 bonds (distance) P-C4' energy: -39.510 flat angles C4'-P-C4' energy: -45.959 flat angles P-C4'-P energy: -23.618 tors. eta vs tors. theta energy: -41.391 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: 8, replica: 7 ===================================== Write number: 329 Temperature: 1.250000 Total energy: -498.364887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.364887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.364887 (E_RNA) where: Base-Base interactions energy: -315.845 where: short stacking energy: -152.790 Base-Backbone interact. energy: -0.500 local terms energy: -182.020196 where: bonds (distance) C4'-P energy: -34.188 bonds (distance) P-C4' energy: -42.193 flat angles C4'-P-C4' energy: -44.907 flat angles P-C4'-P energy: -28.259 tors. eta vs tors. theta energy: -32.473 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: 1 ===================================== Write number: 329 Temperature: 1.300000 Total energy: -279.607447 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.607447 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.607447 (E_RNA) where: Base-Base interactions energy: -144.659 where: short stacking energy: -88.227 Base-Backbone interact. energy: -1.019 local terms energy: -133.930255 where: bonds (distance) C4'-P energy: -34.176 bonds (distance) P-C4' energy: -41.618 flat angles C4'-P-C4' energy: -37.292 flat angles P-C4'-P energy: -17.311 tors. eta vs tors. theta energy: -3.534 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 329 Temperature: 1.350000 Total energy: -207.446307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.446307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.446307 (E_RNA) where: Base-Base interactions energy: -83.435 where: short stacking energy: -68.346 Base-Backbone interact. energy: -0.631 local terms energy: -123.380223 where: bonds (distance) C4'-P energy: -35.567 bonds (distance) P-C4' energy: -33.546 flat angles C4'-P-C4' energy: -39.304 flat angles P-C4'-P energy: -19.336 tors. eta vs tors. theta energy: 4.373 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: 1, replica: 3 ===================================== Write number: 330 Temperature: 0.900000 Total energy: -798.469734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.469734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.469734 (E_RNA) where: Base-Base interactions energy: -544.970 where: short stacking energy: -235.900 Base-Backbone interact. energy: 0.250 local terms energy: -253.749059 where: bonds (distance) C4'-P energy: -43.741 bonds (distance) P-C4' energy: -47.549 flat angles C4'-P-C4' energy: -54.865 flat angles P-C4'-P energy: -37.684 tors. eta vs tors. theta energy: -69.911 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: 2, replica: 8 ===================================== Write number: 330 Temperature: 0.950000 Total energy: -769.513398 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.513398 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.513398 (E_RNA) where: Base-Base interactions energy: -521.206 where: short stacking energy: -233.567 Base-Backbone interact. energy: -0.389 local terms energy: -247.917859 where: bonds (distance) C4'-P energy: -41.149 bonds (distance) P-C4' energy: -43.883 flat angles C4'-P-C4' energy: -56.846 flat angles P-C4'-P energy: -40.323 tors. eta vs tors. theta energy: -65.717 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: 3, replica: 10 ===================================== Write number: 330 Temperature: 1.000000 Total energy: -742.546051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.546051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.546051 (E_RNA) where: Base-Base interactions energy: -506.525 where: short stacking energy: -208.967 Base-Backbone interact. energy: 0.374 local terms energy: -236.395582 where: bonds (distance) C4'-P energy: -51.253 bonds (distance) P-C4' energy: -39.647 flat angles C4'-P-C4' energy: -47.890 flat angles P-C4'-P energy: -30.112 tors. eta vs tors. theta energy: -67.495 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: 6 ===================================== Write number: 330 Temperature: 1.050000 Total energy: -706.204915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.204915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.204915 (E_RNA) where: Base-Base interactions energy: -469.118 where: short stacking energy: -203.301 Base-Backbone interact. energy: 0.031 local terms energy: -237.117732 where: bonds (distance) C4'-P energy: -35.222 bonds (distance) P-C4' energy: -46.982 flat angles C4'-P-C4' energy: -53.523 flat angles P-C4'-P energy: -36.801 tors. eta vs tors. theta energy: -64.590 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 330 Temperature: 1.100000 Total energy: -677.516951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.516951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.516951 (E_RNA) where: Base-Base interactions energy: -462.784 where: short stacking energy: -190.956 Base-Backbone interact. energy: -1.697 local terms energy: -213.035755 where: bonds (distance) C4'-P energy: -42.046 bonds (distance) P-C4' energy: -43.980 flat angles C4'-P-C4' energy: -44.028 flat angles P-C4'-P energy: -30.505 tors. eta vs tors. theta energy: -52.476 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: 6, replica: 4 ===================================== Write number: 330 Temperature: 1.150000 Total energy: -557.964688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.964688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.964688 (E_RNA) where: Base-Base interactions energy: -372.258 where: short stacking energy: -155.968 Base-Backbone interact. energy: -0.445 local terms energy: -185.261952 where: bonds (distance) C4'-P energy: -35.262 bonds (distance) P-C4' energy: -41.983 flat angles C4'-P-C4' energy: -45.362 flat angles P-C4'-P energy: -29.436 tors. eta vs tors. theta energy: -33.219 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: 7, replica: 7 ===================================== Write number: 330 Temperature: 1.200000 Total energy: -507.015379 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.015379 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.015379 (E_RNA) where: Base-Base interactions energy: -319.014 where: short stacking energy: -156.766 Base-Backbone interact. energy: -0.884 local terms energy: -187.117254 where: bonds (distance) C4'-P energy: -33.022 bonds (distance) P-C4' energy: -38.224 flat angles C4'-P-C4' energy: -42.885 flat angles P-C4'-P energy: -26.763 tors. eta vs tors. theta energy: -46.224 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: 2 ===================================== Write number: 330 Temperature: 1.250000 Total energy: -438.452049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -438.452049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -438.452049 (E_RNA) where: Base-Base interactions energy: -279.490 where: short stacking energy: -117.641 Base-Backbone interact. energy: 0.477 local terms energy: -159.438850 where: bonds (distance) C4'-P energy: -39.499 bonds (distance) P-C4' energy: -31.759 flat angles C4'-P-C4' energy: -36.717 flat angles P-C4'-P energy: -32.596 tors. eta vs tors. theta energy: -18.868 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 330 Temperature: 1.300000 Total energy: -277.081699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.081699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.081699 (E_RNA) where: Base-Base interactions energy: -139.358 where: short stacking energy: -92.973 Base-Backbone interact. energy: -0.002 local terms energy: -137.721122 where: bonds (distance) C4'-P energy: -32.159 bonds (distance) P-C4' energy: -35.350 flat angles C4'-P-C4' energy: -45.799 flat angles P-C4'-P energy: -25.154 tors. eta vs tors. theta energy: 0.741 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: 10, replica: 5 ===================================== Write number: 330 Temperature: 1.350000 Total energy: -202.487081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.487081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.487081 (E_RNA) where: Base-Base interactions energy: -82.747 where: short stacking energy: -57.874 Base-Backbone interact. energy: 0.601 local terms energy: -120.341720 where: bonds (distance) C4'-P energy: -38.814 bonds (distance) P-C4' energy: -34.995 flat angles C4'-P-C4' energy: -29.440 flat angles P-C4'-P energy: -18.739 tors. eta vs tors. theta energy: 1.646 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 331 Temperature: 0.900000 Total energy: -768.031489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.031489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.031489 (E_RNA) where: Base-Base interactions energy: -527.497 where: short stacking energy: -230.960 Base-Backbone interact. energy: -1.041 local terms energy: -239.494173 where: bonds (distance) C4'-P energy: -38.745 bonds (distance) P-C4' energy: -44.358 flat angles C4'-P-C4' energy: -50.106 flat angles P-C4'-P energy: -36.103 tors. eta vs tors. theta energy: -70.181 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 331 Temperature: 0.950000 Total energy: -770.174192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.174192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.174192 (E_RNA) where: Base-Base interactions energy: -528.133 where: short stacking energy: -236.281 Base-Backbone interact. energy: 1.704 local terms energy: -243.745690 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -44.058 flat angles C4'-P-C4' energy: -46.751 flat angles P-C4'-P energy: -36.323 tors. eta vs tors. theta energy: -73.556 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: 10 ===================================== Write number: 331 Temperature: 1.000000 Total energy: -705.621097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.621097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.621097 (E_RNA) where: Base-Base interactions energy: -494.358 where: short stacking energy: -205.035 Base-Backbone interact. energy: -0.111 local terms energy: -211.152840 where: bonds (distance) C4'-P energy: -30.199 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -47.518 flat angles P-C4'-P energy: -31.077 tors. eta vs tors. theta energy: -58.843 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: 6 ===================================== Write number: 331 Temperature: 1.050000 Total energy: -698.900657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.900657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.900657 (E_RNA) where: Base-Base interactions energy: -481.636 where: short stacking energy: -207.122 Base-Backbone interact. energy: -0.937 local terms energy: -216.327721 where: bonds (distance) C4'-P energy: -44.422 bonds (distance) P-C4' energy: -45.080 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -25.819 tors. eta vs tors. theta energy: -56.410 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: 5, replica: 9 ===================================== Write number: 331 Temperature: 1.100000 Total energy: -659.256632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.256632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.256632 (E_RNA) where: Base-Base interactions energy: -446.072 where: short stacking energy: -191.108 Base-Backbone interact. energy: -1.746 local terms energy: -211.438282 where: bonds (distance) C4'-P energy: -43.305 bonds (distance) P-C4' energy: -44.924 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -29.276 tors. eta vs tors. theta energy: -50.075 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: 331 Temperature: 1.150000 Total energy: -542.415496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.415496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.415496 (E_RNA) where: Base-Base interactions energy: -365.252 where: short stacking energy: -170.174 Base-Backbone interact. energy: 0.321 local terms energy: -177.484714 where: bonds (distance) C4'-P energy: -27.483 bonds (distance) P-C4' energy: -26.445 flat angles C4'-P-C4' energy: -42.301 flat angles P-C4'-P energy: -28.746 tors. eta vs tors. theta energy: -52.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 331 Temperature: 1.200000 Total energy: -532.207652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.207652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.207652 (E_RNA) where: Base-Base interactions energy: -343.595 where: short stacking energy: -144.880 Base-Backbone interact. energy: -1.290 local terms energy: -187.322540 where: bonds (distance) C4'-P energy: -42.290 bonds (distance) P-C4' energy: -41.895 flat angles C4'-P-C4' energy: -43.180 flat angles P-C4'-P energy: -25.064 tors. eta vs tors. theta energy: -34.894 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 331 Temperature: 1.250000 Total energy: -445.070589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -445.070589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -445.070589 (E_RNA) where: Base-Base interactions energy: -285.590 where: short stacking energy: -135.994 Base-Backbone interact. energy: -2.190 local terms energy: -157.290505 where: bonds (distance) C4'-P energy: -30.600 bonds (distance) P-C4' energy: -28.508 flat angles C4'-P-C4' energy: -41.889 flat angles P-C4'-P energy: -30.301 tors. eta vs tors. theta energy: -25.992 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: 9, replica: 1 ===================================== Write number: 331 Temperature: 1.300000 Total energy: -309.384403 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -309.384403 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -309.384403 (E_RNA) where: Base-Base interactions energy: -161.609 where: short stacking energy: -90.590 Base-Backbone interact. energy: -1.584 local terms energy: -146.191691 where: bonds (distance) C4'-P energy: -33.907 bonds (distance) P-C4' energy: -36.452 flat angles C4'-P-C4' energy: -35.878 flat angles P-C4'-P energy: -26.023 tors. eta vs tors. theta energy: -13.932 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: 10, replica: 5 ===================================== Write number: 331 Temperature: 1.350000 Total energy: -196.263613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.263613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.263613 (E_RNA) where: Base-Base interactions energy: -71.328 where: short stacking energy: -55.836 Base-Backbone interact. energy: 0.054 local terms energy: -124.989424 where: bonds (distance) C4'-P energy: -30.283 bonds (distance) P-C4' energy: -36.596 flat angles C4'-P-C4' energy: -41.084 flat angles P-C4'-P energy: -22.567 tors. eta vs tors. theta energy: 5.541 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: 1, replica: 3 ===================================== Write number: 332 Temperature: 0.900000 Total energy: -771.393513 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.393513 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.393513 (E_RNA) where: Base-Base interactions energy: -532.035 where: short stacking energy: -219.205 Base-Backbone interact. energy: -0.876 local terms energy: -238.482781 where: bonds (distance) C4'-P energy: -45.417 bonds (distance) P-C4' energy: -48.306 flat angles C4'-P-C4' energy: -50.730 flat angles P-C4'-P energy: -28.852 tors. eta vs tors. theta energy: -65.178 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: 8 ===================================== Write number: 332 Temperature: 0.950000 Total energy: -744.688598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.688598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.688598 (E_RNA) where: Base-Base interactions energy: -498.166 where: short stacking energy: -218.839 Base-Backbone interact. energy: -0.856 local terms energy: -245.665822 where: bonds (distance) C4'-P energy: -46.158 bonds (distance) P-C4' energy: -41.860 flat angles C4'-P-C4' energy: -50.596 flat angles P-C4'-P energy: -39.396 tors. eta vs tors. theta energy: -67.656 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: 10 ===================================== Write number: 332 Temperature: 1.000000 Total energy: -730.145222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.145222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.145222 (E_RNA) where: Base-Base interactions energy: -494.196 where: short stacking energy: -210.720 Base-Backbone interact. energy: -1.236 local terms energy: -234.712977 where: bonds (distance) C4'-P energy: -48.607 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -32.069 tors. eta vs tors. theta energy: -63.475 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: 4, replica: 6 ===================================== Write number: 332 Temperature: 1.050000 Total energy: -710.796420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.796420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.796420 (E_RNA) where: Base-Base interactions energy: -482.711 where: short stacking energy: -209.641 Base-Backbone interact. energy: -0.775 local terms energy: -227.310129 where: bonds (distance) C4'-P energy: -41.734 bonds (distance) P-C4' energy: -45.764 flat angles C4'-P-C4' energy: -50.452 flat angles P-C4'-P energy: -31.441 tors. eta vs tors. theta energy: -57.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 332 Temperature: 1.100000 Total energy: -658.647632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.647632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.647632 (E_RNA) where: Base-Base interactions energy: -445.198 where: short stacking energy: -186.970 Base-Backbone interact. energy: -1.480 local terms energy: -211.969855 where: bonds (distance) C4'-P energy: -43.432 bonds (distance) P-C4' energy: -46.272 flat angles C4'-P-C4' energy: -47.049 flat angles P-C4'-P energy: -25.213 tors. eta vs tors. theta energy: -50.004 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: 7 ===================================== Write number: 332 Temperature: 1.150000 Total energy: -515.955023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.955023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.955023 (E_RNA) where: Base-Base interactions energy: -318.668 where: short stacking energy: -150.104 Base-Backbone interact. energy: -0.140 local terms energy: -197.146848 where: bonds (distance) C4'-P energy: -34.119 bonds (distance) P-C4' energy: -45.160 flat angles C4'-P-C4' energy: -43.283 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -42.531 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: 7, replica: 4 ===================================== Write number: 332 Temperature: 1.200000 Total energy: -541.841774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -541.841774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -541.841774 (E_RNA) where: Base-Base interactions energy: -343.872 where: short stacking energy: -154.017 Base-Backbone interact. energy: -1.951 local terms energy: -196.019234 where: bonds (distance) C4'-P energy: -41.260 bonds (distance) P-C4' energy: -38.918 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -27.295 tors. eta vs tors. theta energy: -40.014 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: 2 ===================================== Write number: 332 Temperature: 1.250000 Total energy: -429.917816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -429.917816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -429.917816 (E_RNA) where: Base-Base interactions energy: -281.119 where: short stacking energy: -117.832 Base-Backbone interact. energy: 0.826 local terms energy: -149.624992 where: bonds (distance) C4'-P energy: -35.148 bonds (distance) P-C4' energy: -41.924 flat angles C4'-P-C4' energy: -30.061 flat angles P-C4'-P energy: -24.850 tors. eta vs tors. theta energy: -17.642 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: 9, replica: 1 ===================================== Write number: 332 Temperature: 1.300000 Total energy: -290.924572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.924572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.924572 (E_RNA) where: Base-Base interactions energy: -150.758 where: short stacking energy: -83.228 Base-Backbone interact. energy: -0.243 local terms energy: -139.923861 where: bonds (distance) C4'-P energy: -37.020 bonds (distance) P-C4' energy: -40.707 flat angles C4'-P-C4' energy: -34.290 flat angles P-C4'-P energy: -19.540 tors. eta vs tors. theta energy: -8.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 332 Temperature: 1.350000 Total energy: -187.577717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.577717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.577717 (E_RNA) where: Base-Base interactions energy: -54.084 where: short stacking energy: -46.657 Base-Backbone interact. energy: 0.514 local terms energy: -134.007671 where: bonds (distance) C4'-P energy: -34.192 bonds (distance) P-C4' energy: -35.769 flat angles C4'-P-C4' energy: -33.291 flat angles P-C4'-P energy: -30.912 tors. eta vs tors. theta energy: 0.157 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: 3 ===================================== Write number: 333 Temperature: 0.900000 Total energy: -761.571948 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.571948 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.571948 (E_RNA) where: Base-Base interactions energy: -518.175 where: short stacking energy: -215.510 Base-Backbone interact. energy: 0.111 local terms energy: -243.507854 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -42.130 flat angles C4'-P-C4' energy: -53.869 flat angles P-C4'-P energy: -33.185 tors. eta vs tors. theta energy: -67.043 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: 10 ===================================== Write number: 333 Temperature: 0.950000 Total energy: -752.184621 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.184621 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.184621 (E_RNA) where: Base-Base interactions energy: -521.948 where: short stacking energy: -228.378 Base-Backbone interact. energy: -1.062 local terms energy: -229.173856 where: bonds (distance) C4'-P energy: -39.772 bonds (distance) P-C4' energy: -48.284 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -26.502 tors. eta vs tors. theta energy: -69.068 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: 8 ===================================== Write number: 333 Temperature: 1.000000 Total energy: -734.307551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.307551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.307551 (E_RNA) where: Base-Base interactions energy: -499.134 where: short stacking energy: -215.136 Base-Backbone interact. energy: -0.402 local terms energy: -234.770817 where: bonds (distance) C4'-P energy: -46.496 bonds (distance) P-C4' energy: -44.584 flat angles C4'-P-C4' energy: -43.452 flat angles P-C4'-P energy: -38.271 tors. eta vs tors. theta energy: -61.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 333 Temperature: 1.050000 Total energy: -666.905594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.905594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.905594 (E_RNA) where: Base-Base interactions energy: -462.377 where: short stacking energy: -192.174 Base-Backbone interact. energy: -0.793 local terms energy: -203.735796 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -38.210 flat angles C4'-P-C4' energy: -46.763 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -51.496 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: 5, replica: 6 ===================================== Write number: 333 Temperature: 1.100000 Total energy: -679.574558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.574558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.574558 (E_RNA) where: Base-Base interactions energy: -466.710 where: short stacking energy: -205.066 Base-Backbone interact. energy: 0.842 local terms energy: -213.707140 where: bonds (distance) C4'-P energy: -36.236 bonds (distance) P-C4' energy: -39.085 flat angles C4'-P-C4' energy: -50.768 flat angles P-C4'-P energy: -27.993 tors. eta vs tors. theta energy: -59.624 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: 6, replica: 4 ===================================== Write number: 333 Temperature: 1.150000 Total energy: -585.601163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -585.601163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -585.601163 (E_RNA) where: Base-Base interactions energy: -389.619 where: short stacking energy: -173.956 Base-Backbone interact. energy: -0.851 local terms energy: -195.131701 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -44.780 flat angles C4'-P-C4' energy: -37.295 flat angles P-C4'-P energy: -34.025 tors. eta vs tors. theta energy: -36.367 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: 7, replica: 7 ===================================== Write number: 333 Temperature: 1.200000 Total energy: -535.229182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.229182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.229182 (E_RNA) where: Base-Base interactions energy: -351.824 where: short stacking energy: -175.896 Base-Backbone interact. energy: -0.730 local terms energy: -182.675513 where: bonds (distance) C4'-P energy: -25.934 bonds (distance) P-C4' energy: -47.054 flat angles C4'-P-C4' energy: -37.686 flat angles P-C4'-P energy: -22.786 tors. eta vs tors. theta energy: -49.216 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: 8, replica: 2 ===================================== Write number: 333 Temperature: 1.250000 Total energy: -457.140564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.140564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.140564 (E_RNA) where: Base-Base interactions energy: -297.714 where: short stacking energy: -130.001 Base-Backbone interact. energy: -0.372 local terms energy: -159.054859 where: bonds (distance) C4'-P energy: -33.519 bonds (distance) P-C4' energy: -41.212 flat angles C4'-P-C4' energy: -49.222 flat angles P-C4'-P energy: -20.289 tors. eta vs tors. theta energy: -14.813 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 333 Temperature: 1.300000 Total energy: -301.633198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.633198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.633198 (E_RNA) where: Base-Base interactions energy: -167.077 where: short stacking energy: -91.693 Base-Backbone interact. energy: -0.139 local terms energy: -134.417960 where: bonds (distance) C4'-P energy: -30.072 bonds (distance) P-C4' energy: -41.548 flat angles C4'-P-C4' energy: -35.210 flat angles P-C4'-P energy: -18.743 tors. eta vs tors. theta energy: -8.845 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: 5 ===================================== Write number: 333 Temperature: 1.350000 Total energy: -208.926815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.926815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.926815 (E_RNA) where: Base-Base interactions energy: -63.909 where: short stacking energy: -54.894 Base-Backbone interact. energy: 0.595 local terms energy: -145.612731 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -40.575 flat angles C4'-P-C4' energy: -40.369 flat angles P-C4'-P energy: -29.025 tors. eta vs tors. theta energy: -2.594 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: 10 ===================================== Write number: 334 Temperature: 0.900000 Total energy: -779.007685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.007685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.007685 (E_RNA) where: Base-Base interactions energy: -544.603 where: short stacking energy: -230.694 Base-Backbone interact. energy: -1.105 local terms energy: -233.300154 where: bonds (distance) C4'-P energy: -44.496 bonds (distance) P-C4' energy: -46.091 flat angles C4'-P-C4' energy: -42.201 flat angles P-C4'-P energy: -33.650 tors. eta vs tors. theta energy: -66.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 334 Temperature: 0.950000 Total energy: -769.866816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.866816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.866816 (E_RNA) where: Base-Base interactions energy: -545.549 where: short stacking energy: -232.426 Base-Backbone interact. energy: -1.183 local terms energy: -223.134583 where: bonds (distance) C4'-P energy: -35.062 bonds (distance) P-C4' energy: -30.756 flat angles C4'-P-C4' energy: -52.213 flat angles P-C4'-P energy: -36.084 tors. eta vs tors. theta energy: -69.019 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: 3, replica: 8 ===================================== Write number: 334 Temperature: 1.000000 Total energy: -741.700196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.700196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.700196 (E_RNA) where: Base-Base interactions energy: -504.850 where: short stacking energy: -223.296 Base-Backbone interact. energy: -0.164 local terms energy: -236.686933 where: bonds (distance) C4'-P energy: -49.269 bonds (distance) P-C4' energy: -44.992 flat angles C4'-P-C4' energy: -47.204 flat angles P-C4'-P energy: -26.964 tors. eta vs tors. theta energy: -68.258 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 334 Temperature: 1.050000 Total energy: -688.734399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.734399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.734399 (E_RNA) where: Base-Base interactions energy: -485.051 where: short stacking energy: -200.576 Base-Backbone interact. energy: 0.157 local terms energy: -203.840264 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -41.380 flat angles C4'-P-C4' energy: -45.080 flat angles P-C4'-P energy: -30.520 tors. eta vs tors. theta energy: -49.790 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: 5, replica: 6 ===================================== Write number: 334 Temperature: 1.100000 Total energy: -701.490607 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.490607 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.490607 (E_RNA) where: Base-Base interactions energy: -475.148 where: short stacking energy: -205.481 Base-Backbone interact. energy: -0.617 local terms energy: -225.725756 where: bonds (distance) C4'-P energy: -47.244 bonds (distance) P-C4' energy: -41.569 flat angles C4'-P-C4' energy: -51.321 flat angles P-C4'-P energy: -21.357 tors. eta vs tors. theta energy: -64.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 334 Temperature: 1.150000 Total energy: -575.369495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.369495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.369495 (E_RNA) where: Base-Base interactions energy: -382.135 where: short stacking energy: -183.871 Base-Backbone interact. energy: -0.768 local terms energy: -192.465512 where: bonds (distance) C4'-P energy: -32.077 bonds (distance) P-C4' energy: -34.182 flat angles C4'-P-C4' energy: -47.363 flat angles P-C4'-P energy: -27.956 tors. eta vs tors. theta energy: -50.888 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: 7, replica: 2 ===================================== Write number: 334 Temperature: 1.200000 Total energy: -471.629345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.629345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.629345 (E_RNA) where: Base-Base interactions energy: -301.426 where: short stacking energy: -127.780 Base-Backbone interact. energy: -0.780 local terms energy: -169.423373 where: bonds (distance) C4'-P energy: -40.301 bonds (distance) P-C4' energy: -33.140 flat angles C4'-P-C4' energy: -32.269 flat angles P-C4'-P energy: -31.566 tors. eta vs tors. theta energy: -32.147 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: 7 ===================================== Write number: 334 Temperature: 1.250000 Total energy: -501.228352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.228352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.228352 (E_RNA) where: Base-Base interactions energy: -325.118 where: short stacking energy: -160.098 Base-Backbone interact. energy: -0.360 local terms energy: -175.750274 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -41.422 flat angles P-C4'-P energy: -16.178 tors. eta vs tors. theta energy: -37.083 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: 334 Temperature: 1.300000 Total energy: -222.321002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.321002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.321002 (E_RNA) where: Base-Base interactions energy: -84.332 where: short stacking energy: -83.522 Base-Backbone interact. energy: -0.409 local terms energy: -137.579536 where: bonds (distance) C4'-P energy: -33.254 bonds (distance) P-C4' energy: -35.959 flat angles C4'-P-C4' energy: -37.558 flat angles P-C4'-P energy: -23.292 tors. eta vs tors. theta energy: -7.516 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: 334 Temperature: 1.350000 Total energy: -269.625728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.625728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.625728 (E_RNA) where: Base-Base interactions energy: -141.493 where: short stacking energy: -71.889 Base-Backbone interact. energy: -1.261 local terms energy: -126.872274 where: bonds (distance) C4'-P energy: -35.719 bonds (distance) P-C4' energy: -38.095 flat angles C4'-P-C4' energy: -36.080 flat angles P-C4'-P energy: -13.554 tors. eta vs tors. theta energy: -3.425 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: 10 ===================================== Write number: 335 Temperature: 0.900000 Total energy: -763.095161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.095161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.095161 (E_RNA) where: Base-Base interactions energy: -529.783 where: short stacking energy: -216.018 Base-Backbone interact. energy: -0.728 local terms energy: -232.584200 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -41.898 flat angles C4'-P-C4' energy: -49.348 flat angles P-C4'-P energy: -33.172 tors. eta vs tors. theta energy: -69.499 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: 2, replica: 8 ===================================== Write number: 335 Temperature: 0.950000 Total energy: -758.828626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.828626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.828626 (E_RNA) where: Base-Base interactions energy: -507.967 where: short stacking energy: -234.111 Base-Backbone interact. energy: -0.248 local terms energy: -250.613561 where: bonds (distance) C4'-P energy: -48.028 bonds (distance) P-C4' energy: -46.829 flat angles C4'-P-C4' energy: -53.813 flat angles P-C4'-P energy: -34.071 tors. eta vs tors. theta energy: -67.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 335 Temperature: 1.000000 Total energy: -750.987350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.987350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.987350 (E_RNA) where: Base-Base interactions energy: -524.360 where: short stacking energy: -223.784 Base-Backbone interact. energy: -1.186 local terms energy: -225.441610 where: bonds (distance) C4'-P energy: -43.195 bonds (distance) P-C4' energy: -33.944 flat angles C4'-P-C4' energy: -42.015 flat angles P-C4'-P energy: -32.843 tors. eta vs tors. theta energy: -73.445 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: 6 ===================================== Write number: 335 Temperature: 1.050000 Total energy: -708.490483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.490483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.490483 (E_RNA) where: Base-Base interactions energy: -479.141 where: short stacking energy: -217.179 Base-Backbone interact. energy: 0.569 local terms energy: -229.919086 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -50.208 flat angles C4'-P-C4' energy: -51.288 flat angles P-C4'-P energy: -23.100 tors. eta vs tors. theta energy: -63.730 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 335 Temperature: 1.100000 Total energy: -682.252787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -682.252787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -682.252787 (E_RNA) where: Base-Base interactions energy: -468.692 where: short stacking energy: -197.398 Base-Backbone interact. energy: -2.092 local terms energy: -211.468924 where: bonds (distance) C4'-P energy: -46.084 bonds (distance) P-C4' energy: -35.249 flat angles C4'-P-C4' energy: -44.123 flat angles P-C4'-P energy: -30.240 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: 335 Temperature: 1.150000 Total energy: -570.580594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.580594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.580594 (E_RNA) where: Base-Base interactions energy: -374.573 where: short stacking energy: -179.639 Base-Backbone interact. energy: -0.431 local terms energy: -195.576126 where: bonds (distance) C4'-P energy: -46.823 bonds (distance) P-C4' energy: -38.886 flat angles C4'-P-C4' energy: -26.886 flat angles P-C4'-P energy: -28.909 tors. eta vs tors. theta energy: -54.073 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: 2 ===================================== Write number: 335 Temperature: 1.200000 Total energy: -489.079980 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.079980 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.079980 (E_RNA) where: Base-Base interactions energy: -321.117 where: short stacking energy: -143.354 Base-Backbone interact. energy: 1.980 local terms energy: -169.943219 where: bonds (distance) C4'-P energy: -38.547 bonds (distance) P-C4' energy: -44.142 flat angles C4'-P-C4' energy: -39.131 flat angles P-C4'-P energy: -11.398 tors. eta vs tors. theta energy: -36.724 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: 8, replica: 7 ===================================== Write number: 335 Temperature: 1.250000 Total energy: -481.115338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.115338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.115338 (E_RNA) where: Base-Base interactions energy: -314.827 where: short stacking energy: -144.876 Base-Backbone interact. energy: -0.549 local terms energy: -165.739343 where: bonds (distance) C4'-P energy: -41.337 bonds (distance) P-C4' energy: -38.709 flat angles C4'-P-C4' energy: -30.100 flat angles P-C4'-P energy: -22.367 tors. eta vs tors. theta energy: -33.227 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: 5 ===================================== Write number: 335 Temperature: 1.300000 Total energy: -222.117387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.117387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.117387 (E_RNA) where: Base-Base interactions energy: -72.028 where: short stacking energy: -64.826 Base-Backbone interact. energy: -2.362 local terms energy: -147.726948 where: bonds (distance) C4'-P energy: -42.747 bonds (distance) P-C4' energy: -44.387 flat angles C4'-P-C4' energy: -36.338 flat angles P-C4'-P energy: -25.173 tors. eta vs tors. theta energy: 0.918 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 335 Temperature: 1.350000 Total energy: -259.594377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -259.594377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -259.594377 (E_RNA) where: Base-Base interactions energy: -127.198 where: short stacking energy: -74.848 Base-Backbone interact. energy: -0.448 local terms energy: -131.947907 where: bonds (distance) C4'-P energy: -37.724 bonds (distance) P-C4' energy: -41.334 flat angles C4'-P-C4' energy: -25.753 flat angles P-C4'-P energy: -27.040 tors. eta vs tors. theta energy: -0.096 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: 1, replica: 8 ===================================== Write number: 336 Temperature: 0.900000 Total energy: -754.089743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.089743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.089743 (E_RNA) where: Base-Base interactions energy: -520.697 where: short stacking energy: -224.291 Base-Backbone interact. energy: 1.295 local terms energy: -234.687695 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -48.512 flat angles P-C4'-P energy: -33.810 tors. eta vs tors. theta energy: -63.386 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: 2, replica: 10 ===================================== Write number: 336 Temperature: 0.950000 Total energy: -731.384376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.384376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.384376 (E_RNA) where: Base-Base interactions energy: -496.488 where: short stacking energy: -218.711 Base-Backbone interact. energy: -0.158 local terms energy: -234.737770 where: bonds (distance) C4'-P energy: -39.599 bonds (distance) P-C4' energy: -47.257 flat angles C4'-P-C4' energy: -48.980 flat angles P-C4'-P energy: -35.767 tors. eta vs tors. theta energy: -63.134 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: 3 ===================================== Write number: 336 Temperature: 1.000000 Total energy: -746.917563 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.917563 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.917563 (E_RNA) where: Base-Base interactions energy: -511.306 where: short stacking energy: -203.875 Base-Backbone interact. energy: 0.693 local terms energy: -236.304655 where: bonds (distance) C4'-P energy: -46.831 bonds (distance) P-C4' energy: -44.700 flat angles C4'-P-C4' energy: -50.811 flat angles P-C4'-P energy: -32.330 tors. eta vs tors. theta energy: -61.631 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: 6 ===================================== Write number: 336 Temperature: 1.050000 Total energy: -717.212119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.212119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.212119 (E_RNA) where: Base-Base interactions energy: -479.289 where: short stacking energy: -217.023 Base-Backbone interact. energy: -0.214 local terms energy: -237.708430 where: bonds (distance) C4'-P energy: -37.390 bonds (distance) P-C4' energy: -48.334 flat angles C4'-P-C4' energy: -51.374 flat angles P-C4'-P energy: -32.024 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: 5, replica: 9 ===================================== Write number: 336 Temperature: 1.100000 Total energy: -671.897405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.897405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.897405 (E_RNA) where: Base-Base interactions energy: -446.584 where: short stacking energy: -196.975 Base-Backbone interact. energy: -0.401 local terms energy: -224.912414 where: bonds (distance) C4'-P energy: -49.988 bonds (distance) P-C4' energy: -51.950 flat angles C4'-P-C4' energy: -41.719 flat angles P-C4'-P energy: -25.890 tors. eta vs tors. theta energy: -55.365 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: 336 Temperature: 1.150000 Total energy: -605.215140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.215140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.215140 (E_RNA) where: Base-Base interactions energy: -399.041 where: short stacking energy: -192.434 Base-Backbone interact. energy: -0.431 local terms energy: -205.743143 where: bonds (distance) C4'-P energy: -39.317 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -40.824 flat angles P-C4'-P energy: -33.809 tors. eta vs tors. theta energy: -52.040 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: 7 ===================================== Write number: 336 Temperature: 1.200000 Total energy: -485.090100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.090100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.090100 (E_RNA) where: Base-Base interactions energy: -320.343 where: short stacking energy: -144.781 Base-Backbone interact. energy: 0.466 local terms energy: -165.213469 where: bonds (distance) C4'-P energy: -32.491 bonds (distance) P-C4' energy: -37.447 flat angles C4'-P-C4' energy: -40.988 flat angles P-C4'-P energy: -17.053 tors. eta vs tors. theta energy: -37.235 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: 8, replica: 2 ===================================== Write number: 336 Temperature: 1.250000 Total energy: -463.517836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.517836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.517836 (E_RNA) where: Base-Base interactions energy: -288.696 where: short stacking energy: -133.866 Base-Backbone interact. energy: -0.486 local terms energy: -174.335852 where: bonds (distance) C4'-P energy: -30.656 bonds (distance) P-C4' energy: -40.065 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -26.437 tors. eta vs tors. theta energy: -28.731 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: 9, replica: 1 ===================================== Write number: 336 Temperature: 1.300000 Total energy: -282.777550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.777550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.777550 (E_RNA) where: Base-Base interactions energy: -140.916 where: short stacking energy: -96.136 Base-Backbone interact. energy: 0.266 local terms energy: -142.127334 where: bonds (distance) C4'-P energy: -35.662 bonds (distance) P-C4' energy: -41.140 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -17.625 tors. eta vs tors. theta energy: -6.769 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: 10, replica: 5 ===================================== Write number: 336 Temperature: 1.350000 Total energy: -207.177026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.177026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.177026 (E_RNA) where: Base-Base interactions energy: -74.938 where: short stacking energy: -65.712 Base-Backbone interact. energy: 2.289 local terms energy: -134.528260 where: bonds (distance) C4'-P energy: -26.850 bonds (distance) P-C4' energy: -39.077 flat angles C4'-P-C4' energy: -40.716 flat angles P-C4'-P energy: -23.363 tors. eta vs tors. theta energy: -4.523 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 337 Temperature: 0.900000 Total energy: -757.341353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.341353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.341353 (E_RNA) where: Base-Base interactions energy: -513.134 where: short stacking energy: -236.691 Base-Backbone interact. energy: -0.413 local terms energy: -243.794709 where: bonds (distance) C4'-P energy: -48.418 bonds (distance) P-C4' energy: -47.174 flat angles C4'-P-C4' energy: -44.861 flat angles P-C4'-P energy: -34.285 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: 2, replica: 3 ===================================== Write number: 337 Temperature: 0.950000 Total energy: -761.787014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.787014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.787014 (E_RNA) where: Base-Base interactions energy: -515.084 where: short stacking energy: -233.303 Base-Backbone interact. energy: -0.430 local terms energy: -246.273211 where: bonds (distance) C4'-P energy: -43.011 bonds (distance) P-C4' energy: -51.459 flat angles C4'-P-C4' energy: -47.425 flat angles P-C4'-P energy: -36.517 tors. eta vs tors. theta energy: -67.862 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: 337 Temperature: 1.000000 Total energy: -726.619709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.619709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.619709 (E_RNA) where: Base-Base interactions energy: -490.058 where: short stacking energy: -199.171 Base-Backbone interact. energy: 2.352 local terms energy: -238.913521 where: bonds (distance) C4'-P energy: -52.131 bonds (distance) P-C4' energy: -45.238 flat angles C4'-P-C4' energy: -46.299 flat angles P-C4'-P energy: -33.924 tors. eta vs tors. theta energy: -61.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 337 Temperature: 1.050000 Total energy: -708.597373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.597373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.597373 (E_RNA) where: Base-Base interactions energy: -489.291 where: short stacking energy: -212.220 Base-Backbone interact. energy: -0.236 local terms energy: -219.070966 where: bonds (distance) C4'-P energy: -38.910 bonds (distance) P-C4' energy: -38.340 flat angles C4'-P-C4' energy: -54.727 flat angles P-C4'-P energy: -25.295 tors. eta vs tors. theta energy: -61.799 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: 5, replica: 9 ===================================== Write number: 337 Temperature: 1.100000 Total energy: -642.110529 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.110529 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.110529 (E_RNA) where: Base-Base interactions energy: -436.221 where: short stacking energy: -179.679 Base-Backbone interact. energy: -0.803 local terms energy: -205.085808 where: bonds (distance) C4'-P energy: -28.706 bonds (distance) P-C4' energy: -41.218 flat angles C4'-P-C4' energy: -54.778 flat angles P-C4'-P energy: -34.864 tors. eta vs tors. theta energy: -45.520 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: 4 ===================================== Write number: 337 Temperature: 1.150000 Total energy: -600.682927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.682927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.682927 (E_RNA) where: Base-Base interactions energy: -391.750 where: short stacking energy: -172.230 Base-Backbone interact. energy: -1.200 local terms energy: -207.732325 where: bonds (distance) C4'-P energy: -40.880 bonds (distance) P-C4' energy: -49.316 flat angles C4'-P-C4' energy: -45.246 flat angles P-C4'-P energy: -28.316 tors. eta vs tors. theta energy: -43.974 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 7 ===================================== Write number: 337 Temperature: 1.200000 Total energy: -510.002636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.002636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.002636 (E_RNA) where: Base-Base interactions energy: -338.025 where: short stacking energy: -169.123 Base-Backbone interact. energy: -0.518 local terms energy: -171.459655 where: bonds (distance) C4'-P energy: -42.255 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -38.152 flat angles P-C4'-P energy: -27.203 tors. eta vs tors. theta energy: -30.294 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 337 Temperature: 1.250000 Total energy: -473.871914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.871914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.871914 (E_RNA) where: Base-Base interactions energy: -313.734 where: short stacking energy: -126.698 Base-Backbone interact. energy: 2.980 local terms energy: -163.117253 where: bonds (distance) C4'-P energy: -34.029 bonds (distance) P-C4' energy: -29.223 flat angles C4'-P-C4' energy: -44.680 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -22.322 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 337 Temperature: 1.300000 Total energy: -261.836575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.836575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.836575 (E_RNA) where: Base-Base interactions energy: -125.301 where: short stacking energy: -65.110 Base-Backbone interact. energy: 1.993 local terms energy: -138.528460 where: bonds (distance) C4'-P energy: -44.983 bonds (distance) P-C4' energy: -39.991 flat angles C4'-P-C4' energy: -38.395 flat angles P-C4'-P energy: -11.448 tors. eta vs tors. theta energy: -3.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 337 Temperature: 1.350000 Total energy: -238.747285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.747285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.747285 (E_RNA) where: Base-Base interactions energy: -101.965 where: short stacking energy: -79.182 Base-Backbone interact. energy: 1.881 local terms energy: -138.663355 where: bonds (distance) C4'-P energy: -29.724 bonds (distance) P-C4' energy: -45.388 flat angles C4'-P-C4' energy: -28.910 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -10.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 338 Temperature: 0.900000 Total energy: -783.193699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.193699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.193699 (E_RNA) where: Base-Base interactions energy: -542.007 where: short stacking energy: -226.892 Base-Backbone interact. energy: -1.709 local terms energy: -239.477534 where: bonds (distance) C4'-P energy: -43.516 bonds (distance) P-C4' energy: -44.258 flat angles C4'-P-C4' energy: -50.598 flat angles P-C4'-P energy: -33.464 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: 2, replica: 8 ===================================== Write number: 338 Temperature: 0.950000 Total energy: -738.637073 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.637073 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.637073 (E_RNA) where: Base-Base interactions energy: -483.962 where: short stacking energy: -227.340 Base-Backbone interact. energy: -2.271 local terms energy: -252.404893 where: bonds (distance) C4'-P energy: -47.116 bonds (distance) P-C4' energy: -49.223 flat angles C4'-P-C4' energy: -52.735 flat angles P-C4'-P energy: -33.851 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: 3, replica: 6 ===================================== Write number: 338 Temperature: 1.000000 Total energy: -727.240031 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.240031 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.240031 (E_RNA) where: Base-Base interactions energy: -498.921 where: short stacking energy: -208.741 Base-Backbone interact. energy: -0.371 local terms energy: -227.948595 where: bonds (distance) C4'-P energy: -44.977 bonds (distance) P-C4' energy: -44.095 flat angles C4'-P-C4' energy: -42.561 flat angles P-C4'-P energy: -27.384 tors. eta vs tors. theta energy: -68.932 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 338 Temperature: 1.050000 Total energy: -690.861672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.861672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.861672 (E_RNA) where: Base-Base interactions energy: -463.060 where: short stacking energy: -197.399 Base-Backbone interact. energy: -0.232 local terms energy: -227.569659 where: bonds (distance) C4'-P energy: -41.686 bonds (distance) P-C4' energy: -44.641 flat angles C4'-P-C4' energy: -46.657 flat angles P-C4'-P energy: -31.271 tors. eta vs tors. theta energy: -63.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 338 Temperature: 1.100000 Total energy: -658.944495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.944495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.944495 (E_RNA) where: Base-Base interactions energy: -449.000 where: short stacking energy: -176.190 Base-Backbone interact. energy: -1.267 local terms energy: -208.676997 where: bonds (distance) C4'-P energy: -38.815 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -52.091 flat angles P-C4'-P energy: -24.107 tors. eta vs tors. theta energy: -48.085 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: 4 ===================================== Write number: 338 Temperature: 1.150000 Total energy: -596.967772 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.967772 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.967772 (E_RNA) where: Base-Base interactions energy: -401.478 where: short stacking energy: -186.279 Base-Backbone interact. energy: -2.385 local terms energy: -193.105110 where: bonds (distance) C4'-P energy: -37.329 bonds (distance) P-C4' energy: -34.407 flat angles C4'-P-C4' energy: -41.681 flat angles P-C4'-P energy: -30.335 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: 7, replica: 7 ===================================== Write number: 338 Temperature: 1.200000 Total energy: -498.425586 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.425586 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.425586 (E_RNA) where: Base-Base interactions energy: -319.500 where: short stacking energy: -146.962 Base-Backbone interact. energy: -0.361 local terms energy: -178.564327 where: bonds (distance) C4'-P energy: -38.920 bonds (distance) P-C4' energy: -30.574 flat angles C4'-P-C4' energy: -39.649 flat angles P-C4'-P energy: -32.780 tors. eta vs tors. theta energy: -36.641 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: 8, replica: 2 ===================================== Write number: 338 Temperature: 1.250000 Total energy: -436.934464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -436.934464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -436.934464 (E_RNA) where: Base-Base interactions energy: -277.561 where: short stacking energy: -130.829 Base-Backbone interact. energy: 1.476 local terms energy: -160.849408 where: bonds (distance) C4'-P energy: -32.669 bonds (distance) P-C4' energy: -46.613 flat angles C4'-P-C4' energy: -40.505 flat angles P-C4'-P energy: -13.196 tors. eta vs tors. theta energy: -27.866 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 338 Temperature: 1.300000 Total energy: -237.239214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.239214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.239214 (E_RNA) where: Base-Base interactions energy: -95.299 where: short stacking energy: -80.507 Base-Backbone interact. energy: 0.472 local terms energy: -142.412049 where: bonds (distance) C4'-P energy: -43.429 bonds (distance) P-C4' energy: -45.562 flat angles C4'-P-C4' energy: -23.585 flat angles P-C4'-P energy: -19.017 tors. eta vs tors. theta energy: -10.818 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: 10, replica: 1 ===================================== Write number: 338 Temperature: 1.350000 Total energy: -266.019064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.019064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.019064 (E_RNA) where: Base-Base interactions energy: -134.368 where: short stacking energy: -83.197 Base-Backbone interact. energy: -0.096 local terms energy: -131.555464 where: bonds (distance) C4'-P energy: -29.379 bonds (distance) P-C4' energy: -45.963 flat angles C4'-P-C4' energy: -31.296 flat angles P-C4'-P energy: -27.343 tors. eta vs tors. theta energy: 2.426 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: 3 ===================================== Write number: 339 Temperature: 0.900000 Total energy: -765.805357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.805357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.805357 (E_RNA) where: Base-Base interactions energy: -521.276 where: short stacking energy: -225.523 Base-Backbone interact. energy: 0.835 local terms energy: -245.364338 where: bonds (distance) C4'-P energy: -50.903 bonds (distance) P-C4' energy: -39.554 flat angles C4'-P-C4' energy: -52.303 flat angles P-C4'-P energy: -34.287 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: 2, replica: 6 ===================================== Write number: 339 Temperature: 0.950000 Total energy: -737.089756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.089756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.089756 (E_RNA) where: Base-Base interactions energy: -495.305 where: short stacking energy: -214.904 Base-Backbone interact. energy: 0.038 local terms energy: -241.823291 where: bonds (distance) C4'-P energy: -45.138 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -50.844 flat angles P-C4'-P energy: -28.984 tors. eta vs tors. theta energy: -74.240 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: 8 ===================================== Write number: 339 Temperature: 1.000000 Total energy: -738.078627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.078627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.078627 (E_RNA) where: Base-Base interactions energy: -503.521 where: short stacking energy: -224.679 Base-Backbone interact. energy: 0.369 local terms energy: -234.926402 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -41.524 flat angles C4'-P-C4' energy: -49.763 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -66.025 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: 339 Temperature: 1.050000 Total energy: -695.776598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.776598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.776598 (E_RNA) where: Base-Base interactions energy: -467.717 where: short stacking energy: -205.083 Base-Backbone interact. energy: -0.920 local terms energy: -227.140311 where: bonds (distance) C4'-P energy: -43.597 bonds (distance) P-C4' energy: -46.642 flat angles C4'-P-C4' energy: -48.591 flat angles P-C4'-P energy: -30.825 tors. eta vs tors. theta energy: -57.486 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: 9 ===================================== Write number: 339 Temperature: 1.100000 Total energy: -677.292833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.292833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.292833 (E_RNA) where: Base-Base interactions energy: -465.367 where: short stacking energy: -184.530 Base-Backbone interact. energy: -1.701 local terms energy: -210.224045 where: bonds (distance) C4'-P energy: -31.970 bonds (distance) P-C4' energy: -44.931 flat angles C4'-P-C4' energy: -51.394 flat angles P-C4'-P energy: -31.355 tors. eta vs tors. theta energy: -50.575 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: 6, replica: 4 ===================================== Write number: 339 Temperature: 1.150000 Total energy: -602.511609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.511609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.511609 (E_RNA) where: Base-Base interactions energy: -400.922 where: short stacking energy: -174.096 Base-Backbone interact. energy: -0.341 local terms energy: -201.248584 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -42.431 flat angles C4'-P-C4' energy: -41.807 flat angles P-C4'-P energy: -29.215 tors. eta vs tors. theta energy: -49.675 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: 7, replica: 7 ===================================== Write number: 339 Temperature: 1.200000 Total energy: -521.354588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -521.354588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -521.354588 (E_RNA) where: Base-Base interactions energy: -349.685 where: short stacking energy: -156.465 Base-Backbone interact. energy: 0.958 local terms energy: -172.628064 where: bonds (distance) C4'-P energy: -44.884 bonds (distance) P-C4' energy: -28.350 flat angles C4'-P-C4' energy: -45.936 flat angles P-C4'-P energy: -15.399 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: 2 ===================================== Write number: 339 Temperature: 1.250000 Total energy: -443.162503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.162503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.162503 (E_RNA) where: Base-Base interactions energy: -275.972 where: short stacking energy: -119.680 Base-Backbone interact. energy: -0.773 local terms energy: -166.418076 where: bonds (distance) C4'-P energy: -35.021 bonds (distance) P-C4' energy: -43.334 flat angles C4'-P-C4' energy: -47.487 flat angles P-C4'-P energy: -25.204 tors. eta vs tors. theta energy: -15.371 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: 5 ===================================== Write number: 339 Temperature: 1.300000 Total energy: -213.089022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.089022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.089022 (E_RNA) where: Base-Base interactions energy: -69.095 where: short stacking energy: -47.549 Base-Backbone interact. energy: -1.244 local terms energy: -142.750141 where: bonds (distance) C4'-P energy: -46.889 bonds (distance) P-C4' energy: -37.153 flat angles C4'-P-C4' energy: -38.191 flat angles P-C4'-P energy: -29.260 tors. eta vs tors. theta energy: 8.743 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: 10, replica: 1 ===================================== Write number: 339 Temperature: 1.350000 Total energy: -307.997241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.997241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.997241 (E_RNA) where: Base-Base interactions energy: -152.560 where: short stacking energy: -76.990 Base-Backbone interact. energy: -0.754 local terms energy: -154.683949 where: bonds (distance) C4'-P energy: -40.315 bonds (distance) P-C4' energy: -38.908 flat angles C4'-P-C4' energy: -34.501 flat angles P-C4'-P energy: -28.549 tors. eta vs tors. theta energy: -12.412 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 340 Temperature: 0.900000 Total energy: -773.792221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.792221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.792221 (E_RNA) where: Base-Base interactions energy: -529.402 where: short stacking energy: -233.033 Base-Backbone interact. energy: -0.816 local terms energy: -243.573944 where: bonds (distance) C4'-P energy: -44.138 bonds (distance) P-C4' energy: -50.805 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -29.192 tors. eta vs tors. theta energy: -68.726 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 340 Temperature: 0.950000 Total energy: -754.379076 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.379076 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.379076 (E_RNA) where: Base-Base interactions energy: -518.987 where: short stacking energy: -239.499 Base-Backbone interact. energy: -0.900 local terms energy: -234.491823 where: bonds (distance) C4'-P energy: -41.010 bonds (distance) P-C4' energy: -42.898 flat angles C4'-P-C4' energy: -52.374 flat angles P-C4'-P energy: -28.374 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: 10 ===================================== Write number: 340 Temperature: 1.000000 Total energy: -719.645033 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.645033 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.645033 (E_RNA) where: Base-Base interactions energy: -482.163 where: short stacking energy: -218.099 Base-Backbone interact. energy: -0.778 local terms energy: -236.703947 where: bonds (distance) C4'-P energy: -48.638 bonds (distance) P-C4' energy: -42.932 flat angles C4'-P-C4' energy: -43.572 flat angles P-C4'-P energy: -34.977 tors. eta vs tors. theta energy: -66.585 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: 8 ===================================== Write number: 340 Temperature: 1.050000 Total energy: -735.607354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.607354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.607354 (E_RNA) where: Base-Base interactions energy: -510.346 where: short stacking energy: -235.902 Base-Backbone interact. energy: -0.647 local terms energy: -224.614271 where: bonds (distance) C4'-P energy: -42.489 bonds (distance) P-C4' energy: -43.898 flat angles C4'-P-C4' energy: -41.503 flat angles P-C4'-P energy: -27.341 tors. eta vs tors. theta energy: -69.383 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: 5, replica: 9 ===================================== Write number: 340 Temperature: 1.100000 Total energy: -671.483816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.483816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.483816 (E_RNA) where: Base-Base interactions energy: -453.172 where: short stacking energy: -201.005 Base-Backbone interact. energy: 0.374 local terms energy: -218.686515 where: bonds (distance) C4'-P energy: -52.098 bonds (distance) P-C4' energy: -44.475 flat angles C4'-P-C4' energy: -42.850 flat angles P-C4'-P energy: -31.053 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: 6, replica: 4 ===================================== Write number: 340 Temperature: 1.150000 Total energy: -632.578911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.578911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.578911 (E_RNA) where: Base-Base interactions energy: -418.453 where: short stacking energy: -203.621 Base-Backbone interact. energy: -0.089 local terms energy: -214.036798 where: bonds (distance) C4'-P energy: -36.725 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -48.074 flat angles P-C4'-P energy: -23.106 tors. eta vs tors. theta energy: -64.137 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: 7, replica: 7 ===================================== Write number: 340 Temperature: 1.200000 Total energy: -531.625680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.625680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.625680 (E_RNA) where: Base-Base interactions energy: -342.317 where: short stacking energy: -159.122 Base-Backbone interact. energy: 0.553 local terms energy: -189.862168 where: bonds (distance) C4'-P energy: -36.134 bonds (distance) P-C4' energy: -39.014 flat angles C4'-P-C4' energy: -42.777 flat angles P-C4'-P energy: -30.851 tors. eta vs tors. theta energy: -41.085 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 340 Temperature: 1.250000 Total energy: -421.627383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -421.627383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -421.627383 (E_RNA) where: Base-Base interactions energy: -273.075 where: short stacking energy: -122.676 Base-Backbone interact. energy: -0.294 local terms energy: -148.258654 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -31.873 flat angles C4'-P-C4' energy: -46.578 flat angles P-C4'-P energy: -11.950 tors. eta vs tors. theta energy: -20.795 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 340 Temperature: 1.300000 Total energy: -306.719891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -306.719891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -306.719891 (E_RNA) where: Base-Base interactions energy: -146.021 where: short stacking energy: -80.952 Base-Backbone interact. energy: -0.251 local terms energy: -160.447437 where: bonds (distance) C4'-P energy: -36.950 bonds (distance) P-C4' energy: -49.967 flat angles C4'-P-C4' energy: -40.783 flat angles P-C4'-P energy: -26.330 tors. eta vs tors. theta energy: -6.418 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 340 Temperature: 1.350000 Total energy: -188.374919 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.374919 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.374919 (E_RNA) where: Base-Base interactions energy: -64.351 where: short stacking energy: -52.424 Base-Backbone interact. energy: -0.941 local terms energy: -123.082820 where: bonds (distance) C4'-P energy: -38.668 bonds (distance) P-C4' energy: -41.288 flat angles C4'-P-C4' energy: -31.476 flat angles P-C4'-P energy: -16.523 tors. eta vs tors. theta energy: 4.872 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: 1, replica: 3 ===================================== Write number: 341 Temperature: 0.900000 Total energy: -797.619793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.619793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.619793 (E_RNA) where: Base-Base interactions energy: -539.473 where: short stacking energy: -235.344 Base-Backbone interact. energy: -1.701 local terms energy: -256.446242 where: bonds (distance) C4'-P energy: -39.280 bonds (distance) P-C4' energy: -54.820 flat angles C4'-P-C4' energy: -52.960 flat angles P-C4'-P energy: -36.337 tors. eta vs tors. theta energy: -73.050 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: 2, replica: 6 ===================================== Write number: 341 Temperature: 0.950000 Total energy: -756.611955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.611955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.611955 (E_RNA) where: Base-Base interactions energy: -523.599 where: short stacking energy: -222.616 Base-Backbone interact. energy: -0.381 local terms energy: -232.631388 where: bonds (distance) C4'-P energy: -37.914 bonds (distance) P-C4' energy: -40.458 flat angles C4'-P-C4' energy: -47.854 flat angles P-C4'-P energy: -34.078 tors. eta vs tors. theta energy: -72.328 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: 10 ===================================== Write number: 341 Temperature: 1.000000 Total energy: -712.107044 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.107044 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.107044 (E_RNA) where: Base-Base interactions energy: -504.797 where: short stacking energy: -214.698 Base-Backbone interact. energy: -0.300 local terms energy: -207.010608 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -37.922 flat angles C4'-P-C4' energy: -46.305 flat angles P-C4'-P energy: -28.697 tors. eta vs tors. theta energy: -60.383 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: 8 ===================================== Write number: 341 Temperature: 1.050000 Total energy: -729.070268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.070268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.070268 (E_RNA) where: Base-Base interactions energy: -503.521 where: short stacking energy: -217.687 Base-Backbone interact. energy: -0.290 local terms energy: -225.259441 where: bonds (distance) C4'-P energy: -42.675 bonds (distance) P-C4' energy: -49.499 flat angles C4'-P-C4' energy: -39.944 flat angles P-C4'-P energy: -33.741 tors. eta vs tors. theta energy: -59.400 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: 9 ===================================== Write number: 341 Temperature: 1.100000 Total energy: -667.668472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.668472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.668472 (E_RNA) where: Base-Base interactions energy: -447.419 where: short stacking energy: -186.712 Base-Backbone interact. energy: -2.323 local terms energy: -217.927063 where: bonds (distance) C4'-P energy: -42.979 bonds (distance) P-C4' energy: -40.135 flat angles C4'-P-C4' energy: -48.477 flat angles P-C4'-P energy: -33.471 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: 6, replica: 4 ===================================== Write number: 341 Temperature: 1.150000 Total energy: -606.585270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.585270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.585270 (E_RNA) where: Base-Base interactions energy: -397.419 where: short stacking energy: -200.527 Base-Backbone interact. energy: 0.631 local terms energy: -209.797305 where: bonds (distance) C4'-P energy: -42.708 bonds (distance) P-C4' energy: -44.906 flat angles C4'-P-C4' energy: -42.631 flat angles P-C4'-P energy: -22.678 tors. eta vs tors. theta energy: -56.874 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: 7, replica: 7 ===================================== Write number: 341 Temperature: 1.200000 Total energy: -525.860139 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.860139 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.860139 (E_RNA) where: Base-Base interactions energy: -347.745 where: short stacking energy: -162.550 Base-Backbone interact. energy: -1.138 local terms energy: -176.976691 where: bonds (distance) C4'-P energy: -34.986 bonds (distance) P-C4' energy: -40.579 flat angles C4'-P-C4' energy: -37.582 flat angles P-C4'-P energy: -23.263 tors. eta vs tors. theta energy: -40.566 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: 8, replica: 2 ===================================== Write number: 341 Temperature: 1.250000 Total energy: -454.320629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.320629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.320629 (E_RNA) where: Base-Base interactions energy: -296.850 where: short stacking energy: -126.603 Base-Backbone interact. energy: -1.223 local terms energy: -156.247866 where: bonds (distance) C4'-P energy: -37.183 bonds (distance) P-C4' energy: -40.015 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -25.285 tors. eta vs tors. theta energy: -15.207 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 341 Temperature: 1.300000 Total energy: -307.438445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.438445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.438445 (E_RNA) where: Base-Base interactions energy: -159.451 where: short stacking energy: -99.591 Base-Backbone interact. energy: 0.144 local terms energy: -148.131682 where: bonds (distance) C4'-P energy: -38.844 bonds (distance) P-C4' energy: -35.193 flat angles C4'-P-C4' energy: -39.625 flat angles P-C4'-P energy: -26.136 tors. eta vs tors. theta energy: -8.333 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: 5 ===================================== Write number: 341 Temperature: 1.350000 Total energy: -190.101508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.101508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.101508 (E_RNA) where: Base-Base interactions energy: -70.248 where: short stacking energy: -49.677 Base-Backbone interact. energy: -0.531 local terms energy: -119.322176 where: bonds (distance) C4'-P energy: -30.132 bonds (distance) P-C4' energy: -41.908 flat angles C4'-P-C4' energy: -30.602 flat angles P-C4'-P energy: -16.112 tors. eta vs tors. theta energy: -0.567 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: 3 ===================================== Write number: 342 Temperature: 0.900000 Total energy: -780.603344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.603344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.603344 (E_RNA) where: Base-Base interactions energy: -542.036 where: short stacking energy: -241.322 Base-Backbone interact. energy: 0.138 local terms energy: -238.705069 where: bonds (distance) C4'-P energy: -48.488 bonds (distance) P-C4' energy: -47.167 flat angles C4'-P-C4' energy: -44.821 flat angles P-C4'-P energy: -26.158 tors. eta vs tors. theta energy: -72.070 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 342 Temperature: 0.950000 Total energy: -734.294231 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.294231 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.294231 (E_RNA) where: Base-Base interactions energy: -506.161 where: short stacking energy: -234.337 Base-Backbone interact. energy: -0.118 local terms energy: -228.014811 where: bonds (distance) C4'-P energy: -30.620 bonds (distance) P-C4' energy: -48.502 flat angles C4'-P-C4' energy: -51.556 flat angles P-C4'-P energy: -32.167 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: 3, replica: 8 ===================================== Write number: 342 Temperature: 1.000000 Total energy: -723.313250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.313250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.313250 (E_RNA) where: Base-Base interactions energy: -487.782 where: short stacking energy: -220.241 Base-Backbone interact. energy: -0.846 local terms energy: -234.685434 where: bonds (distance) C4'-P energy: -45.242 bonds (distance) P-C4' energy: -42.371 flat angles C4'-P-C4' energy: -53.181 flat angles P-C4'-P energy: -31.676 tors. eta vs tors. theta energy: -62.215 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: 4, replica: 10 ===================================== Write number: 342 Temperature: 1.050000 Total energy: -696.021728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.021728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.021728 (E_RNA) where: Base-Base interactions energy: -463.814 where: short stacking energy: -211.465 Base-Backbone interact. energy: -0.905 local terms energy: -231.302765 where: bonds (distance) C4'-P energy: -53.352 bonds (distance) P-C4' energy: -46.120 flat angles C4'-P-C4' energy: -46.584 flat angles P-C4'-P energy: -29.408 tors. eta vs tors. theta energy: -55.840 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 342 Temperature: 1.100000 Total energy: -671.030246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.030246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.030246 (E_RNA) where: Base-Base interactions energy: -461.019 where: short stacking energy: -201.500 Base-Backbone interact. energy: -2.660 local terms energy: -207.351168 where: bonds (distance) C4'-P energy: -38.927 bonds (distance) P-C4' energy: -52.264 flat angles C4'-P-C4' energy: -38.617 flat angles P-C4'-P energy: -26.315 tors. eta vs tors. theta energy: -51.229 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: 4 ===================================== Write number: 342 Temperature: 1.150000 Total energy: -596.535288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.535288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.535288 (E_RNA) where: Base-Base interactions energy: -400.189 where: short stacking energy: -188.609 Base-Backbone interact. energy: -0.371 local terms energy: -195.974675 where: bonds (distance) C4'-P energy: -39.812 bonds (distance) P-C4' energy: -41.284 flat angles C4'-P-C4' energy: -42.479 flat angles P-C4'-P energy: -21.040 tors. eta vs tors. theta energy: -51.359 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: 2 ===================================== Write number: 342 Temperature: 1.200000 Total energy: -481.133171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.133171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.133171 (E_RNA) where: Base-Base interactions energy: -303.954 where: short stacking energy: -133.027 Base-Backbone interact. energy: -0.980 local terms energy: -176.198798 where: bonds (distance) C4'-P energy: -35.886 bonds (distance) P-C4' energy: -45.692 flat angles C4'-P-C4' energy: -43.149 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -23.127 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: 7 ===================================== Write number: 342 Temperature: 1.250000 Total energy: -475.564909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.564909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.564909 (E_RNA) where: Base-Base interactions energy: -306.061 where: short stacking energy: -147.532 Base-Backbone interact. energy: 0.738 local terms energy: -170.242618 where: bonds (distance) C4'-P energy: -30.397 bonds (distance) P-C4' energy: -43.749 flat angles C4'-P-C4' energy: -41.025 flat angles P-C4'-P energy: -22.384 tors. eta vs tors. theta energy: -32.688 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: 342 Temperature: 1.300000 Total energy: -323.143610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -323.143610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -323.143610 (E_RNA) where: Base-Base interactions energy: -173.597 where: short stacking energy: -85.706 Base-Backbone interact. energy: -0.990 local terms energy: -148.556077 where: bonds (distance) C4'-P energy: -32.413 bonds (distance) P-C4' energy: -44.551 flat angles C4'-P-C4' energy: -43.064 flat angles P-C4'-P energy: -19.387 tors. eta vs tors. theta energy: -9.141 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: 5 ===================================== Write number: 342 Temperature: 1.350000 Total energy: -207.263408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.263408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.263408 (E_RNA) where: Base-Base interactions energy: -57.821 where: short stacking energy: -56.683 Base-Backbone interact. energy: 1.777 local terms energy: -151.219716 where: bonds (distance) C4'-P energy: -40.768 bonds (distance) P-C4' energy: -37.820 flat angles C4'-P-C4' energy: -43.925 flat angles P-C4'-P energy: -22.471 tors. eta vs tors. theta energy: -6.237 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 343 Temperature: 0.900000 Total energy: -775.716981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.716981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.716981 (E_RNA) where: Base-Base interactions energy: -533.971 where: short stacking energy: -236.676 Base-Backbone interact. energy: 0.914 local terms energy: -242.659988 where: bonds (distance) C4'-P energy: -44.626 bonds (distance) P-C4' energy: -44.859 flat angles C4'-P-C4' energy: -51.407 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -70.299 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: 2, replica: 6 ===================================== Write number: 343 Temperature: 0.950000 Total energy: -728.374038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.374038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.374038 (E_RNA) where: Base-Base interactions energy: -487.527 where: short stacking energy: -228.945 Base-Backbone interact. energy: -0.099 local terms energy: -240.747746 where: bonds (distance) C4'-P energy: -44.875 bonds (distance) P-C4' energy: -48.632 flat angles C4'-P-C4' energy: -49.574 flat angles P-C4'-P energy: -35.064 tors. eta vs tors. theta energy: -62.602 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 343 Temperature: 1.000000 Total energy: -736.719173 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.719173 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.719173 (E_RNA) where: Base-Base interactions energy: -505.902 where: short stacking energy: -223.062 Base-Backbone interact. energy: -0.627 local terms energy: -230.189632 where: bonds (distance) C4'-P energy: -44.220 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -49.855 flat angles P-C4'-P energy: -20.071 tors. eta vs tors. theta energy: -70.972 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: 4, replica: 10 ===================================== Write number: 343 Temperature: 1.050000 Total energy: -707.256052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.256052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.256052 (E_RNA) where: Base-Base interactions energy: -491.246 where: short stacking energy: -211.840 Base-Backbone interact. energy: -0.485 local terms energy: -215.525049 where: bonds (distance) C4'-P energy: -39.218 bonds (distance) P-C4' energy: -44.406 flat angles C4'-P-C4' energy: -43.539 flat angles P-C4'-P energy: -29.734 tors. eta vs tors. theta energy: -58.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 343 Temperature: 1.100000 Total energy: -647.824183 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.824183 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.824183 (E_RNA) where: Base-Base interactions energy: -436.467 where: short stacking energy: -187.289 Base-Backbone interact. energy: -0.232 local terms energy: -211.125681 where: bonds (distance) C4'-P energy: -38.791 bonds (distance) P-C4' energy: -45.342 flat angles C4'-P-C4' energy: -46.464 flat angles P-C4'-P energy: -27.787 tors. eta vs tors. theta energy: -52.742 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: 4 ===================================== Write number: 343 Temperature: 1.150000 Total energy: -613.784815 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.784815 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.784815 (E_RNA) where: Base-Base interactions energy: -401.295 where: short stacking energy: -197.908 Base-Backbone interact. energy: -0.703 local terms energy: -211.786057 where: bonds (distance) C4'-P energy: -35.424 bonds (distance) P-C4' energy: -44.161 flat angles C4'-P-C4' energy: -40.655 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -58.965 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: 2 ===================================== Write number: 343 Temperature: 1.200000 Total energy: -471.352912 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.352912 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.352912 (E_RNA) where: Base-Base interactions energy: -294.576 where: short stacking energy: -127.397 Base-Backbone interact. energy: -0.627 local terms energy: -176.150440 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -37.726 flat angles P-C4'-P energy: -21.973 tors. eta vs tors. theta energy: -31.208 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: 7 ===================================== Write number: 343 Temperature: 1.250000 Total energy: -459.732449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.732449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.732449 (E_RNA) where: Base-Base interactions energy: -293.166 where: short stacking energy: -114.285 Base-Backbone interact. energy: -0.599 local terms energy: -165.967946 where: bonds (distance) C4'-P energy: -36.336 bonds (distance) P-C4' energy: -43.515 flat angles C4'-P-C4' energy: -37.327 flat angles P-C4'-P energy: -21.344 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: 1 ===================================== Write number: 343 Temperature: 1.300000 Total energy: -338.792657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -338.792657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -338.792657 (E_RNA) where: Base-Base interactions energy: -179.422 where: short stacking energy: -88.937 Base-Backbone interact. energy: -1.386 local terms energy: -157.984666 where: bonds (distance) C4'-P energy: -31.962 bonds (distance) P-C4' energy: -49.151 flat angles C4'-P-C4' energy: -36.200 flat angles P-C4'-P energy: -30.177 tors. eta vs tors. theta energy: -10.494 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 343 Temperature: 1.350000 Total energy: -204.196528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.196528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.196528 (E_RNA) where: Base-Base interactions energy: -75.807 where: short stacking energy: -63.310 Base-Backbone interact. energy: -1.560 local terms energy: -126.829790 where: bonds (distance) C4'-P energy: -37.961 bonds (distance) P-C4' energy: -41.758 flat angles C4'-P-C4' energy: -28.170 flat angles P-C4'-P energy: -17.492 tors. eta vs tors. theta energy: -1.448 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 344 Temperature: 0.900000 Total energy: -782.286168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.286168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.286168 (E_RNA) where: Base-Base interactions energy: -539.155 where: short stacking energy: -230.404 Base-Backbone interact. energy: 1.005 local terms energy: -244.136529 where: bonds (distance) C4'-P energy: -41.656 bonds (distance) P-C4' energy: -49.954 flat angles C4'-P-C4' energy: -55.760 flat angles P-C4'-P energy: -27.644 tors. eta vs tors. theta energy: -69.123 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 344 Temperature: 0.950000 Total energy: -729.159847 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.159847 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.159847 (E_RNA) where: Base-Base interactions energy: -508.765 where: short stacking energy: -210.194 Base-Backbone interact. energy: 1.573 local terms energy: -221.967622 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -46.812 flat angles C4'-P-C4' energy: -51.550 flat angles P-C4'-P energy: -22.128 tors. eta vs tors. theta energy: -60.077 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: 10 ===================================== Write number: 344 Temperature: 1.000000 Total energy: -700.130769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.130769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.130769 (E_RNA) where: Base-Base interactions energy: -476.876 where: short stacking energy: -211.170 Base-Backbone interact. energy: 1.068 local terms energy: -224.322192 where: bonds (distance) C4'-P energy: -43.772 bonds (distance) P-C4' energy: -47.127 flat angles C4'-P-C4' energy: -49.858 flat angles P-C4'-P energy: -31.704 tors. eta vs tors. theta energy: -51.862 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: 4, replica: 8 ===================================== Write number: 344 Temperature: 1.050000 Total energy: -708.426163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.426163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.426163 (E_RNA) where: Base-Base interactions energy: -469.648 where: short stacking energy: -211.789 Base-Backbone interact. energy: 0.538 local terms energy: -239.316385 where: bonds (distance) C4'-P energy: -44.264 bonds (distance) P-C4' energy: -43.897 flat angles C4'-P-C4' energy: -48.428 flat angles P-C4'-P energy: -34.171 tors. eta vs tors. theta energy: -68.556 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: 4 ===================================== Write number: 344 Temperature: 1.100000 Total energy: -558.585112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.585112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.585112 (E_RNA) where: Base-Base interactions energy: -373.571 where: short stacking energy: -162.494 Base-Backbone interact. energy: -0.551 local terms energy: -184.463503 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -39.901 flat angles C4'-P-C4' energy: -30.103 flat angles P-C4'-P energy: -33.992 tors. eta vs tors. theta energy: -36.522 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: 6, replica: 9 ===================================== Write number: 344 Temperature: 1.150000 Total energy: -641.616146 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.616146 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.616146 (E_RNA) where: Base-Base interactions energy: -437.857 where: short stacking energy: -182.376 Base-Backbone interact. energy: -0.918 local terms energy: -202.841734 where: bonds (distance) C4'-P energy: -41.988 bonds (distance) P-C4' energy: -37.046 flat angles C4'-P-C4' energy: -44.991 flat angles P-C4'-P energy: -33.158 tors. eta vs tors. theta energy: -45.658 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: 7, replica: 7 ===================================== Write number: 344 Temperature: 1.200000 Total energy: -500.321709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.321709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.321709 (E_RNA) where: Base-Base interactions energy: -318.321 where: short stacking energy: -146.442 Base-Backbone interact. energy: -0.536 local terms energy: -181.464827 where: bonds (distance) C4'-P energy: -43.850 bonds (distance) P-C4' energy: -34.731 flat angles C4'-P-C4' energy: -43.105 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -34.865 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: 8, replica: 2 ===================================== Write number: 344 Temperature: 1.250000 Total energy: -428.412506 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.412506 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.412506 (E_RNA) where: Base-Base interactions energy: -272.678 where: short stacking energy: -116.486 Base-Backbone interact. energy: -1.280 local terms energy: -154.454128 where: bonds (distance) C4'-P energy: -28.264 bonds (distance) P-C4' energy: -45.745 flat angles C4'-P-C4' energy: -44.220 flat angles P-C4'-P energy: -23.932 tors. eta vs tors. theta energy: -12.294 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: 9, replica: 1 ===================================== Write number: 344 Temperature: 1.300000 Total energy: -326.758334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.758334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.758334 (E_RNA) where: Base-Base interactions energy: -169.470 where: short stacking energy: -81.140 Base-Backbone interact. energy: -1.415 local terms energy: -155.873057 where: bonds (distance) C4'-P energy: -36.554 bonds (distance) P-C4' energy: -41.402 flat angles C4'-P-C4' energy: -48.623 flat angles P-C4'-P energy: -19.405 tors. eta vs tors. theta energy: -9.890 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: 10, replica: 5 ===================================== Write number: 344 Temperature: 1.350000 Total energy: -237.669511 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.669511 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.669511 (E_RNA) where: Base-Base interactions energy: -105.968 where: short stacking energy: -80.635 Base-Backbone interact. energy: -0.619 local terms energy: -131.083010 where: bonds (distance) C4'-P energy: -38.558 bonds (distance) P-C4' energy: -42.346 flat angles C4'-P-C4' energy: -25.270 flat angles P-C4'-P energy: -17.083 tors. eta vs tors. theta energy: -7.825 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 345 Temperature: 0.900000 Total energy: -769.094520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.094520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.094520 (E_RNA) where: Base-Base interactions energy: -524.050 where: short stacking energy: -216.716 Base-Backbone interact. energy: -1.025 local terms energy: -244.019070 where: bonds (distance) C4'-P energy: -49.564 bonds (distance) P-C4' energy: -46.242 flat angles C4'-P-C4' energy: -53.021 flat angles P-C4'-P energy: -33.811 tors. eta vs tors. theta energy: -61.381 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: 6 ===================================== Write number: 345 Temperature: 0.950000 Total energy: -741.711885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.711885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.711885 (E_RNA) where: Base-Base interactions energy: -498.435 where: short stacking energy: -218.793 Base-Backbone interact. energy: -0.510 local terms energy: -242.767328 where: bonds (distance) C4'-P energy: -44.093 bonds (distance) P-C4' energy: -52.031 flat angles C4'-P-C4' energy: -47.462 flat angles P-C4'-P energy: -34.297 tors. eta vs tors. theta energy: -64.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 345 Temperature: 1.000000 Total energy: -702.022238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.022238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.022238 (E_RNA) where: Base-Base interactions energy: -459.551 where: short stacking energy: -209.423 Base-Backbone interact. energy: 0.264 local terms energy: -242.735547 where: bonds (distance) C4'-P energy: -44.008 bonds (distance) P-C4' energy: -51.025 flat angles C4'-P-C4' energy: -46.650 flat angles P-C4'-P energy: -36.485 tors. eta vs tors. theta energy: -64.568 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: 4, replica: 8 ===================================== Write number: 345 Temperature: 1.050000 Total energy: -715.124984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.124984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.124984 (E_RNA) where: Base-Base interactions energy: -478.548 where: short stacking energy: -214.277 Base-Backbone interact. energy: -1.094 local terms energy: -235.483363 where: bonds (distance) C4'-P energy: -39.314 bonds (distance) P-C4' energy: -39.754 flat angles C4'-P-C4' energy: -48.024 flat angles P-C4'-P energy: -42.055 tors. eta vs tors. theta energy: -66.337 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: 4 ===================================== Write number: 345 Temperature: 1.100000 Total energy: -600.851944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.851944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.851944 (E_RNA) where: Base-Base interactions energy: -387.535 where: short stacking energy: -176.532 Base-Backbone interact. energy: 0.302 local terms energy: -213.619138 where: bonds (distance) C4'-P energy: -43.059 bonds (distance) P-C4' energy: -40.127 flat angles C4'-P-C4' energy: -46.942 flat angles P-C4'-P energy: -29.688 tors. eta vs tors. theta energy: -53.803 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: 9 ===================================== Write number: 345 Temperature: 1.150000 Total energy: -620.591271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.591271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.591271 (E_RNA) where: Base-Base interactions energy: -419.181 where: short stacking energy: -172.956 Base-Backbone interact. energy: -0.431 local terms energy: -200.979021 where: bonds (distance) C4'-P energy: -43.446 bonds (distance) P-C4' energy: -38.899 flat angles C4'-P-C4' energy: -49.272 flat angles P-C4'-P energy: -24.569 tors. eta vs tors. theta energy: -44.792 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: 7 ===================================== Write number: 345 Temperature: 1.200000 Total energy: -468.501399 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.501399 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.501399 (E_RNA) where: Base-Base interactions energy: -279.956 where: short stacking energy: -140.184 Base-Backbone interact. energy: -0.228 local terms energy: -188.318101 where: bonds (distance) C4'-P energy: -43.091 bonds (distance) P-C4' energy: -38.758 flat angles C4'-P-C4' energy: -42.919 flat angles P-C4'-P energy: -28.240 tors. eta vs tors. theta energy: -35.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 345 Temperature: 1.250000 Total energy: -448.064956 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -448.064956 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -448.064956 (E_RNA) where: Base-Base interactions energy: -271.052 where: short stacking energy: -134.100 Base-Backbone interact. energy: -0.849 local terms energy: -176.164104 where: bonds (distance) C4'-P energy: -32.103 bonds (distance) P-C4' energy: -40.776 flat angles C4'-P-C4' energy: -43.570 flat angles P-C4'-P energy: -28.079 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: 9, replica: 1 ===================================== Write number: 345 Temperature: 1.300000 Total energy: -334.205230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.205230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.205230 (E_RNA) where: Base-Base interactions energy: -192.601 where: short stacking energy: -104.085 Base-Backbone interact. energy: -0.211 local terms energy: -141.393685 where: bonds (distance) C4'-P energy: -28.302 bonds (distance) P-C4' energy: -29.160 flat angles C4'-P-C4' energy: -40.216 flat angles P-C4'-P energy: -25.212 tors. eta vs tors. theta energy: -18.503 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: 10, replica: 5 ===================================== Write number: 345 Temperature: 1.350000 Total energy: -193.489234 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.489234 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.489234 (E_RNA) where: Base-Base interactions energy: -70.285 where: short stacking energy: -65.749 Base-Backbone interact. energy: -0.518 local terms energy: -122.685940 where: bonds (distance) C4'-P energy: -37.678 bonds (distance) P-C4' energy: -44.496 flat angles C4'-P-C4' energy: -31.000 flat angles P-C4'-P energy: -13.301 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: 346 Temperature: 0.900000 Total energy: -778.989576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.989576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.989576 (E_RNA) where: Base-Base interactions energy: -532.001 where: short stacking energy: -233.683 Base-Backbone interact. energy: -1.116 local terms energy: -245.872578 where: bonds (distance) C4'-P energy: -45.261 bonds (distance) P-C4' energy: -43.852 flat angles C4'-P-C4' energy: -53.337 flat angles P-C4'-P energy: -33.204 tors. eta vs tors. theta energy: -70.219 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: 6 ===================================== Write number: 346 Temperature: 0.950000 Total energy: -762.270678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.270678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.270678 (E_RNA) where: Base-Base interactions energy: -526.720 where: short stacking energy: -251.974 Base-Backbone interact. energy: 0.019 local terms energy: -235.569565 where: bonds (distance) C4'-P energy: -43.443 bonds (distance) P-C4' energy: -36.693 flat angles C4'-P-C4' energy: -42.606 flat angles P-C4'-P energy: -36.387 tors. eta vs tors. theta energy: -76.440 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: 10 ===================================== Write number: 346 Temperature: 1.000000 Total energy: -711.547757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.547757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.547757 (E_RNA) where: Base-Base interactions energy: -487.379 where: short stacking energy: -218.246 Base-Backbone interact. energy: -0.684 local terms energy: -223.484973 where: bonds (distance) C4'-P energy: -41.581 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -42.982 flat angles P-C4'-P energy: -29.729 tors. eta vs tors. theta energy: -65.675 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: 8 ===================================== Write number: 346 Temperature: 1.050000 Total energy: -715.704910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.704910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.704910 (E_RNA) where: Base-Base interactions energy: -475.284 where: short stacking energy: -210.366 Base-Backbone interact. energy: -0.782 local terms energy: -239.638632 where: bonds (distance) C4'-P energy: -45.432 bonds (distance) P-C4' energy: -43.087 flat angles C4'-P-C4' energy: -53.612 flat angles P-C4'-P energy: -34.980 tors. eta vs tors. theta energy: -62.528 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: 5, replica: 9 ===================================== Write number: 346 Temperature: 1.100000 Total energy: -647.974458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.974458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.974458 (E_RNA) where: Base-Base interactions energy: -431.899 where: short stacking energy: -184.786 Base-Backbone interact. energy: -0.814 local terms energy: -215.261309 where: bonds (distance) C4'-P energy: -46.932 bonds (distance) P-C4' energy: -47.375 flat angles C4'-P-C4' energy: -48.689 flat angles P-C4'-P energy: -24.500 tors. eta vs tors. theta energy: -47.764 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: 6, replica: 4 ===================================== Write number: 346 Temperature: 1.150000 Total energy: -614.809756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -614.809756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -614.809756 (E_RNA) where: Base-Base interactions energy: -400.276 where: short stacking energy: -190.114 Base-Backbone interact. energy: 0.328 local terms energy: -214.861995 where: bonds (distance) C4'-P energy: -39.743 bonds (distance) P-C4' energy: -40.496 flat angles C4'-P-C4' energy: -44.859 flat angles P-C4'-P energy: -32.430 tors. eta vs tors. theta energy: -57.334 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: 2 ===================================== Write number: 346 Temperature: 1.200000 Total energy: -489.433342 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.433342 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.433342 (E_RNA) where: Base-Base interactions energy: -312.740 where: short stacking energy: -152.975 Base-Backbone interact. energy: -1.558 local terms energy: -175.134670 where: bonds (distance) C4'-P energy: -29.576 bonds (distance) P-C4' energy: -39.110 flat angles C4'-P-C4' energy: -46.178 flat angles P-C4'-P energy: -30.591 tors. eta vs tors. theta energy: -29.680 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: 8, replica: 7 ===================================== Write number: 346 Temperature: 1.250000 Total energy: -435.830197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.830197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.830197 (E_RNA) where: Base-Base interactions energy: -268.700 where: short stacking energy: -115.060 Base-Backbone interact. energy: -0.629 local terms energy: -166.501485 where: bonds (distance) C4'-P energy: -49.398 bonds (distance) P-C4' energy: -34.878 flat angles C4'-P-C4' energy: -34.396 flat angles P-C4'-P energy: -19.243 tors. eta vs tors. theta energy: -28.586 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 346 Temperature: 1.300000 Total energy: -352.109728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -352.109728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -352.109728 (E_RNA) where: Base-Base interactions energy: -200.820 where: short stacking energy: -101.804 Base-Backbone interact. energy: 1.096 local terms energy: -152.385678 where: bonds (distance) C4'-P energy: -38.002 bonds (distance) P-C4' energy: -39.583 flat angles C4'-P-C4' energy: -40.372 flat angles P-C4'-P energy: -19.128 tors. eta vs tors. theta energy: -15.300 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: 10, replica: 5 ===================================== Write number: 346 Temperature: 1.350000 Total energy: -202.297813 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.297813 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.297813 (E_RNA) where: Base-Base interactions energy: -73.741 where: short stacking energy: -63.829 Base-Backbone interact. energy: 1.028 local terms energy: -129.584857 where: bonds (distance) C4'-P energy: -32.426 bonds (distance) P-C4' energy: -40.708 flat angles C4'-P-C4' energy: -38.634 flat angles P-C4'-P energy: -20.468 tors. eta vs tors. theta energy: 2.651 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: 1, replica: 3 ===================================== Write number: 347 Temperature: 0.900000 Total energy: -778.431717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.431717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.431717 (E_RNA) where: Base-Base interactions energy: -527.102 where: short stacking energy: -230.626 Base-Backbone interact. energy: -0.810 local terms energy: -250.520014 where: bonds (distance) C4'-P energy: -48.289 bonds (distance) P-C4' energy: -51.876 flat angles C4'-P-C4' energy: -48.142 flat angles P-C4'-P energy: -32.112 tors. eta vs tors. theta energy: -70.102 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: 10 ===================================== Write number: 347 Temperature: 0.950000 Total energy: -732.405538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.405538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.405538 (E_RNA) where: Base-Base interactions energy: -492.851 where: short stacking energy: -220.521 Base-Backbone interact. energy: -0.571 local terms energy: -238.983288 where: bonds (distance) C4'-P energy: -41.123 bonds (distance) P-C4' energy: -46.898 flat angles C4'-P-C4' energy: -50.929 flat angles P-C4'-P energy: -38.537 tors. eta vs tors. theta energy: -61.496 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: 6 ===================================== Write number: 347 Temperature: 1.000000 Total energy: -743.869644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.869644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.869644 (E_RNA) where: Base-Base interactions energy: -507.991 where: short stacking energy: -216.718 Base-Backbone interact. energy: -0.713 local terms energy: -235.165699 where: bonds (distance) C4'-P energy: -34.320 bonds (distance) P-C4' energy: -48.249 flat angles C4'-P-C4' energy: -51.098 flat angles P-C4'-P energy: -31.468 tors. eta vs tors. theta energy: -70.030 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 347 Temperature: 1.050000 Total energy: -702.648773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.648773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.648773 (E_RNA) where: Base-Base interactions energy: -489.435 where: short stacking energy: -210.730 Base-Backbone interact. energy: -0.926 local terms energy: -212.287632 where: bonds (distance) C4'-P energy: -37.375 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -48.772 flat angles P-C4'-P energy: -26.013 tors. eta vs tors. theta energy: -59.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 347 Temperature: 1.100000 Total energy: -642.740670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.740670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.740670 (E_RNA) where: Base-Base interactions energy: -434.171 where: short stacking energy: -181.598 Base-Backbone interact. energy: -0.332 local terms energy: -208.238184 where: bonds (distance) C4'-P energy: -44.376 bonds (distance) P-C4' energy: -41.871 flat angles C4'-P-C4' energy: -48.006 flat angles P-C4'-P energy: -24.718 tors. eta vs tors. theta energy: -49.267 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: 6, replica: 4 ===================================== Write number: 347 Temperature: 1.150000 Total energy: -588.684476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.684476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.684476 (E_RNA) where: Base-Base interactions energy: -369.314 where: short stacking energy: -175.416 Base-Backbone interact. energy: -0.444 local terms energy: -218.926994 where: bonds (distance) C4'-P energy: -45.006 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -42.964 flat angles P-C4'-P energy: -36.267 tors. eta vs tors. theta energy: -50.460 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: 2 ===================================== Write number: 347 Temperature: 1.200000 Total energy: -483.342834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.342834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.342834 (E_RNA) where: Base-Base interactions energy: -310.969 where: short stacking energy: -140.316 Base-Backbone interact. energy: 0.226 local terms energy: -172.599752 where: bonds (distance) C4'-P energy: -28.458 bonds (distance) P-C4' energy: -48.467 flat angles C4'-P-C4' energy: -45.390 flat angles P-C4'-P energy: -20.518 tors. eta vs tors. theta energy: -29.768 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 347 Temperature: 1.250000 Total energy: -383.302172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.302172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.302172 (E_RNA) where: Base-Base interactions energy: -226.348 where: short stacking energy: -122.607 Base-Backbone interact. energy: -0.466 local terms energy: -156.488043 where: bonds (distance) C4'-P energy: -40.324 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -19.197 tors. eta vs tors. theta energy: -17.525 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: 1 ===================================== Write number: 347 Temperature: 1.300000 Total energy: -424.244755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.244755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.244755 (E_RNA) where: Base-Base interactions energy: -265.152 where: short stacking energy: -123.516 Base-Backbone interact. energy: -1.939 local terms energy: -157.153587 where: bonds (distance) C4'-P energy: -36.667 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -31.145 flat angles P-C4'-P energy: -21.708 tors. eta vs tors. theta energy: -25.115 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 347 Temperature: 1.350000 Total energy: -211.421539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.421539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.421539 (E_RNA) where: Base-Base interactions energy: -102.255 where: short stacking energy: -65.861 Base-Backbone interact. energy: -1.200 local terms energy: -107.966945 where: bonds (distance) C4'-P energy: -24.066 bonds (distance) P-C4' energy: -41.095 flat angles C4'-P-C4' energy: -22.447 flat angles P-C4'-P energy: -18.536 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: 3 ===================================== Write number: 348 Temperature: 0.900000 Total energy: -780.049788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.049788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.049788 (E_RNA) where: Base-Base interactions energy: -527.923 where: short stacking energy: -242.769 Base-Backbone interact. energy: -1.563 local terms energy: -250.563292 where: bonds (distance) C4'-P energy: -46.868 bonds (distance) P-C4' energy: -46.677 flat angles C4'-P-C4' energy: -51.738 flat angles P-C4'-P energy: -32.100 tors. eta vs tors. theta energy: -73.180 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 348 Temperature: 0.950000 Total energy: -741.601539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.601539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.601539 (E_RNA) where: Base-Base interactions energy: -497.555 where: short stacking energy: -222.038 Base-Backbone interact. energy: 0.312 local terms energy: -244.358394 where: bonds (distance) C4'-P energy: -40.191 bonds (distance) P-C4' energy: -46.428 flat angles C4'-P-C4' energy: -55.152 flat angles P-C4'-P energy: -35.545 tors. eta vs tors. theta energy: -67.042 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 348 Temperature: 1.000000 Total energy: -728.561514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.561514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.561514 (E_RNA) where: Base-Base interactions energy: -499.786 where: short stacking energy: -212.382 Base-Backbone interact. energy: -0.303 local terms energy: -228.472663 where: bonds (distance) C4'-P energy: -38.577 bonds (distance) P-C4' energy: -40.383 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -33.941 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: 6 ===================================== Write number: 348 Temperature: 1.050000 Total energy: -712.620466 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.620466 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.620466 (E_RNA) where: Base-Base interactions energy: -478.112 where: short stacking energy: -221.207 Base-Backbone interact. energy: -0.045 local terms energy: -234.462677 where: bonds (distance) C4'-P energy: -38.183 bonds (distance) P-C4' energy: -38.397 flat angles C4'-P-C4' energy: -53.704 flat angles P-C4'-P energy: -33.337 tors. eta vs tors. theta energy: -70.841 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: 5, replica: 9 ===================================== Write number: 348 Temperature: 1.100000 Total energy: -663.602220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.602220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.602220 (E_RNA) where: Base-Base interactions energy: -445.947 where: short stacking energy: -196.439 Base-Backbone interact. energy: -0.989 local terms energy: -216.666306 where: bonds (distance) C4'-P energy: -43.942 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -41.428 flat angles P-C4'-P energy: -35.019 tors. eta vs tors. theta energy: -56.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 348 Temperature: 1.150000 Total energy: -586.036516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.036516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.036516 (E_RNA) where: Base-Base interactions energy: -374.792 where: short stacking energy: -176.758 Base-Backbone interact. energy: -0.282 local terms energy: -210.962326 where: bonds (distance) C4'-P energy: -37.016 bonds (distance) P-C4' energy: -44.792 flat angles C4'-P-C4' energy: -42.974 flat angles P-C4'-P energy: -33.013 tors. eta vs tors. theta energy: -53.168 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: 7, replica: 7 ===================================== Write number: 348 Temperature: 1.200000 Total energy: -411.980678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.980678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.980678 (E_RNA) where: Base-Base interactions energy: -238.789 where: short stacking energy: -127.361 Base-Backbone interact. energy: -0.005 local terms energy: -173.187338 where: bonds (distance) C4'-P energy: -42.165 bonds (distance) P-C4' energy: -47.048 flat angles C4'-P-C4' energy: -36.452 flat angles P-C4'-P energy: -21.213 tors. eta vs tors. theta energy: -26.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 348 Temperature: 1.250000 Total energy: -450.986734 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.986734 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.986734 (E_RNA) where: Base-Base interactions energy: -283.566 where: short stacking energy: -113.685 Base-Backbone interact. energy: -0.288 local terms energy: -167.133110 where: bonds (distance) C4'-P energy: -45.896 bonds (distance) P-C4' energy: -45.689 flat angles C4'-P-C4' energy: -41.130 flat angles P-C4'-P energy: -17.125 tors. eta vs tors. theta energy: -17.292 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: 1 ===================================== Write number: 348 Temperature: 1.300000 Total energy: -430.422591 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -430.422591 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -430.422591 (E_RNA) where: Base-Base interactions energy: -282.188 where: short stacking energy: -118.418 Base-Backbone interact. energy: 0.665 local terms energy: -148.899623 where: bonds (distance) C4'-P energy: -34.083 bonds (distance) P-C4' energy: -40.668 flat angles C4'-P-C4' energy: -36.887 flat angles P-C4'-P energy: -18.095 tors. eta vs tors. theta energy: -19.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 348 Temperature: 1.350000 Total energy: -225.182714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.182714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.182714 (E_RNA) where: Base-Base interactions energy: -92.275 where: short stacking energy: -59.644 Base-Backbone interact. energy: -0.544 local terms energy: -132.363344 where: bonds (distance) C4'-P energy: -36.086 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -40.630 flat angles P-C4'-P energy: -15.649 tors. eta vs tors. theta energy: 4.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 349 Temperature: 0.900000 Total energy: -776.023879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.023879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.023879 (E_RNA) where: Base-Base interactions energy: -538.319 where: short stacking energy: -235.457 Base-Backbone interact. energy: -1.007 local terms energy: -236.697790 where: bonds (distance) C4'-P energy: -48.841 bonds (distance) P-C4' energy: -43.282 flat angles C4'-P-C4' energy: -47.700 flat angles P-C4'-P energy: -30.232 tors. eta vs tors. theta energy: -66.642 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: 8 ===================================== Write number: 349 Temperature: 0.950000 Total energy: -727.587255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.587255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.587255 (E_RNA) where: Base-Base interactions energy: -499.037 where: short stacking energy: -215.700 Base-Backbone interact. energy: -1.435 local terms energy: -227.115659 where: bonds (distance) C4'-P energy: -42.137 bonds (distance) P-C4' energy: -47.528 flat angles C4'-P-C4' energy: -46.962 flat angles P-C4'-P energy: -30.376 tors. eta vs tors. theta energy: -60.112 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 349 Temperature: 1.000000 Total energy: -697.586932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.586932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.586932 (E_RNA) where: Base-Base interactions energy: -477.354 where: short stacking energy: -208.423 Base-Backbone interact. energy: 1.031 local terms energy: -221.263368 where: bonds (distance) C4'-P energy: -37.033 bonds (distance) P-C4' energy: -46.116 flat angles C4'-P-C4' energy: -47.993 flat angles P-C4'-P energy: -28.709 tors. eta vs tors. theta energy: -61.413 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 349 Temperature: 1.050000 Total energy: -703.394768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.394768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.394768 (E_RNA) where: Base-Base interactions energy: -468.369 where: short stacking energy: -211.442 Base-Backbone interact. energy: -0.624 local terms energy: -234.402085 where: bonds (distance) C4'-P energy: -45.372 bonds (distance) P-C4' energy: -44.204 flat angles C4'-P-C4' energy: -48.984 flat angles P-C4'-P energy: -27.741 tors. eta vs tors. theta energy: -68.102 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: 349 Temperature: 1.100000 Total energy: -661.195920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -661.195920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -661.195920 (E_RNA) where: Base-Base interactions energy: -454.254 where: short stacking energy: -203.895 Base-Backbone interact. energy: -0.940 local terms energy: -206.001892 where: bonds (distance) C4'-P energy: -42.788 bonds (distance) P-C4' energy: -37.479 flat angles C4'-P-C4' energy: -42.816 flat angles P-C4'-P energy: -32.401 tors. eta vs tors. theta energy: -50.517 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: 349 Temperature: 1.150000 Total energy: -594.072921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -594.072921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -594.072921 (E_RNA) where: Base-Base interactions energy: -395.301 where: short stacking energy: -163.504 Base-Backbone interact. energy: -0.681 local terms energy: -198.090274 where: bonds (distance) C4'-P energy: -40.863 bonds (distance) P-C4' energy: -34.344 flat angles C4'-P-C4' energy: -46.245 flat angles P-C4'-P energy: -27.794 tors. eta vs tors. theta energy: -48.844 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: 7, replica: 7 ===================================== Write number: 349 Temperature: 1.200000 Total energy: -424.120163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -424.120163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -424.120163 (E_RNA) where: Base-Base interactions energy: -267.758 where: short stacking energy: -119.450 Base-Backbone interact. energy: -0.204 local terms energy: -156.157985 where: bonds (distance) C4'-P energy: -29.456 bonds (distance) P-C4' energy: -43.177 flat angles C4'-P-C4' energy: -40.080 flat angles P-C4'-P energy: -21.616 tors. eta vs tors. theta energy: -21.829 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: 2 ===================================== Write number: 349 Temperature: 1.250000 Total energy: -479.860346 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -479.860346 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -479.860346 (E_RNA) where: Base-Base interactions energy: -312.397 where: short stacking energy: -146.171 Base-Backbone interact. energy: -0.174 local terms energy: -167.289137 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -43.813 flat angles C4'-P-C4' energy: -36.868 flat angles P-C4'-P energy: -17.448 tors. eta vs tors. theta energy: -30.458 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 349 Temperature: 1.300000 Total energy: -374.546452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.546452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.546452 (E_RNA) where: Base-Base interactions energy: -231.887 where: short stacking energy: -96.832 Base-Backbone interact. energy: -0.590 local terms energy: -142.069879 where: bonds (distance) C4'-P energy: -39.122 bonds (distance) P-C4' energy: -25.678 flat angles C4'-P-C4' energy: -45.652 flat angles P-C4'-P energy: -20.859 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: 10, replica: 5 ===================================== Write number: 349 Temperature: 1.350000 Total energy: -204.559960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.559960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.559960 (E_RNA) where: Base-Base interactions energy: -71.211 where: short stacking energy: -58.743 Base-Backbone interact. energy: -0.433 local terms energy: -132.915721 where: bonds (distance) C4'-P energy: -33.856 bonds (distance) P-C4' energy: -39.891 flat angles C4'-P-C4' energy: -31.616 flat angles P-C4'-P energy: -23.530 tors. eta vs tors. theta energy: -4.023 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 350 Temperature: 0.900000 Total energy: -770.408336 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.408336 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.408336 (E_RNA) where: Base-Base interactions energy: -529.979 where: short stacking energy: -219.371 Base-Backbone interact. energy: 0.359 local terms energy: -240.788486 where: bonds (distance) C4'-P energy: -48.792 bonds (distance) P-C4' energy: -47.387 flat angles C4'-P-C4' energy: -43.257 flat angles P-C4'-P energy: -35.694 tors. eta vs tors. theta energy: -65.659 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: 2, replica: 8 ===================================== Write number: 350 Temperature: 0.950000 Total energy: -744.676057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.676057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.676057 (E_RNA) where: Base-Base interactions energy: -521.931 where: short stacking energy: -217.448 Base-Backbone interact. energy: -0.920 local terms energy: -221.824812 where: bonds (distance) C4'-P energy: -33.670 bonds (distance) P-C4' energy: -42.509 flat angles C4'-P-C4' energy: -47.460 flat angles P-C4'-P energy: -36.846 tors. eta vs tors. theta energy: -61.341 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: 3, replica: 6 ===================================== Write number: 350 Temperature: 1.000000 Total energy: -734.435392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.435392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.435392 (E_RNA) where: Base-Base interactions energy: -493.025 where: short stacking energy: -222.672 Base-Backbone interact. energy: 0.254 local terms energy: -241.664251 where: bonds (distance) C4'-P energy: -48.120 bonds (distance) P-C4' energy: -51.543 flat angles C4'-P-C4' energy: -48.590 flat angles P-C4'-P energy: -27.316 tors. eta vs tors. theta energy: -66.095 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: 10 ===================================== Write number: 350 Temperature: 1.050000 Total energy: -676.074392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.074392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.074392 (E_RNA) where: Base-Base interactions energy: -454.186 where: short stacking energy: -207.480 Base-Backbone interact. energy: -0.665 local terms energy: -221.224036 where: bonds (distance) C4'-P energy: -50.701 bonds (distance) P-C4' energy: -45.314 flat angles C4'-P-C4' energy: -41.563 flat angles P-C4'-P energy: -28.938 tors. eta vs tors. theta energy: -54.708 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: 5, replica: 4 ===================================== Write number: 350 Temperature: 1.100000 Total energy: -650.358491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.358491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.358491 (E_RNA) where: Base-Base interactions energy: -441.113 where: short stacking energy: -212.803 Base-Backbone interact. energy: -1.163 local terms energy: -208.082048 where: bonds (distance) C4'-P energy: -38.452 bonds (distance) P-C4' energy: -38.548 flat angles C4'-P-C4' energy: -38.141 flat angles P-C4'-P energy: -34.448 tors. eta vs tors. theta energy: -58.494 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: 9 ===================================== Write number: 350 Temperature: 1.150000 Total energy: -633.013075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.013075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.013075 (E_RNA) where: Base-Base interactions energy: -423.737 where: short stacking energy: -168.944 Base-Backbone interact. energy: -0.414 local terms energy: -208.861926 where: bonds (distance) C4'-P energy: -44.368 bonds (distance) P-C4' energy: -36.702 flat angles C4'-P-C4' energy: -49.177 flat angles P-C4'-P energy: -35.396 tors. eta vs tors. theta energy: -43.218 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: 7, replica: 2 ===================================== Write number: 350 Temperature: 1.200000 Total energy: -493.910232 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.910232 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.910232 (E_RNA) where: Base-Base interactions energy: -314.232 where: short stacking energy: -141.336 Base-Backbone interact. energy: -1.852 local terms energy: -177.825829 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -44.080 flat angles C4'-P-C4' energy: -35.984 flat angles P-C4'-P energy: -26.386 tors. eta vs tors. theta energy: -30.550 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: 8, replica: 7 ===================================== Write number: 350 Temperature: 1.250000 Total energy: -420.073720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -420.073720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -420.073720 (E_RNA) where: Base-Base interactions energy: -268.258 where: short stacking energy: -117.960 Base-Backbone interact. energy: -0.654 local terms energy: -151.161796 where: bonds (distance) C4'-P energy: -31.722 bonds (distance) P-C4' energy: -40.027 flat angles C4'-P-C4' energy: -35.246 flat angles P-C4'-P energy: -26.097 tors. eta vs tors. theta energy: -18.069 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: 9, replica: 1 ===================================== Write number: 350 Temperature: 1.300000 Total energy: -305.894786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.894786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.894786 (E_RNA) where: Base-Base interactions energy: -167.477 where: short stacking energy: -70.023 Base-Backbone interact. energy: 0.345 local terms energy: -138.761900 where: bonds (distance) C4'-P energy: -32.461 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -44.562 flat angles P-C4'-P energy: -30.732 tors. eta vs tors. theta energy: 13.776 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: 10, replica: 5 ===================================== Write number: 350 Temperature: 1.350000 Total energy: -217.091959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.091959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.091959 (E_RNA) where: Base-Base interactions energy: -90.596 where: short stacking energy: -80.757 Base-Backbone interact. energy: 2.237 local terms energy: -128.732662 where: bonds (distance) C4'-P energy: -38.795 bonds (distance) P-C4' energy: -42.529 flat angles C4'-P-C4' energy: -34.140 flat angles P-C4'-P energy: -15.739 tors. eta vs tors. theta energy: 2.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 351 Temperature: 0.900000 Total energy: -770.970955 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.970955 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.970955 (E_RNA) where: Base-Base interactions energy: -515.885 where: short stacking energy: -229.353 Base-Backbone interact. energy: -0.517 local terms energy: -254.568936 where: bonds (distance) C4'-P energy: -48.105 bonds (distance) P-C4' energy: -42.237 flat angles C4'-P-C4' energy: -55.738 flat angles P-C4'-P energy: -40.153 tors. eta vs tors. theta energy: -68.337 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: 2, replica: 8 ===================================== Write number: 351 Temperature: 0.950000 Total energy: -744.956404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.956404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.956404 (E_RNA) where: Base-Base interactions energy: -506.677 where: short stacking energy: -220.644 Base-Backbone interact. energy: -0.292 local terms energy: -237.987136 where: bonds (distance) C4'-P energy: -39.709 bonds (distance) P-C4' energy: -44.573 flat angles C4'-P-C4' energy: -51.473 flat angles P-C4'-P energy: -36.185 tors. eta vs tors. theta energy: -66.046 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: 3, replica: 6 ===================================== Write number: 351 Temperature: 1.000000 Total energy: -724.000376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.000376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.000376 (E_RNA) where: Base-Base interactions energy: -481.194 where: short stacking energy: -230.058 Base-Backbone interact. energy: -0.076 local terms energy: -242.730353 where: bonds (distance) C4'-P energy: -43.964 bonds (distance) P-C4' energy: -46.745 flat angles C4'-P-C4' energy: -49.252 flat angles P-C4'-P energy: -29.937 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: 4, replica: 4 ===================================== Write number: 351 Temperature: 1.050000 Total energy: -671.597891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.597891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.597891 (E_RNA) where: Base-Base interactions energy: -431.996 where: short stacking energy: -204.505 Base-Backbone interact. energy: 0.240 local terms energy: -239.842068 where: bonds (distance) C4'-P energy: -45.184 bonds (distance) P-C4' energy: -51.080 flat angles C4'-P-C4' energy: -46.875 flat angles P-C4'-P energy: -39.376 tors. eta vs tors. theta energy: -57.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 351 Temperature: 1.100000 Total energy: -654.314656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.314656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.314656 (E_RNA) where: Base-Base interactions energy: -442.796 where: short stacking energy: -195.883 Base-Backbone interact. energy: 0.515 local terms energy: -212.033488 where: bonds (distance) C4'-P energy: -33.488 bonds (distance) P-C4' energy: -53.591 flat angles C4'-P-C4' energy: -46.303 flat angles P-C4'-P energy: -19.753 tors. eta vs tors. theta energy: -58.899 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: 6, replica: 9 ===================================== Write number: 351 Temperature: 1.150000 Total energy: -628.368775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.368775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.368775 (E_RNA) where: Base-Base interactions energy: -440.447 where: short stacking energy: -181.076 Base-Backbone interact. energy: 0.496 local terms energy: -188.417610 where: bonds (distance) C4'-P energy: -37.745 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -48.546 flat angles P-C4'-P energy: -25.406 tors. eta vs tors. theta energy: -43.005 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: 7, replica: 2 ===================================== Write number: 351 Temperature: 1.200000 Total energy: -473.970721 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.970721 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.970721 (E_RNA) where: Base-Base interactions energy: -307.019 where: short stacking energy: -116.078 Base-Backbone interact. energy: 3.311 local terms energy: -170.262799 where: bonds (distance) C4'-P energy: -37.037 bonds (distance) P-C4' energy: -42.664 flat angles C4'-P-C4' energy: -34.496 flat angles P-C4'-P energy: -31.371 tors. eta vs tors. theta energy: -24.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 351 Temperature: 1.250000 Total energy: -441.323531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -441.323531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -441.323531 (E_RNA) where: Base-Base interactions energy: -283.637 where: short stacking energy: -134.031 Base-Backbone interact. energy: -0.324 local terms energy: -157.362557 where: bonds (distance) C4'-P energy: -35.785 bonds (distance) P-C4' energy: -41.172 flat angles C4'-P-C4' energy: -30.232 flat angles P-C4'-P energy: -15.332 tors. eta vs tors. theta energy: -34.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 351 Temperature: 1.300000 Total energy: -344.755993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.755993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.755993 (E_RNA) where: Base-Base interactions energy: -203.190 where: short stacking energy: -119.367 Base-Backbone interact. energy: -0.555 local terms energy: -141.011329 where: bonds (distance) C4'-P energy: -21.784 bonds (distance) P-C4' energy: -43.323 flat angles C4'-P-C4' energy: -45.616 flat angles P-C4'-P energy: -19.407 tors. eta vs tors. theta energy: -10.882 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 351 Temperature: 1.350000 Total energy: -197.695666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.695666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.695666 (E_RNA) where: Base-Base interactions energy: -82.050 where: short stacking energy: -59.088 Base-Backbone interact. energy: -1.402 local terms energy: -114.244371 where: bonds (distance) C4'-P energy: -34.756 bonds (distance) P-C4' energy: -38.296 flat angles C4'-P-C4' energy: -35.887 flat angles P-C4'-P energy: -10.616 tors. eta vs tors. theta energy: 5.310 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 352 Temperature: 0.900000 Total energy: -769.332230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.332230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.332230 (E_RNA) where: Base-Base interactions energy: -538.661 where: short stacking energy: -212.831 Base-Backbone interact. energy: -1.810 local terms energy: -228.861157 where: bonds (distance) C4'-P energy: -40.710 bonds (distance) P-C4' energy: -44.255 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -35.480 tors. eta vs tors. theta energy: -60.203 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: 8 ===================================== Write number: 352 Temperature: 0.950000 Total energy: -733.375505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.375505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.375505 (E_RNA) where: Base-Base interactions energy: -496.401 where: short stacking energy: -214.190 Base-Backbone interact. energy: -0.742 local terms energy: -236.232136 where: bonds (distance) C4'-P energy: -45.386 bonds (distance) P-C4' energy: -48.785 flat angles C4'-P-C4' energy: -40.433 flat angles P-C4'-P energy: -40.182 tors. eta vs tors. theta energy: -61.446 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: 352 Temperature: 1.000000 Total energy: -730.326339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.326339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.326339 (E_RNA) where: Base-Base interactions energy: -488.976 where: short stacking energy: -209.743 Base-Backbone interact. energy: -0.483 local terms energy: -240.866512 where: bonds (distance) C4'-P energy: -44.015 bonds (distance) P-C4' energy: -44.827 flat angles C4'-P-C4' energy: -53.278 flat angles P-C4'-P energy: -35.888 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: 4, replica: 4 ===================================== Write number: 352 Temperature: 1.050000 Total energy: -676.414838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.414838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.414838 (E_RNA) where: Base-Base interactions energy: -452.959 where: short stacking energy: -195.824 Base-Backbone interact. energy: -1.111 local terms energy: -222.345465 where: bonds (distance) C4'-P energy: -37.957 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -48.694 flat angles P-C4'-P energy: -22.495 tors. eta vs tors. theta energy: -69.349 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 352 Temperature: 1.100000 Total energy: -650.094190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.094190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.094190 (E_RNA) where: Base-Base interactions energy: -438.311 where: short stacking energy: -206.115 Base-Backbone interact. energy: -0.010 local terms energy: -211.773579 where: bonds (distance) C4'-P energy: -32.671 bonds (distance) P-C4' energy: -41.807 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -32.098 tors. eta vs tors. theta energy: -60.424 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: 6, replica: 9 ===================================== Write number: 352 Temperature: 1.150000 Total energy: -604.958391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.958391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.958391 (E_RNA) where: Base-Base interactions energy: -399.484 where: short stacking energy: -181.133 Base-Backbone interact. energy: -0.150 local terms energy: -205.323712 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -39.578 flat angles C4'-P-C4' energy: -43.924 flat angles P-C4'-P energy: -26.795 tors. eta vs tors. theta energy: -50.912 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 352 Temperature: 1.200000 Total energy: -468.858806 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.858806 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.858806 (E_RNA) where: Base-Base interactions energy: -300.651 where: short stacking energy: -141.736 Base-Backbone interact. energy: 1.069 local terms energy: -169.277324 where: bonds (distance) C4'-P energy: -38.150 bonds (distance) P-C4' energy: -34.526 flat angles C4'-P-C4' energy: -39.798 flat angles P-C4'-P energy: -31.802 tors. eta vs tors. theta energy: -25.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 352 Temperature: 1.250000 Total energy: -414.086215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.086215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.086215 (E_RNA) where: Base-Base interactions energy: -251.984 where: short stacking energy: -104.179 Base-Backbone interact. energy: 0.910 local terms energy: -163.012091 where: bonds (distance) C4'-P energy: -41.320 bonds (distance) P-C4' energy: -41.119 flat angles C4'-P-C4' energy: -34.280 flat angles P-C4'-P energy: -24.257 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: 1 ===================================== Write number: 352 Temperature: 1.300000 Total energy: -348.015952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -348.015952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -348.015952 (E_RNA) where: Base-Base interactions energy: -198.344 where: short stacking energy: -103.684 Base-Backbone interact. energy: -0.418 local terms energy: -149.253797 where: bonds (distance) C4'-P energy: -32.632 bonds (distance) P-C4' energy: -40.736 flat angles C4'-P-C4' energy: -42.318 flat angles P-C4'-P energy: -17.534 tors. eta vs tors. theta energy: -16.033 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: 10, replica: 5 ===================================== Write number: 352 Temperature: 1.350000 Total energy: -202.627384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.627384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.627384 (E_RNA) where: Base-Base interactions energy: -73.281 where: short stacking energy: -71.643 Base-Backbone interact. energy: 1.560 local terms energy: -130.906406 where: bonds (distance) C4'-P energy: -28.094 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -41.567 flat angles P-C4'-P energy: -16.342 tors. eta vs tors. theta energy: -1.680 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 353 Temperature: 0.900000 Total energy: -774.259653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.259653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.259653 (E_RNA) where: Base-Base interactions energy: -540.436 where: short stacking energy: -214.927 Base-Backbone interact. energy: -0.784 local terms energy: -233.039534 where: bonds (distance) C4'-P energy: -40.371 bonds (distance) P-C4' energy: -50.397 flat angles C4'-P-C4' energy: -45.728 flat angles P-C4'-P energy: -36.834 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: 2, replica: 6 ===================================== Write number: 353 Temperature: 0.950000 Total energy: -725.670598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.670598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.670598 (E_RNA) where: Base-Base interactions energy: -487.616 where: short stacking energy: -229.951 Base-Backbone interact. energy: -0.273 local terms energy: -237.782279 where: bonds (distance) C4'-P energy: -37.799 bonds (distance) P-C4' energy: -44.174 flat angles C4'-P-C4' energy: -48.045 flat angles P-C4'-P energy: -35.710 tors. eta vs tors. theta energy: -72.055 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: 8 ===================================== Write number: 353 Temperature: 1.000000 Total energy: -730.867519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.867519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.867519 (E_RNA) where: Base-Base interactions energy: -508.080 where: short stacking energy: -223.448 Base-Backbone interact. energy: 0.308 local terms energy: -223.095657 where: bonds (distance) C4'-P energy: -36.973 bonds (distance) P-C4' energy: -41.047 flat angles C4'-P-C4' energy: -51.076 flat angles P-C4'-P energy: -32.654 tors. eta vs tors. theta energy: -61.346 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: 4, replica: 4 ===================================== Write number: 353 Temperature: 1.050000 Total energy: -666.636377 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.636377 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.636377 (E_RNA) where: Base-Base interactions energy: -455.022 where: short stacking energy: -197.806 Base-Backbone interact. energy: -0.463 local terms energy: -211.150962 where: bonds (distance) C4'-P energy: -40.587 bonds (distance) P-C4' energy: -40.256 flat angles C4'-P-C4' energy: -46.430 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: -62.089 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: 10 ===================================== Write number: 353 Temperature: 1.100000 Total energy: -600.314070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.314070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.314070 (E_RNA) where: Base-Base interactions energy: -387.815 where: short stacking energy: -167.862 Base-Backbone interact. energy: -2.565 local terms energy: -209.933843 where: bonds (distance) C4'-P energy: -38.695 bonds (distance) P-C4' energy: -47.013 flat angles C4'-P-C4' energy: -44.978 flat angles P-C4'-P energy: -33.911 tors. eta vs tors. theta energy: -45.337 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: 6, replica: 9 ===================================== Write number: 353 Temperature: 1.150000 Total energy: -613.671326 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.671326 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.671326 (E_RNA) where: Base-Base interactions energy: -423.220 where: short stacking energy: -161.384 Base-Backbone interact. energy: -0.191 local terms energy: -190.259492 where: bonds (distance) C4'-P energy: -43.380 bonds (distance) P-C4' energy: -40.349 flat angles C4'-P-C4' energy: -35.002 flat angles P-C4'-P energy: -32.468 tors. eta vs tors. theta energy: -39.060 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: 2 ===================================== Write number: 353 Temperature: 1.200000 Total energy: -465.967575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.967575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.967575 (E_RNA) where: Base-Base interactions energy: -295.748 where: short stacking energy: -130.801 Base-Backbone interact. energy: -0.049 local terms energy: -170.170622 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -36.470 flat angles C4'-P-C4' energy: -45.350 flat angles P-C4'-P energy: -27.971 tors. eta vs tors. theta energy: -19.761 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: 7 ===================================== Write number: 353 Temperature: 1.250000 Total energy: -405.346757 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -405.346757 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -405.346757 (E_RNA) where: Base-Base interactions energy: -245.228 where: short stacking energy: -101.036 Base-Backbone interact. energy: 5.409 local terms energy: -165.527754 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -35.654 flat angles C4'-P-C4' energy: -43.225 flat angles P-C4'-P energy: -26.796 tors. eta vs tors. theta energy: -17.619 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: 1 ===================================== Write number: 353 Temperature: 1.300000 Total energy: -327.958384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.958384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.958384 (E_RNA) where: Base-Base interactions energy: -194.619 where: short stacking energy: -113.874 Base-Backbone interact. energy: 1.078 local terms energy: -134.416743 where: bonds (distance) C4'-P energy: -39.935 bonds (distance) P-C4' energy: -41.886 flat angles C4'-P-C4' energy: -30.014 flat angles P-C4'-P energy: -13.935 tors. eta vs tors. theta energy: -8.647 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: 10, replica: 5 ===================================== Write number: 353 Temperature: 1.350000 Total energy: -206.183104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.183104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.183104 (E_RNA) where: Base-Base interactions energy: -70.249 where: short stacking energy: -57.551 Base-Backbone interact. energy: -0.774 local terms energy: -135.160853 where: bonds (distance) C4'-P energy: -36.362 bonds (distance) P-C4' energy: -41.378 flat angles C4'-P-C4' energy: -34.544 flat angles P-C4'-P energy: -24.539 tors. eta vs tors. theta energy: 1.662 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: 3 ===================================== Write number: 354 Temperature: 0.900000 Total energy: -777.870787 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -777.870787 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -777.870787 (E_RNA) where: Base-Base interactions energy: -554.943 where: short stacking energy: -222.878 Base-Backbone interact. energy: -0.255 local terms energy: -222.673036 where: bonds (distance) C4'-P energy: -38.131 bonds (distance) P-C4' energy: -47.932 flat angles C4'-P-C4' energy: -46.558 flat angles P-C4'-P energy: -32.454 tors. eta vs tors. theta energy: -57.597 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 354 Temperature: 0.950000 Total energy: -732.838127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.838127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.838127 (E_RNA) where: Base-Base interactions energy: -494.740 where: short stacking energy: -228.437 Base-Backbone interact. energy: -1.719 local terms energy: -236.379379 where: bonds (distance) C4'-P energy: -38.735 bonds (distance) P-C4' energy: -43.505 flat angles C4'-P-C4' energy: -50.338 flat angles P-C4'-P energy: -36.150 tors. eta vs tors. theta energy: -67.651 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: 8 ===================================== Write number: 354 Temperature: 1.000000 Total energy: -720.480619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.480619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.480619 (E_RNA) where: Base-Base interactions energy: -493.935 where: short stacking energy: -217.226 Base-Backbone interact. energy: -0.926 local terms energy: -225.619111 where: bonds (distance) C4'-P energy: -43.271 bonds (distance) P-C4' energy: -44.277 flat angles C4'-P-C4' energy: -44.026 flat angles P-C4'-P energy: -30.602 tors. eta vs tors. theta energy: -63.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 354 Temperature: 1.050000 Total energy: -674.882353 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.882353 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.882353 (E_RNA) where: Base-Base interactions energy: -465.522 where: short stacking energy: -207.918 Base-Backbone interact. energy: 2.376 local terms energy: -211.736323 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -48.698 flat angles C4'-P-C4' energy: -40.961 flat angles P-C4'-P energy: -29.676 tors. eta vs tors. theta energy: -56.801 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: 5, replica: 10 ===================================== Write number: 354 Temperature: 1.100000 Total energy: -623.553753 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.553753 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.553753 (E_RNA) where: Base-Base interactions energy: -428.325 where: short stacking energy: -196.778 Base-Backbone interact. energy: -0.768 local terms energy: -194.460582 where: bonds (distance) C4'-P energy: -37.045 bonds (distance) P-C4' energy: -39.384 flat angles C4'-P-C4' energy: -48.461 flat angles P-C4'-P energy: -24.760 tors. eta vs tors. theta energy: -44.811 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: 6, replica: 9 ===================================== Write number: 354 Temperature: 1.150000 Total energy: -582.799095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.799095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.799095 (E_RNA) where: Base-Base interactions energy: -394.252 where: short stacking energy: -163.275 Base-Backbone interact. energy: -2.182 local terms energy: -186.364862 where: bonds (distance) C4'-P energy: -37.074 bonds (distance) P-C4' energy: -43.452 flat angles C4'-P-C4' energy: -43.772 flat angles P-C4'-P energy: -29.813 tors. eta vs tors. theta energy: -32.254 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: 2 ===================================== Write number: 354 Temperature: 1.200000 Total energy: -454.961883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -454.961883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -454.961883 (E_RNA) where: Base-Base interactions energy: -283.100 where: short stacking energy: -118.213 Base-Backbone interact. energy: 0.546 local terms energy: -172.407965 where: bonds (distance) C4'-P energy: -39.828 bonds (distance) P-C4' energy: -41.302 flat angles C4'-P-C4' energy: -38.041 flat angles P-C4'-P energy: -28.088 tors. eta vs tors. theta energy: -25.149 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 354 Temperature: 1.250000 Total energy: -399.044768 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -399.044768 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -399.044768 (E_RNA) where: Base-Base interactions energy: -244.196 where: short stacking energy: -102.653 Base-Backbone interact. energy: 1.495 local terms energy: -156.344081 where: bonds (distance) C4'-P energy: -29.282 bonds (distance) P-C4' energy: -37.647 flat angles C4'-P-C4' energy: -41.869 flat angles P-C4'-P energy: -21.168 tors. eta vs tors. theta energy: -26.378 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 354 Temperature: 1.300000 Total energy: -314.728756 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -314.728756 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -314.728756 (E_RNA) where: Base-Base interactions energy: -184.052 where: short stacking energy: -94.853 Base-Backbone interact. energy: -1.027 local terms energy: -129.649826 where: bonds (distance) C4'-P energy: -33.067 bonds (distance) P-C4' energy: -35.571 flat angles C4'-P-C4' energy: -33.790 flat angles P-C4'-P energy: -23.960 tors. eta vs tors. theta energy: -3.262 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 354 Temperature: 1.350000 Total energy: -193.565349 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.565349 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.565349 (E_RNA) where: Base-Base interactions energy: -63.661 where: short stacking energy: -58.018 Base-Backbone interact. energy: -0.515 local terms energy: -129.388721 where: bonds (distance) C4'-P energy: -44.164 bonds (distance) P-C4' energy: -36.447 flat angles C4'-P-C4' energy: -30.897 flat angles P-C4'-P energy: -16.215 tors. eta vs tors. theta energy: -1.667 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: 355 Temperature: 0.900000 Total energy: -759.384775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.384775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.384775 (E_RNA) where: Base-Base interactions energy: -532.286 where: short stacking energy: -236.234 Base-Backbone interact. energy: -0.838 local terms energy: -226.260669 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -47.217 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -41.560 tors. eta vs tors. theta energy: -58.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 355 Temperature: 0.950000 Total energy: -754.903796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -754.903796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -754.903796 (E_RNA) where: Base-Base interactions energy: -506.863 where: short stacking energy: -227.016 Base-Backbone interact. energy: -0.397 local terms energy: -247.643234 where: bonds (distance) C4'-P energy: -46.405 bonds (distance) P-C4' energy: -47.933 flat angles C4'-P-C4' energy: -50.559 flat angles P-C4'-P energy: -34.697 tors. eta vs tors. theta energy: -68.050 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: 3, replica: 8 ===================================== Write number: 355 Temperature: 1.000000 Total energy: -712.269386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.269386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.269386 (E_RNA) where: Base-Base interactions energy: -494.737 where: short stacking energy: -209.177 Base-Backbone interact. energy: -0.782 local terms energy: -216.750957 where: bonds (distance) C4'-P energy: -41.778 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -42.955 flat angles P-C4'-P energy: -21.829 tors. eta vs tors. theta energy: -62.724 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: 4, replica: 4 ===================================== Write number: 355 Temperature: 1.050000 Total energy: -656.952832 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.952832 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.952832 (E_RNA) where: Base-Base interactions energy: -447.220 where: short stacking energy: -207.996 Base-Backbone interact. energy: -0.314 local terms energy: -209.418903 where: bonds (distance) C4'-P energy: -44.119 bonds (distance) P-C4' energy: -37.440 flat angles C4'-P-C4' energy: -47.745 flat angles P-C4'-P energy: -18.893 tors. eta vs tors. theta energy: -61.221 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: 5, replica: 10 ===================================== Write number: 355 Temperature: 1.100000 Total energy: -607.312644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.312644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.312644 (E_RNA) where: Base-Base interactions energy: -405.394 where: short stacking energy: -168.806 Base-Backbone interact. energy: -1.994 local terms energy: -199.924799 where: bonds (distance) C4'-P energy: -39.103 bonds (distance) P-C4' energy: -42.547 flat angles C4'-P-C4' energy: -45.752 flat angles P-C4'-P energy: -30.865 tors. eta vs tors. theta energy: -41.658 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 355 Temperature: 1.150000 Total energy: -586.767111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.767111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.767111 (E_RNA) where: Base-Base interactions energy: -403.288 where: short stacking energy: -196.943 Base-Backbone interact. energy: 0.048 local terms energy: -183.527461 where: bonds (distance) C4'-P energy: -39.560 bonds (distance) P-C4' energy: -45.341 flat angles C4'-P-C4' energy: -34.907 flat angles P-C4'-P energy: -18.725 tors. eta vs tors. theta energy: -44.995 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: 7, replica: 2 ===================================== Write number: 355 Temperature: 1.200000 Total energy: -466.877551 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -466.877551 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -466.877551 (E_RNA) where: Base-Base interactions energy: -282.101 where: short stacking energy: -120.735 Base-Backbone interact. energy: -0.757 local terms energy: -184.019445 where: bonds (distance) C4'-P energy: -42.066 bonds (distance) P-C4' energy: -44.797 flat angles C4'-P-C4' energy: -49.134 flat angles P-C4'-P energy: -21.543 tors. eta vs tors. theta energy: -26.480 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: 355 Temperature: 1.250000 Total energy: -403.584130 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.584130 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.584130 (E_RNA) where: Base-Base interactions energy: -245.014 where: short stacking energy: -116.831 Base-Backbone interact. energy: -0.401 local terms energy: -158.169154 where: bonds (distance) C4'-P energy: -44.975 bonds (distance) P-C4' energy: -39.141 flat angles C4'-P-C4' energy: -39.204 flat angles P-C4'-P energy: -21.134 tors. eta vs tors. theta energy: -13.715 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 355 Temperature: 1.300000 Total energy: -238.399309 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.399309 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.399309 (E_RNA) where: Base-Base interactions energy: -100.689 where: short stacking energy: -64.398 Base-Backbone interact. energy: 1.498 local terms energy: -139.208510 where: bonds (distance) C4'-P energy: -40.287 bonds (distance) P-C4' energy: -40.604 flat angles C4'-P-C4' energy: -38.073 flat angles P-C4'-P energy: -24.742 tors. eta vs tors. theta energy: 4.498 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: 10, replica: 5 ===================================== Write number: 355 Temperature: 1.350000 Total energy: -211.365206 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.365206 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.365206 (E_RNA) where: Base-Base interactions energy: -73.019 where: short stacking energy: -72.453 Base-Backbone interact. energy: -0.602 local terms energy: -137.744907 where: bonds (distance) C4'-P energy: -49.283 bonds (distance) P-C4' energy: -38.537 flat angles C4'-P-C4' energy: -34.661 flat angles P-C4'-P energy: -16.755 tors. eta vs tors. theta energy: 1.492 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: 356 Temperature: 0.900000 Total energy: -771.297444 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.297444 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.297444 (E_RNA) where: Base-Base interactions energy: -516.860 where: short stacking energy: -246.804 Base-Backbone interact. energy: 0.138 local terms energy: -254.576375 where: bonds (distance) C4'-P energy: -54.396 bonds (distance) P-C4' energy: -44.853 flat angles C4'-P-C4' energy: -48.483 flat angles P-C4'-P energy: -30.578 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: 356 Temperature: 0.950000 Total energy: -749.784897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.784897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.784897 (E_RNA) where: Base-Base interactions energy: -526.327 where: short stacking energy: -206.889 Base-Backbone interact. energy: -1.111 local terms energy: -222.347031 where: bonds (distance) C4'-P energy: -45.625 bonds (distance) P-C4' energy: -43.218 flat angles C4'-P-C4' energy: -45.756 flat angles P-C4'-P energy: -30.359 tors. eta vs tors. theta energy: -57.389 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: 3, replica: 8 ===================================== Write number: 356 Temperature: 1.000000 Total energy: -727.657402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.657402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.657402 (E_RNA) where: Base-Base interactions energy: -496.075 where: short stacking energy: -214.933 Base-Backbone interact. energy: 0.012 local terms energy: -231.594750 where: bonds (distance) C4'-P energy: -38.170 bonds (distance) P-C4' energy: -46.400 flat angles C4'-P-C4' energy: -47.388 flat angles P-C4'-P energy: -31.843 tors. eta vs tors. theta energy: -67.794 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 4 ===================================== Write number: 356 Temperature: 1.050000 Total energy: -630.265841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.265841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.265841 (E_RNA) where: Base-Base interactions energy: -416.320 where: short stacking energy: -197.719 Base-Backbone interact. energy: -0.510 local terms energy: -213.435912 where: bonds (distance) C4'-P energy: -39.758 bonds (distance) P-C4' energy: -39.371 flat angles C4'-P-C4' energy: -49.555 flat angles P-C4'-P energy: -28.865 tors. eta vs tors. theta energy: -55.888 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: 9 ===================================== Write number: 356 Temperature: 1.100000 Total energy: -617.172285 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.172285 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.172285 (E_RNA) where: Base-Base interactions energy: -409.081 where: short stacking energy: -177.316 Base-Backbone interact. energy: -1.123 local terms energy: -206.968289 where: bonds (distance) C4'-P energy: -36.063 bonds (distance) P-C4' energy: -44.018 flat angles C4'-P-C4' energy: -51.105 flat angles P-C4'-P energy: -27.246 tors. eta vs tors. theta energy: -48.536 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: 6, replica: 10 ===================================== Write number: 356 Temperature: 1.150000 Total energy: -562.425559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -562.425559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -562.425559 (E_RNA) where: Base-Base interactions energy: -363.401 where: short stacking energy: -171.531 Base-Backbone interact. energy: 0.471 local terms energy: -199.494771 where: bonds (distance) C4'-P energy: -36.314 bonds (distance) P-C4' energy: -45.979 flat angles C4'-P-C4' energy: -46.415 flat angles P-C4'-P energy: -28.773 tors. eta vs tors. theta energy: -42.015 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 356 Temperature: 1.200000 Total energy: -494.195138 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.195138 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.195138 (E_RNA) where: Base-Base interactions energy: -306.454 where: short stacking energy: -148.080 Base-Backbone interact. energy: -1.281 local terms energy: -186.459840 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -43.608 flat angles C4'-P-C4' energy: -38.721 flat angles P-C4'-P energy: -29.713 tors. eta vs tors. theta energy: -33.449 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: 8, replica: 7 ===================================== Write number: 356 Temperature: 1.250000 Total energy: -411.803099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -411.803099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -411.803099 (E_RNA) where: Base-Base interactions energy: -247.720 where: short stacking energy: -116.848 Base-Backbone interact. energy: -1.291 local terms energy: -162.791941 where: bonds (distance) C4'-P energy: -37.822 bonds (distance) P-C4' energy: -40.771 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -23.775 tors. eta vs tors. theta energy: -19.043 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 356 Temperature: 1.300000 Total energy: -232.246091 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.246091 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.246091 (E_RNA) where: Base-Base interactions energy: -104.120 where: short stacking energy: -94.409 Base-Backbone interact. energy: -0.059 local terms energy: -128.067062 where: bonds (distance) C4'-P energy: -46.686 bonds (distance) P-C4' energy: -39.418 flat angles C4'-P-C4' energy: -25.518 flat angles P-C4'-P energy: -1.954 tors. eta vs tors. theta energy: -14.491 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: 10, replica: 5 ===================================== Write number: 356 Temperature: 1.350000 Total energy: -178.827535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -178.827535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -178.827535 (E_RNA) where: Base-Base interactions energy: -47.835 where: short stacking energy: -36.069 Base-Backbone interact. energy: -1.085 local terms energy: -129.908399 where: bonds (distance) C4'-P energy: -40.234 bonds (distance) P-C4' energy: -45.604 flat angles C4'-P-C4' energy: -31.139 flat angles P-C4'-P energy: -22.409 tors. eta vs tors. theta energy: 9.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 357 Temperature: 0.900000 Total energy: -772.174333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.174333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.174333 (E_RNA) where: Base-Base interactions energy: -512.166 where: short stacking energy: -228.636 Base-Backbone interact. energy: -0.343 local terms energy: -259.665352 where: bonds (distance) C4'-P energy: -47.644 bonds (distance) P-C4' energy: -47.601 flat angles C4'-P-C4' energy: -50.977 flat angles P-C4'-P energy: -36.743 tors. eta vs tors. theta energy: -76.700 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: 2, replica: 3 ===================================== Write number: 357 Temperature: 0.950000 Total energy: -767.562897 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.562897 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.562897 (E_RNA) where: Base-Base interactions energy: -545.250 where: short stacking energy: -215.559 Base-Backbone interact. energy: -1.833 local terms energy: -220.480247 where: bonds (distance) C4'-P energy: -49.218 bonds (distance) P-C4' energy: -45.856 flat angles C4'-P-C4' energy: -39.189 flat angles P-C4'-P energy: -28.624 tors. eta vs tors. theta energy: -57.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 357 Temperature: 1.000000 Total energy: -725.719219 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.719219 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.719219 (E_RNA) where: Base-Base interactions energy: -492.365 where: short stacking energy: -211.886 Base-Backbone interact. energy: -0.234 local terms energy: -233.119607 where: bonds (distance) C4'-P energy: -47.484 bonds (distance) P-C4' energy: -47.199 flat angles C4'-P-C4' energy: -44.965 flat angles P-C4'-P energy: -32.440 tors. eta vs tors. theta energy: -61.032 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: 4 ===================================== Write number: 357 Temperature: 1.050000 Total energy: -626.033243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.033243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.033243 (E_RNA) where: Base-Base interactions energy: -405.941 where: short stacking energy: -185.121 Base-Backbone interact. energy: -0.437 local terms energy: -219.655075 where: bonds (distance) C4'-P energy: -37.557 bonds (distance) P-C4' energy: -50.496 flat angles C4'-P-C4' energy: -49.939 flat angles P-C4'-P energy: -31.618 tors. eta vs tors. theta energy: -50.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 357 Temperature: 1.100000 Total energy: -662.627905 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.627905 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.627905 (E_RNA) where: Base-Base interactions energy: -444.099 where: short stacking energy: -182.732 Base-Backbone interact. energy: -0.395 local terms energy: -218.134279 where: bonds (distance) C4'-P energy: -46.982 bonds (distance) P-C4' energy: -49.931 flat angles C4'-P-C4' energy: -44.061 flat angles P-C4'-P energy: -25.893 tors. eta vs tors. theta energy: -51.268 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: 10 ===================================== Write number: 357 Temperature: 1.150000 Total energy: -565.735554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -565.735554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -565.735554 (E_RNA) where: Base-Base interactions energy: -391.058 where: short stacking energy: -168.254 Base-Backbone interact. energy: 1.528 local terms energy: -176.205990 where: bonds (distance) C4'-P energy: -30.949 bonds (distance) P-C4' energy: -41.960 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -25.789 tors. eta vs tors. theta energy: -37.069 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: 2 ===================================== Write number: 357 Temperature: 1.200000 Total energy: -525.410452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.410452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.410452 (E_RNA) where: Base-Base interactions energy: -351.860 where: short stacking energy: -150.220 Base-Backbone interact. energy: 1.291 local terms energy: -174.841559 where: bonds (distance) C4'-P energy: -44.583 bonds (distance) P-C4' energy: -35.877 flat angles C4'-P-C4' energy: -46.082 flat angles P-C4'-P energy: -17.193 tors. eta vs tors. theta energy: -31.106 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 357 Temperature: 1.250000 Total energy: -442.114939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.114939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.114939 (E_RNA) where: Base-Base interactions energy: -286.492 where: short stacking energy: -123.212 Base-Backbone interact. energy: -1.005 local terms energy: -154.618038 where: bonds (distance) C4'-P energy: -32.465 bonds (distance) P-C4' energy: -36.588 flat angles C4'-P-C4' energy: -33.445 flat angles P-C4'-P energy: -20.811 tors. eta vs tors. theta energy: -31.308 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: 357 Temperature: 1.300000 Total energy: -221.340059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.340059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.340059 (E_RNA) where: Base-Base interactions energy: -93.610 where: short stacking energy: -69.491 Base-Backbone interact. energy: 1.721 local terms energy: -129.450787 where: bonds (distance) C4'-P energy: -37.901 bonds (distance) P-C4' energy: -29.796 flat angles C4'-P-C4' energy: -33.385 flat angles P-C4'-P energy: -31.142 tors. eta vs tors. theta energy: 2.773 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: 5 ===================================== Write number: 357 Temperature: 1.350000 Total energy: -198.109194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.109194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.109194 (E_RNA) where: Base-Base interactions energy: -72.312 where: short stacking energy: -68.511 Base-Backbone interact. energy: -0.320 local terms energy: -125.477739 where: bonds (distance) C4'-P energy: -27.860 bonds (distance) P-C4' energy: -37.522 flat angles C4'-P-C4' energy: -36.143 flat angles P-C4'-P energy: -24.146 tors. eta vs tors. theta energy: 0.194 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 358 Temperature: 0.900000 Total energy: -787.518423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.518423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.518423 (E_RNA) where: Base-Base interactions energy: -537.794 where: short stacking energy: -221.638 Base-Backbone interact. energy: -0.488 local terms energy: -249.235672 where: bonds (distance) C4'-P energy: -49.059 bonds (distance) P-C4' energy: -48.152 flat angles C4'-P-C4' energy: -53.249 flat angles P-C4'-P energy: -31.140 tors. eta vs tors. theta energy: -67.636 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: 6 ===================================== Write number: 358 Temperature: 0.950000 Total energy: -738.707385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.707385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.707385 (E_RNA) where: Base-Base interactions energy: -478.927 where: short stacking energy: -211.228 Base-Backbone interact. energy: -0.806 local terms energy: -258.973876 where: bonds (distance) C4'-P energy: -50.519 bonds (distance) P-C4' energy: -43.658 flat angles C4'-P-C4' energy: -54.661 flat angles P-C4'-P energy: -42.560 tors. eta vs tors. theta energy: -67.576 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: 3, replica: 8 ===================================== Write number: 358 Temperature: 1.000000 Total energy: -723.104608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.104608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.104608 (E_RNA) where: Base-Base interactions energy: -488.767 where: short stacking energy: -220.822 Base-Backbone interact. energy: -0.510 local terms energy: -233.827352 where: bonds (distance) C4'-P energy: -43.895 bonds (distance) P-C4' energy: -44.764 flat angles C4'-P-C4' energy: -49.668 flat angles P-C4'-P energy: -29.802 tors. eta vs tors. theta energy: -65.699 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: 4, replica: 4 ===================================== Write number: 358 Temperature: 1.050000 Total energy: -615.673665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.673665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.673665 (E_RNA) where: Base-Base interactions energy: -407.577 where: short stacking energy: -189.275 Base-Backbone interact. energy: -0.770 local terms energy: -207.325927 where: bonds (distance) C4'-P energy: -44.642 bonds (distance) P-C4' energy: -42.071 flat angles C4'-P-C4' energy: -48.547 flat angles P-C4'-P energy: -21.351 tors. eta vs tors. theta energy: -50.714 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: 358 Temperature: 1.100000 Total energy: -637.458015 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.458015 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.458015 (E_RNA) where: Base-Base interactions energy: -428.777 where: short stacking energy: -192.114 Base-Backbone interact. energy: -0.678 local terms energy: -208.003533 where: bonds (distance) C4'-P energy: -40.361 bonds (distance) P-C4' energy: -42.785 flat angles C4'-P-C4' energy: -42.417 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -48.900 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: 10 ===================================== Write number: 358 Temperature: 1.150000 Total energy: -572.285457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.285457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.285457 (E_RNA) where: Base-Base interactions energy: -373.147 where: short stacking energy: -170.284 Base-Backbone interact. energy: -1.657 local terms energy: -197.481666 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -41.145 flat angles C4'-P-C4' energy: -46.120 flat angles P-C4'-P energy: -21.381 tors. eta vs tors. theta energy: -50.279 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 358 Temperature: 1.200000 Total energy: -545.465814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -545.465814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -545.465814 (E_RNA) where: Base-Base interactions energy: -359.285 where: short stacking energy: -160.010 Base-Backbone interact. energy: -1.522 local terms energy: -184.659276 where: bonds (distance) C4'-P energy: -40.823 bonds (distance) P-C4' energy: -47.358 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -22.492 tors. eta vs tors. theta energy: -34.091 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: 8, replica: 7 ===================================== Write number: 358 Temperature: 1.250000 Total energy: -425.982411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.982411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.982411 (E_RNA) where: Base-Base interactions energy: -271.733 where: short stacking energy: -125.011 Base-Backbone interact. energy: -0.772 local terms energy: -153.477231 where: bonds (distance) C4'-P energy: -39.180 bonds (distance) P-C4' energy: -28.980 flat angles C4'-P-C4' energy: -37.188 flat angles P-C4'-P energy: -26.114 tors. eta vs tors. theta energy: -22.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 358 Temperature: 1.300000 Total energy: -213.747468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.747468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.747468 (E_RNA) where: Base-Base interactions energy: -91.063 where: short stacking energy: -72.840 Base-Backbone interact. energy: -0.389 local terms energy: -122.294600 where: bonds (distance) C4'-P energy: -31.361 bonds (distance) P-C4' energy: -29.129 flat angles C4'-P-C4' energy: -34.270 flat angles P-C4'-P energy: -25.294 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: 10, replica: 1 ===================================== Write number: 358 Temperature: 1.350000 Total energy: -208.268968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.268968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.268968 (E_RNA) where: Base-Base interactions energy: -66.296 where: short stacking energy: -55.682 Base-Backbone interact. energy: 0.386 local terms energy: -142.359250 where: bonds (distance) C4'-P energy: -39.630 bonds (distance) P-C4' energy: -49.145 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -9.239 tors. eta vs tors. theta energy: -4.947 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 359 Temperature: 0.900000 Total energy: -785.096373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.096373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.096373 (E_RNA) where: Base-Base interactions energy: -566.259 where: short stacking energy: -226.333 Base-Backbone interact. energy: -1.235 local terms energy: -217.602386 where: bonds (distance) C4'-P energy: -38.528 bonds (distance) P-C4' energy: -41.413 flat angles C4'-P-C4' energy: -45.848 flat angles P-C4'-P energy: -32.356 tors. eta vs tors. theta energy: -59.458 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: 2, replica: 6 ===================================== Write number: 359 Temperature: 0.950000 Total energy: -751.773930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.773930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.773930 (E_RNA) where: Base-Base interactions energy: -506.695 where: short stacking energy: -239.467 Base-Backbone interact. energy: -0.316 local terms energy: -244.763039 where: bonds (distance) C4'-P energy: -51.151 bonds (distance) P-C4' energy: -40.817 flat angles C4'-P-C4' energy: -53.817 flat angles P-C4'-P energy: -29.331 tors. eta vs tors. theta energy: -69.647 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: 8 ===================================== Write number: 359 Temperature: 1.000000 Total energy: -728.453375 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.453375 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.453375 (E_RNA) where: Base-Base interactions energy: -498.737 where: short stacking energy: -219.342 Base-Backbone interact. energy: -0.641 local terms energy: -229.075446 where: bonds (distance) C4'-P energy: -40.180 bonds (distance) P-C4' energy: -40.098 flat angles C4'-P-C4' energy: -47.386 flat angles P-C4'-P energy: -36.409 tors. eta vs tors. theta energy: -65.002 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: 4, replica: 9 ===================================== Write number: 359 Temperature: 1.050000 Total energy: -685.244312 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.244312 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.244312 (E_RNA) where: Base-Base interactions energy: -457.937 where: short stacking energy: -196.181 Base-Backbone interact. energy: 1.136 local terms energy: -228.443507 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -43.180 flat angles C4'-P-C4' energy: -48.003 flat angles P-C4'-P energy: -37.702 tors. eta vs tors. theta energy: -55.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 359 Temperature: 1.100000 Total energy: -621.706700 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.706700 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.706700 (E_RNA) where: Base-Base interactions energy: -408.190 where: short stacking energy: -183.594 Base-Backbone interact. energy: -0.842 local terms energy: -212.675599 where: bonds (distance) C4'-P energy: -44.352 bonds (distance) P-C4' energy: -44.991 flat angles C4'-P-C4' energy: -40.675 flat angles P-C4'-P energy: -33.151 tors. eta vs tors. theta energy: -49.506 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: 6, replica: 10 ===================================== Write number: 359 Temperature: 1.150000 Total energy: -573.630000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.630000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.630000 (E_RNA) where: Base-Base interactions energy: -369.940 where: short stacking energy: -172.984 Base-Backbone interact. energy: -1.114 local terms energy: -202.575920 where: bonds (distance) C4'-P energy: -49.709 bonds (distance) P-C4' energy: -40.994 flat angles C4'-P-C4' energy: -38.738 flat angles P-C4'-P energy: -28.299 tors. eta vs tors. theta energy: -44.837 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 359 Temperature: 1.200000 Total energy: -546.159810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.159810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.159810 (E_RNA) where: Base-Base interactions energy: -352.405 where: short stacking energy: -156.522 Base-Backbone interact. energy: -0.854 local terms energy: -192.900679 where: bonds (distance) C4'-P energy: -38.512 bonds (distance) P-C4' energy: -48.718 flat angles C4'-P-C4' energy: -42.504 flat angles P-C4'-P energy: -26.384 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: 7 ===================================== Write number: 359 Temperature: 1.250000 Total energy: -426.210802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210802 (E_RNA) where: Base-Base interactions energy: -260.157 where: short stacking energy: -116.637 Base-Backbone interact. energy: -0.905 local terms energy: -165.149074 where: bonds (distance) C4'-P energy: -39.727 bonds (distance) P-C4' energy: -33.117 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -28.037 tors. eta vs tors. theta energy: -19.375 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: 9, replica: 5 ===================================== Write number: 359 Temperature: 1.300000 Total energy: -196.041480 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.041480 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.041480 (E_RNA) where: Base-Base interactions energy: -62.606 where: short stacking energy: -50.674 Base-Backbone interact. energy: -1.115 local terms energy: -132.320278 where: bonds (distance) C4'-P energy: -35.829 bonds (distance) P-C4' energy: -39.546 flat angles C4'-P-C4' energy: -34.877 flat angles P-C4'-P energy: -25.831 tors. eta vs tors. theta energy: 3.763 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 359 Temperature: 1.350000 Total energy: -201.162412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.162412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.162412 (E_RNA) where: Base-Base interactions energy: -95.991 where: short stacking energy: -83.785 Base-Backbone interact. energy: -1.204 local terms energy: -103.966715 where: bonds (distance) C4'-P energy: -44.127 bonds (distance) P-C4' energy: -23.757 flat angles C4'-P-C4' energy: -23.405 flat angles P-C4'-P energy: -10.994 tors. eta vs tors. theta energy: -1.683 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 360 Temperature: 0.900000 Total energy: -790.083632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.083632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.083632 (E_RNA) where: Base-Base interactions energy: -559.985 where: short stacking energy: -229.302 Base-Backbone interact. energy: -0.295 local terms energy: -229.803240 where: bonds (distance) C4'-P energy: -38.701 bonds (distance) P-C4' energy: -43.095 flat angles C4'-P-C4' energy: -54.315 flat angles P-C4'-P energy: -27.216 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: 2, replica: 6 ===================================== Write number: 360 Temperature: 0.950000 Total energy: -727.598840 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.598840 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.598840 (E_RNA) where: Base-Base interactions energy: -486.575 where: short stacking energy: -217.542 Base-Backbone interact. energy: 0.002 local terms energy: -241.024917 where: bonds (distance) C4'-P energy: -40.439 bonds (distance) P-C4' energy: -45.402 flat angles C4'-P-C4' energy: -51.237 flat angles P-C4'-P energy: -36.839 tors. eta vs tors. theta energy: -67.108 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: 8 ===================================== Write number: 360 Temperature: 1.000000 Total energy: -705.693547 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.693547 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.693547 (E_RNA) where: Base-Base interactions energy: -476.315 where: short stacking energy: -195.643 Base-Backbone interact. energy: -0.215 local terms energy: -229.163622 where: bonds (distance) C4'-P energy: -44.758 bonds (distance) P-C4' energy: -45.056 flat angles C4'-P-C4' energy: -47.107 flat angles P-C4'-P energy: -35.486 tors. eta vs tors. theta energy: -56.756 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: 4, replica: 9 ===================================== Write number: 360 Temperature: 1.050000 Total energy: -665.624330 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.624330 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.624330 (E_RNA) where: Base-Base interactions energy: -464.940 where: short stacking energy: -198.784 Base-Backbone interact. energy: -0.979 local terms energy: -199.704973 where: bonds (distance) C4'-P energy: -43.737 bonds (distance) P-C4' energy: -35.835 flat angles C4'-P-C4' energy: -45.845 flat angles P-C4'-P energy: -26.460 tors. eta vs tors. theta energy: -47.828 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: 5, replica: 4 ===================================== Write number: 360 Temperature: 1.100000 Total energy: -630.743343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.743343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.743343 (E_RNA) where: Base-Base interactions energy: -423.463 where: short stacking energy: -178.944 Base-Backbone interact. energy: -1.738 local terms energy: -205.542675 where: bonds (distance) C4'-P energy: -33.404 bonds (distance) P-C4' energy: -46.725 flat angles C4'-P-C4' energy: -45.762 flat angles P-C4'-P energy: -31.471 tors. eta vs tors. theta energy: -48.181 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: 10 ===================================== Write number: 360 Temperature: 1.150000 Total energy: -572.978599 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -572.978599 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -572.978599 (E_RNA) where: Base-Base interactions energy: -369.364 where: short stacking energy: -180.876 Base-Backbone interact. energy: 0.168 local terms energy: -203.782331 where: bonds (distance) C4'-P energy: -47.778 bonds (distance) P-C4' energy: -48.031 flat angles C4'-P-C4' energy: -28.867 flat angles P-C4'-P energy: -29.911 tors. eta vs tors. theta energy: -49.196 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: 7, replica: 2 ===================================== Write number: 360 Temperature: 1.200000 Total energy: -504.801432 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.801432 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.801432 (E_RNA) where: Base-Base interactions energy: -332.413 where: short stacking energy: -152.620 Base-Backbone interact. energy: -2.075 local terms energy: -170.312902 where: bonds (distance) C4'-P energy: -34.316 bonds (distance) P-C4' energy: -41.318 flat angles C4'-P-C4' energy: -45.403 flat angles P-C4'-P energy: -18.254 tors. eta vs tors. theta energy: -31.022 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 360 Temperature: 1.250000 Total energy: -446.252579 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -446.252579 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -446.252579 (E_RNA) where: Base-Base interactions energy: -273.609 where: short stacking energy: -128.479 Base-Backbone interact. energy: -0.131 local terms energy: -172.512552 where: bonds (distance) C4'-P energy: -31.547 bonds (distance) P-C4' energy: -41.364 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -28.249 tors. eta vs tors. theta energy: -28.878 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: 9, replica: 5 ===================================== Write number: 360 Temperature: 1.300000 Total energy: -242.412880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.412880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.412880 (E_RNA) where: Base-Base interactions energy: -92.158 where: short stacking energy: -78.061 Base-Backbone interact. energy: 0.863 local terms energy: -151.117870 where: bonds (distance) C4'-P energy: -41.520 bonds (distance) P-C4' energy: -46.344 flat angles C4'-P-C4' energy: -29.257 flat angles P-C4'-P energy: -30.879 tors. eta vs tors. theta energy: -3.119 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 360 Temperature: 1.350000 Total energy: -214.418196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.418196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.418196 (E_RNA) where: Base-Base interactions energy: -67.486 where: short stacking energy: -63.231 Base-Backbone interact. energy: 2.068 local terms energy: -149.001033 where: bonds (distance) C4'-P energy: -44.557 bonds (distance) P-C4' energy: -39.002 flat angles C4'-P-C4' energy: -38.783 flat angles P-C4'-P energy: -20.075 tors. eta vs tors. theta energy: -6.584 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: 3 ===================================== Write number: 361 Temperature: 0.900000 Total energy: -790.779899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.779899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.779899 (E_RNA) where: Base-Base interactions energy: -550.656 where: short stacking energy: -223.983 Base-Backbone interact. energy: -3.039 local terms energy: -237.084503 where: bonds (distance) C4'-P energy: -45.990 bonds (distance) P-C4' energy: -45.868 flat angles C4'-P-C4' energy: -50.143 flat angles P-C4'-P energy: -35.385 tors. eta vs tors. theta energy: -59.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 361 Temperature: 0.950000 Total energy: -736.664421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.664421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.664421 (E_RNA) where: Base-Base interactions energy: -495.119 where: short stacking energy: -223.914 Base-Backbone interact. energy: -0.109 local terms energy: -241.436672 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -51.695 flat angles C4'-P-C4' energy: -50.927 flat angles P-C4'-P energy: -29.682 tors. eta vs tors. theta energy: -66.117 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 361 Temperature: 1.000000 Total energy: -704.608208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.608208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.608208 (E_RNA) where: Base-Base interactions energy: -471.912 where: short stacking energy: -199.398 Base-Backbone interact. energy: -1.554 local terms energy: -231.142527 where: bonds (distance) C4'-P energy: -43.933 bonds (distance) P-C4' energy: -46.702 flat angles C4'-P-C4' energy: -50.173 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -55.925 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: 9 ===================================== Write number: 361 Temperature: 1.050000 Total energy: -663.674710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.674710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.674710 (E_RNA) where: Base-Base interactions energy: -452.102 where: short stacking energy: -196.175 Base-Backbone interact. energy: -0.868 local terms energy: -210.704633 where: bonds (distance) C4'-P energy: -36.933 bonds (distance) P-C4' energy: -41.711 flat angles C4'-P-C4' energy: -49.616 flat angles P-C4'-P energy: -31.522 tors. eta vs tors. theta energy: -50.922 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: 5, replica: 4 ===================================== Write number: 361 Temperature: 1.100000 Total energy: -600.622287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.622287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.622287 (E_RNA) where: Base-Base interactions energy: -385.248 where: short stacking energy: -195.077 Base-Backbone interact. energy: -1.287 local terms energy: -214.087982 where: bonds (distance) C4'-P energy: -43.878 bonds (distance) P-C4' energy: -39.204 flat angles C4'-P-C4' energy: -47.653 flat angles P-C4'-P energy: -30.663 tors. eta vs tors. theta energy: -52.691 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: 6, replica: 10 ===================================== Write number: 361 Temperature: 1.150000 Total energy: -534.809386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.809386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.809386 (E_RNA) where: Base-Base interactions energy: -338.435 where: short stacking energy: -159.116 Base-Backbone interact. energy: -0.515 local terms energy: -195.859071 where: bonds (distance) C4'-P energy: -43.553 bonds (distance) P-C4' energy: -37.996 flat angles C4'-P-C4' energy: -40.373 flat angles P-C4'-P energy: -30.987 tors. eta vs tors. theta energy: -42.950 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 361 Temperature: 1.200000 Total energy: -490.492823 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -490.492823 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -490.492823 (E_RNA) where: Base-Base interactions energy: -313.364 where: short stacking energy: -140.824 Base-Backbone interact. energy: -1.551 local terms energy: -175.577335 where: bonds (distance) C4'-P energy: -33.217 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -44.835 flat angles P-C4'-P energy: -22.448 tors. eta vs tors. theta energy: -32.413 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: 7 ===================================== Write number: 361 Temperature: 1.250000 Total energy: -447.362426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -447.362426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -447.362426 (E_RNA) where: Base-Base interactions energy: -274.870 where: short stacking energy: -125.224 Base-Backbone interact. energy: -0.691 local terms energy: -171.801425 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -44.661 flat angles C4'-P-C4' energy: -40.135 flat angles P-C4'-P energy: -19.054 tors. eta vs tors. theta energy: -26.289 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: 9, replica: 5 ===================================== Write number: 361 Temperature: 1.300000 Total energy: -208.510978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.510978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.510978 (E_RNA) where: Base-Base interactions energy: -76.475 where: short stacking energy: -53.783 Base-Backbone interact. energy: -0.008 local terms energy: -132.027853 where: bonds (distance) C4'-P energy: -40.408 bonds (distance) P-C4' energy: -41.232 flat angles C4'-P-C4' energy: -38.586 flat angles P-C4'-P energy: -16.407 tors. eta vs tors. theta energy: 4.605 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: 1 ===================================== Write number: 361 Temperature: 1.350000 Total energy: -199.298150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.298150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.298150 (E_RNA) where: Base-Base interactions energy: -61.149 where: short stacking energy: -56.205 Base-Backbone interact. energy: -0.384 local terms energy: -137.765103 where: bonds (distance) C4'-P energy: -37.495 bonds (distance) P-C4' energy: -38.802 flat angles C4'-P-C4' energy: -35.239 flat angles P-C4'-P energy: -24.720 tors. eta vs tors. theta energy: -1.510 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 362 Temperature: 0.900000 Total energy: -801.962989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.962989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.962989 (E_RNA) where: Base-Base interactions energy: -574.066 where: short stacking energy: -211.538 Base-Backbone interact. energy: -0.760 local terms energy: -227.137034 where: bonds (distance) C4'-P energy: -43.304 bonds (distance) P-C4' energy: -48.925 flat angles C4'-P-C4' energy: -43.926 flat angles P-C4'-P energy: -35.387 tors. eta vs tors. theta energy: -55.595 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: 6 ===================================== Write number: 362 Temperature: 0.950000 Total energy: -739.127862 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.127862 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.127862 (E_RNA) where: Base-Base interactions energy: -496.125 where: short stacking energy: -222.289 Base-Backbone interact. energy: -0.723 local terms energy: -242.279848 where: bonds (distance) C4'-P energy: -32.205 bonds (distance) P-C4' energy: -54.004 flat angles C4'-P-C4' energy: -53.769 flat angles P-C4'-P energy: -35.778 tors. eta vs tors. theta energy: -66.524 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: 8 ===================================== Write number: 362 Temperature: 1.000000 Total energy: -703.687315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.687315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.687315 (E_RNA) where: Base-Base interactions energy: -474.686 where: short stacking energy: -218.764 Base-Backbone interact. energy: 0.081 local terms energy: -229.082323 where: bonds (distance) C4'-P energy: -42.485 bonds (distance) P-C4' energy: -44.048 flat angles C4'-P-C4' energy: -52.029 flat angles P-C4'-P energy: -23.743 tors. eta vs tors. theta energy: -66.778 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: 4, replica: 9 ===================================== Write number: 362 Temperature: 1.050000 Total energy: -675.096920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.096920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.096920 (E_RNA) where: Base-Base interactions energy: -462.567 where: short stacking energy: -195.974 Base-Backbone interact. energy: -1.175 local terms energy: -211.354663 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -43.624 flat angles C4'-P-C4' energy: -45.419 flat angles P-C4'-P energy: -28.405 tors. eta vs tors. theta energy: -50.395 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: 362 Temperature: 1.100000 Total energy: -625.821617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.821617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.821617 (E_RNA) where: Base-Base interactions energy: -414.986 where: short stacking energy: -169.745 Base-Backbone interact. energy: 0.755 local terms energy: -211.590035 where: bonds (distance) C4'-P energy: -37.988 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -51.181 flat angles P-C4'-P energy: -25.966 tors. eta vs tors. theta energy: -49.863 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: 10 ===================================== Write number: 362 Temperature: 1.150000 Total energy: -577.901013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.901013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.901013 (E_RNA) where: Base-Base interactions energy: -381.382 where: short stacking energy: -145.004 Base-Backbone interact. energy: 0.218 local terms energy: -196.736773 where: bonds (distance) C4'-P energy: -38.811 bonds (distance) P-C4' energy: -33.070 flat angles C4'-P-C4' energy: -45.325 flat angles P-C4'-P energy: -38.712 tors. eta vs tors. theta energy: -40.819 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 362 Temperature: 1.200000 Total energy: -488.560292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.560292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.560292 (E_RNA) where: Base-Base interactions energy: -303.467 where: short stacking energy: -146.243 Base-Backbone interact. energy: 0.449 local terms energy: -185.542880 where: bonds (distance) C4'-P energy: -38.792 bonds (distance) P-C4' energy: -48.612 flat angles C4'-P-C4' energy: -35.359 flat angles P-C4'-P energy: -26.052 tors. eta vs tors. theta energy: -36.727 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: 7 ===================================== Write number: 362 Temperature: 1.250000 Total energy: -428.538348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -428.538348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -428.538348 (E_RNA) where: Base-Base interactions energy: -267.757 where: short stacking energy: -106.146 Base-Backbone interact. energy: -1.679 local terms energy: -159.101547 where: bonds (distance) C4'-P energy: -32.819 bonds (distance) P-C4' energy: -45.332 flat angles C4'-P-C4' energy: -31.390 flat angles P-C4'-P energy: -29.904 tors. eta vs tors. theta energy: -19.656 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: 5 ===================================== Write number: 362 Temperature: 1.300000 Total energy: -225.100034 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.100034 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.100034 (E_RNA) where: Base-Base interactions energy: -85.317 where: short stacking energy: -75.978 Base-Backbone interact. energy: 0.656 local terms energy: -140.438875 where: bonds (distance) C4'-P energy: -34.974 bonds (distance) P-C4' energy: -37.542 flat angles C4'-P-C4' energy: -38.005 flat angles P-C4'-P energy: -25.544 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: 10, replica: 1 ===================================== Write number: 362 Temperature: 1.350000 Total energy: -190.405643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.405643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.405643 (E_RNA) where: Base-Base interactions energy: -72.883 where: short stacking energy: -58.720 Base-Backbone interact. energy: -0.401 local terms energy: -117.121175 where: bonds (distance) C4'-P energy: -41.565 bonds (distance) P-C4' energy: -36.113 flat angles C4'-P-C4' energy: -26.467 flat angles P-C4'-P energy: -19.244 tors. eta vs tors. theta energy: 6.269 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: 3 ===================================== Write number: 363 Temperature: 0.900000 Total energy: -790.766199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.766199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.766199 (E_RNA) where: Base-Base interactions energy: -566.688 where: short stacking energy: -222.186 Base-Backbone interact. energy: -0.903 local terms energy: -223.175170 where: bonds (distance) C4'-P energy: -42.180 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -47.092 flat angles P-C4'-P energy: -28.482 tors. eta vs tors. theta energy: -59.863 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: 2, replica: 6 ===================================== Write number: 363 Temperature: 0.950000 Total energy: -733.023888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.023888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.023888 (E_RNA) where: Base-Base interactions energy: -478.899 where: short stacking energy: -226.225 Base-Backbone interact. energy: -0.095 local terms energy: -254.029506 where: bonds (distance) C4'-P energy: -49.668 bonds (distance) P-C4' energy: -44.296 flat angles C4'-P-C4' energy: -52.384 flat angles P-C4'-P energy: -39.087 tors. eta vs tors. theta energy: -68.595 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: 3, replica: 8 ===================================== Write number: 363 Temperature: 1.000000 Total energy: -705.894536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.894536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.894536 (E_RNA) where: Base-Base interactions energy: -478.623 where: short stacking energy: -207.632 Base-Backbone interact. energy: -0.885 local terms energy: -226.386268 where: bonds (distance) C4'-P energy: -37.218 bonds (distance) P-C4' energy: -46.438 flat angles C4'-P-C4' energy: -48.904 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -60.294 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: 4 ===================================== Write number: 363 Temperature: 1.050000 Total energy: -674.128152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.128152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.128152 (E_RNA) where: Base-Base interactions energy: -446.994 where: short stacking energy: -183.859 Base-Backbone interact. energy: -0.017 local terms energy: -227.117278 where: bonds (distance) C4'-P energy: -37.455 bonds (distance) P-C4' energy: -53.337 flat angles C4'-P-C4' energy: -42.009 flat angles P-C4'-P energy: -41.167 tors. eta vs tors. theta energy: -53.150 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: 5, replica: 9 ===================================== Write number: 363 Temperature: 1.100000 Total energy: -666.468411 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -666.468411 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -666.468411 (E_RNA) where: Base-Base interactions energy: -453.425 where: short stacking energy: -192.258 Base-Backbone interact. energy: -1.721 local terms energy: -211.322002 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -47.312 flat angles C4'-P-C4' energy: -52.442 flat angles P-C4'-P energy: -25.265 tors. eta vs tors. theta energy: -50.231 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: 6, replica: 10 ===================================== Write number: 363 Temperature: 1.150000 Total energy: -575.290452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -575.290452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -575.290452 (E_RNA) where: Base-Base interactions energy: -401.787 where: short stacking energy: -170.165 Base-Backbone interact. energy: -1.302 local terms energy: -172.201733 where: bonds (distance) C4'-P energy: -36.065 bonds (distance) P-C4' energy: -39.399 flat angles C4'-P-C4' energy: -36.059 flat angles P-C4'-P energy: -17.857 tors. eta vs tors. theta energy: -42.821 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 363 Temperature: 1.200000 Total energy: -465.844818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -465.844818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -465.844818 (E_RNA) where: Base-Base interactions energy: -286.283 where: short stacking energy: -123.882 Base-Backbone interact. energy: -2.124 local terms energy: -177.437535 where: bonds (distance) C4'-P energy: -39.013 bonds (distance) P-C4' energy: -47.149 flat angles C4'-P-C4' energy: -38.621 flat angles P-C4'-P energy: -30.701 tors. eta vs tors. theta energy: -21.954 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: 7 ===================================== Write number: 363 Temperature: 1.250000 Total energy: -391.763810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -391.763810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -391.763810 (E_RNA) where: Base-Base interactions energy: -242.824 where: short stacking energy: -110.506 Base-Backbone interact. energy: -1.035 local terms energy: -147.905375 where: bonds (distance) C4'-P energy: -37.180 bonds (distance) P-C4' energy: -46.048 flat angles C4'-P-C4' energy: -30.861 flat angles P-C4'-P energy: -21.550 tors. eta vs tors. theta energy: -12.266 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: 9, replica: 5 ===================================== Write number: 363 Temperature: 1.300000 Total energy: -235.543637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.543637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.543637 (E_RNA) where: Base-Base interactions energy: -98.225 where: short stacking energy: -80.145 Base-Backbone interact. energy: -1.170 local terms energy: -136.147975 where: bonds (distance) C4'-P energy: -32.347 bonds (distance) P-C4' energy: -39.023 flat angles C4'-P-C4' energy: -32.252 flat angles P-C4'-P energy: -22.739 tors. eta vs tors. theta energy: -9.788 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: 10, replica: 1 ===================================== Write number: 363 Temperature: 1.350000 Total energy: -211.855384 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.855384 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.855384 (E_RNA) where: Base-Base interactions energy: -83.846 where: short stacking energy: -72.813 Base-Backbone interact. energy: -0.864 local terms energy: -127.145771 where: bonds (distance) C4'-P energy: -40.428 bonds (distance) P-C4' energy: -43.670 flat angles C4'-P-C4' energy: -19.523 flat angles P-C4'-P energy: -26.054 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: 3 ===================================== Write number: 364 Temperature: 0.900000 Total energy: -795.138333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.138333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.138333 (E_RNA) where: Base-Base interactions energy: -566.432 where: short stacking energy: -209.505 Base-Backbone interact. energy: 2.151 local terms energy: -230.857371 where: bonds (distance) C4'-P energy: -45.761 bonds (distance) P-C4' energy: -43.569 flat angles C4'-P-C4' energy: -47.648 flat angles P-C4'-P energy: -32.957 tors. eta vs tors. theta energy: -60.922 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: 6 ===================================== Write number: 364 Temperature: 0.950000 Total energy: -736.240450 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.240450 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.240450 (E_RNA) where: Base-Base interactions energy: -497.915 where: short stacking energy: -239.688 Base-Backbone interact. energy: 1.407 local terms energy: -239.732232 where: bonds (distance) C4'-P energy: -41.731 bonds (distance) P-C4' energy: -40.445 flat angles C4'-P-C4' energy: -50.403 flat angles P-C4'-P energy: -33.552 tors. eta vs tors. theta energy: -73.601 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: 8 ===================================== Write number: 364 Temperature: 1.000000 Total energy: -703.232194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.232194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.232194 (E_RNA) where: Base-Base interactions energy: -465.295 where: short stacking energy: -211.680 Base-Backbone interact. energy: -0.718 local terms energy: -237.219366 where: bonds (distance) C4'-P energy: -46.881 bonds (distance) P-C4' energy: -46.879 flat angles C4'-P-C4' energy: -50.271 flat angles P-C4'-P energy: -32.581 tors. eta vs tors. theta energy: -60.608 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: 4 ===================================== Write number: 364 Temperature: 1.050000 Total energy: -688.724603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.724603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.724603 (E_RNA) where: Base-Base interactions energy: -464.630 where: short stacking energy: -214.485 Base-Backbone interact. energy: -0.466 local terms energy: -223.629134 where: bonds (distance) C4'-P energy: -36.221 bonds (distance) P-C4' energy: -49.060 flat angles C4'-P-C4' energy: -47.226 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -62.888 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: 9 ===================================== Write number: 364 Temperature: 1.100000 Total energy: -641.286386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.286386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.286386 (E_RNA) where: Base-Base interactions energy: -439.249 where: short stacking energy: -200.624 Base-Backbone interact. energy: -0.829 local terms energy: -201.208732 where: bonds (distance) C4'-P energy: -36.780 bonds (distance) P-C4' energy: -42.839 flat angles C4'-P-C4' energy: -47.202 flat angles P-C4'-P energy: -16.965 tors. eta vs tors. theta energy: -57.424 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: 6, replica: 10 ===================================== Write number: 364 Temperature: 1.150000 Total energy: -569.388409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -569.388409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -569.388409 (E_RNA) where: Base-Base interactions energy: -358.435 where: short stacking energy: -169.431 Base-Backbone interact. energy: -0.569 local terms energy: -210.384131 where: bonds (distance) C4'-P energy: -42.307 bonds (distance) P-C4' energy: -34.253 flat angles C4'-P-C4' energy: -40.396 flat angles P-C4'-P energy: -28.130 tors. eta vs tors. theta energy: -65.298 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: 2 ===================================== Write number: 364 Temperature: 1.200000 Total energy: -471.987578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.987578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.987578 (E_RNA) where: Base-Base interactions energy: -290.604 where: short stacking energy: -134.241 Base-Backbone interact. energy: -0.817 local terms energy: -180.566922 where: bonds (distance) C4'-P energy: -39.635 bonds (distance) P-C4' energy: -43.528 flat angles C4'-P-C4' energy: -45.211 flat angles P-C4'-P energy: -31.851 tors. eta vs tors. theta energy: -20.342 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: 364 Temperature: 1.250000 Total energy: -374.903153 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -374.903153 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -374.903153 (E_RNA) where: Base-Base interactions energy: -233.564 where: short stacking energy: -98.343 Base-Backbone interact. energy: -1.916 local terms energy: -139.423968 where: bonds (distance) C4'-P energy: -43.290 bonds (distance) P-C4' energy: -38.456 flat angles C4'-P-C4' energy: -31.696 flat angles P-C4'-P energy: -16.154 tors. eta vs tors. theta energy: -9.828 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 364 Temperature: 1.300000 Total energy: -213.000791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.000791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.000791 (E_RNA) where: Base-Base interactions energy: -90.927 where: short stacking energy: -74.552 Base-Backbone interact. energy: -1.007 local terms energy: -121.067037 where: bonds (distance) C4'-P energy: -29.894 bonds (distance) P-C4' energy: -29.367 flat angles C4'-P-C4' energy: -32.110 flat angles P-C4'-P energy: -24.119 tors. eta vs tors. theta energy: -5.576 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: 10, replica: 1 ===================================== Write number: 364 Temperature: 1.350000 Total energy: -192.149867 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.149867 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.149867 (E_RNA) where: Base-Base interactions energy: -59.767 where: short stacking energy: -54.229 Base-Backbone interact. energy: -0.674 local terms energy: -131.708695 where: bonds (distance) C4'-P energy: -38.739 bonds (distance) P-C4' energy: -45.815 flat angles C4'-P-C4' energy: -21.883 flat angles P-C4'-P energy: -28.764 tors. eta vs tors. theta energy: 3.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 365 Temperature: 0.900000 Total energy: -806.025337 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -806.025337 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -806.025337 (E_RNA) where: Base-Base interactions energy: -566.677 where: short stacking energy: -229.874 Base-Backbone interact. energy: -1.642 local terms energy: -237.707031 where: bonds (distance) C4'-P energy: -47.525 bonds (distance) P-C4' energy: -46.999 flat angles C4'-P-C4' energy: -48.601 flat angles P-C4'-P energy: -30.720 tors. eta vs tors. theta energy: -63.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 365 Temperature: 0.950000 Total energy: -731.730148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.730148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.730148 (E_RNA) where: Base-Base interactions energy: -487.845 where: short stacking energy: -227.119 Base-Backbone interact. energy: -0.200 local terms energy: -243.685530 where: bonds (distance) C4'-P energy: -45.900 bonds (distance) P-C4' energy: -45.847 flat angles C4'-P-C4' energy: -55.000 flat angles P-C4'-P energy: -30.006 tors. eta vs tors. theta energy: -66.931 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: 3, replica: 8 ===================================== Write number: 365 Temperature: 1.000000 Total energy: -695.303194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.303194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.303194 (E_RNA) where: Base-Base interactions energy: -476.870 where: short stacking energy: -213.967 Base-Backbone interact. energy: -0.271 local terms energy: -218.162261 where: bonds (distance) C4'-P energy: -38.250 bonds (distance) P-C4' energy: -42.414 flat angles C4'-P-C4' energy: -50.422 flat angles P-C4'-P energy: -33.126 tors. eta vs tors. theta energy: -53.949 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: 4 ===================================== Write number: 365 Temperature: 1.050000 Total energy: -657.447066 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.447066 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.447066 (E_RNA) where: Base-Base interactions energy: -434.540 where: short stacking energy: -198.102 Base-Backbone interact. energy: -0.456 local terms energy: -222.450476 where: bonds (distance) C4'-P energy: -42.287 bonds (distance) P-C4' energy: -52.254 flat angles C4'-P-C4' energy: -43.134 flat angles P-C4'-P energy: -26.589 tors. eta vs tors. theta energy: -58.187 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: 9 ===================================== Write number: 365 Temperature: 1.100000 Total energy: -662.175841 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.175841 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.175841 (E_RNA) where: Base-Base interactions energy: -435.995 where: short stacking energy: -207.570 Base-Backbone interact. energy: -0.273 local terms energy: -225.907776 where: bonds (distance) C4'-P energy: -43.313 bonds (distance) P-C4' energy: -48.238 flat angles C4'-P-C4' energy: -46.888 flat angles P-C4'-P energy: -24.265 tors. eta vs tors. theta energy: -63.204 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: 10 ===================================== Write number: 365 Temperature: 1.150000 Total energy: -571.825489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.825489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.825489 (E_RNA) where: Base-Base interactions energy: -375.077 where: short stacking energy: -185.895 Base-Backbone interact. energy: -0.100 local terms energy: -196.647886 where: bonds (distance) C4'-P energy: -42.296 bonds (distance) P-C4' energy: -38.506 flat angles C4'-P-C4' energy: -52.257 flat angles P-C4'-P energy: -15.962 tors. eta vs tors. theta energy: -47.627 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: 2 ===================================== Write number: 365 Temperature: 1.200000 Total energy: -477.643316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.643316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.643316 (E_RNA) where: Base-Base interactions energy: -297.879 where: short stacking energy: -132.722 Base-Backbone interact. energy: -0.750 local terms energy: -179.014596 where: bonds (distance) C4'-P energy: -43.173 bonds (distance) P-C4' energy: -45.384 flat angles C4'-P-C4' energy: -40.451 flat angles P-C4'-P energy: -22.735 tors. eta vs tors. theta energy: -27.272 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 365 Temperature: 1.250000 Total energy: -368.994212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.994212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.994212 (E_RNA) where: Base-Base interactions energy: -212.878 where: short stacking energy: -98.742 Base-Backbone interact. energy: -0.484 local terms energy: -155.632608 where: bonds (distance) C4'-P energy: -33.348 bonds (distance) P-C4' energy: -41.647 flat angles C4'-P-C4' energy: -47.008 flat angles P-C4'-P energy: -21.254 tors. eta vs tors. theta energy: -12.375 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: 9, replica: 5 ===================================== Write number: 365 Temperature: 1.300000 Total energy: -217.714410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.714410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.714410 (E_RNA) where: Base-Base interactions energy: -94.820 where: short stacking energy: -61.194 Base-Backbone interact. energy: -1.197 local terms energy: -121.698250 where: bonds (distance) C4'-P energy: -40.274 bonds (distance) P-C4' energy: -41.764 flat angles C4'-P-C4' energy: -32.142 flat angles P-C4'-P energy: -17.822 tors. eta vs tors. theta energy: 10.304 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: 10, replica: 1 ===================================== Write number: 365 Temperature: 1.350000 Total energy: -204.329970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.329970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.329970 (E_RNA) where: Base-Base interactions energy: -76.619 where: short stacking energy: -51.457 Base-Backbone interact. energy: 1.951 local terms energy: -129.661948 where: bonds (distance) C4'-P energy: -26.031 bonds (distance) P-C4' energy: -37.524 flat angles C4'-P-C4' energy: -35.312 flat angles P-C4'-P energy: -27.473 tors. eta vs tors. theta energy: -3.322 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: 1, replica: 3 ===================================== Write number: 366 Temperature: 0.900000 Total energy: -799.786960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.786960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.786960 (E_RNA) where: Base-Base interactions energy: -565.090 where: short stacking energy: -234.411 Base-Backbone interact. energy: -0.360 local terms energy: -234.336790 where: bonds (distance) C4'-P energy: -40.915 bonds (distance) P-C4' energy: -49.574 flat angles C4'-P-C4' energy: -41.398 flat angles P-C4'-P energy: -35.927 tors. eta vs tors. theta energy: -66.522 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: 2, replica: 6 ===================================== Write number: 366 Temperature: 0.950000 Total energy: -727.749491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.749491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.749491 (E_RNA) where: Base-Base interactions energy: -485.587 where: short stacking energy: -228.358 Base-Backbone interact. energy: -0.182 local terms energy: -241.980435 where: bonds (distance) C4'-P energy: -41.661 bonds (distance) P-C4' energy: -44.055 flat angles C4'-P-C4' energy: -47.173 flat angles P-C4'-P energy: -39.170 tors. eta vs tors. theta energy: -69.921 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: 3, replica: 8 ===================================== Write number: 366 Temperature: 1.000000 Total energy: -696.408906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.408906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.408906 (E_RNA) where: Base-Base interactions energy: -481.417 where: short stacking energy: -207.071 Base-Backbone interact. energy: -0.347 local terms energy: -214.645270 where: bonds (distance) C4'-P energy: -40.620 bonds (distance) P-C4' energy: -45.175 flat angles C4'-P-C4' energy: -47.409 flat angles P-C4'-P energy: -25.268 tors. eta vs tors. theta energy: -56.173 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: 4, replica: 4 ===================================== Write number: 366 Temperature: 1.050000 Total energy: -670.010164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.010164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.010164 (E_RNA) where: Base-Base interactions energy: -446.227 where: short stacking energy: -195.291 Base-Backbone interact. energy: -0.349 local terms energy: -223.434895 where: bonds (distance) C4'-P energy: -45.665 bonds (distance) P-C4' energy: -44.318 flat angles C4'-P-C4' energy: -45.252 flat angles P-C4'-P energy: -28.770 tors. eta vs tors. theta energy: -59.430 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: 5, replica: 9 ===================================== Write number: 366 Temperature: 1.100000 Total energy: -664.396705 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.396705 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.396705 (E_RNA) where: Base-Base interactions energy: -464.882 where: short stacking energy: -195.919 Base-Backbone interact. energy: -0.040 local terms energy: -199.474482 where: bonds (distance) C4'-P energy: -39.462 bonds (distance) P-C4' energy: -37.380 flat angles C4'-P-C4' energy: -45.493 flat angles P-C4'-P energy: -27.498 tors. eta vs tors. theta energy: -49.642 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: 6, replica: 10 ===================================== Write number: 366 Temperature: 1.150000 Total energy: -595.211409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.211409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.211409 (E_RNA) where: Base-Base interactions energy: -400.791 where: short stacking energy: -170.846 Base-Backbone interact. energy: 1.056 local terms energy: -195.476073 where: bonds (distance) C4'-P energy: -44.441 bonds (distance) P-C4' energy: -39.656 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -26.634 tors. eta vs tors. theta energy: -44.952 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 366 Temperature: 1.200000 Total energy: -471.433163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -471.433163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -471.433163 (E_RNA) where: Base-Base interactions energy: -314.502 where: short stacking energy: -140.443 Base-Backbone interact. energy: -1.229 local terms energy: -155.702128 where: bonds (distance) C4'-P energy: -41.389 bonds (distance) P-C4' energy: -30.408 flat angles C4'-P-C4' energy: -38.349 flat angles P-C4'-P energy: -22.114 tors. eta vs tors. theta energy: -23.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 366 Temperature: 1.250000 Total energy: -356.061243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.061243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.061243 (E_RNA) where: Base-Base interactions energy: -204.217 where: short stacking energy: -108.321 Base-Backbone interact. energy: -0.974 local terms energy: -150.870256 where: bonds (distance) C4'-P energy: -30.127 bonds (distance) P-C4' energy: -35.306 flat angles C4'-P-C4' energy: -45.566 flat angles P-C4'-P energy: -19.530 tors. eta vs tors. theta energy: -20.342 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: 1 ===================================== Write number: 366 Temperature: 1.300000 Total energy: -217.545088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.545088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.545088 (E_RNA) where: Base-Base interactions energy: -84.611 where: short stacking energy: -73.618 Base-Backbone interact. energy: -0.374 local terms energy: -132.560265 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -38.386 flat angles C4'-P-C4' energy: -41.510 flat angles P-C4'-P energy: -20.817 tors. eta vs tors. theta energy: 4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 366 Temperature: 1.350000 Total energy: -251.054010 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.054010 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.054010 (E_RNA) where: Base-Base interactions energy: -109.401 where: short stacking energy: -67.966 Base-Backbone interact. energy: -0.531 local terms energy: -141.122747 where: bonds (distance) C4'-P energy: -41.435 bonds (distance) P-C4' energy: -43.514 flat angles C4'-P-C4' energy: -40.337 flat angles P-C4'-P energy: -13.190 tors. eta vs tors. theta energy: -2.647 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: 1, replica: 3 ===================================== Write number: 367 Temperature: 0.900000 Total energy: -804.475204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.475204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.475204 (E_RNA) where: Base-Base interactions energy: -566.903 where: short stacking energy: -233.031 Base-Backbone interact. energy: -2.132 local terms energy: -235.439927 where: bonds (distance) C4'-P energy: -43.132 bonds (distance) P-C4' energy: -37.683 flat angles C4'-P-C4' energy: -47.160 flat angles P-C4'-P energy: -43.505 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: 2, replica: 8 ===================================== Write number: 367 Temperature: 0.950000 Total energy: -704.475157 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.475157 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.475157 (E_RNA) where: Base-Base interactions energy: -464.095 where: short stacking energy: -218.840 Base-Backbone interact. energy: -0.364 local terms energy: -240.016203 where: bonds (distance) C4'-P energy: -44.928 bonds (distance) P-C4' energy: -48.633 flat angles C4'-P-C4' energy: -48.349 flat angles P-C4'-P energy: -38.227 tors. eta vs tors. theta energy: -59.879 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: 3, replica: 6 ===================================== Write number: 367 Temperature: 1.000000 Total energy: -708.208519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.208519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.208519 (E_RNA) where: Base-Base interactions energy: -478.699 where: short stacking energy: -227.861 Base-Backbone interact. energy: 2.133 local terms energy: -231.642598 where: bonds (distance) C4'-P energy: -44.130 bonds (distance) P-C4' energy: -42.701 flat angles C4'-P-C4' energy: -46.203 flat angles P-C4'-P energy: -33.622 tors. eta vs tors. theta energy: -64.987 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: 9 ===================================== Write number: 367 Temperature: 1.050000 Total energy: -698.940939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.940939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.940939 (E_RNA) where: Base-Base interactions energy: -480.347 where: short stacking energy: -196.917 Base-Backbone interact. energy: -1.186 local terms energy: -217.407573 where: bonds (distance) C4'-P energy: -38.125 bonds (distance) P-C4' energy: -51.444 flat angles C4'-P-C4' energy: -51.901 flat angles P-C4'-P energy: -24.634 tors. eta vs tors. theta energy: -51.304 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: 367 Temperature: 1.100000 Total energy: -623.396682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.396682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.396682 (E_RNA) where: Base-Base interactions energy: -426.239 where: short stacking energy: -200.400 Base-Backbone interact. energy: -0.260 local terms energy: -196.897806 where: bonds (distance) C4'-P energy: -36.014 bonds (distance) P-C4' energy: -30.035 flat angles C4'-P-C4' energy: -42.527 flat angles P-C4'-P energy: -32.179 tors. eta vs tors. theta energy: -56.142 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: 10 ===================================== Write number: 367 Temperature: 1.150000 Total energy: -599.822933 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.822933 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.822933 (E_RNA) where: Base-Base interactions energy: -405.700 where: short stacking energy: -166.388 Base-Backbone interact. energy: -1.392 local terms energy: -192.730733 where: bonds (distance) C4'-P energy: -34.546 bonds (distance) P-C4' energy: -42.393 flat angles C4'-P-C4' energy: -47.756 flat angles P-C4'-P energy: -21.304 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: 7, replica: 2 ===================================== Write number: 367 Temperature: 1.200000 Total energy: -469.673974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.673974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.673974 (E_RNA) where: Base-Base interactions energy: -297.917 where: short stacking energy: -128.255 Base-Backbone interact. energy: 1.679 local terms energy: -173.436620 where: bonds (distance) C4'-P energy: -45.166 bonds (distance) P-C4' energy: -44.771 flat angles C4'-P-C4' energy: -34.694 flat angles P-C4'-P energy: -27.875 tors. eta vs tors. theta energy: -20.930 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: 8, replica: 7 ===================================== Write number: 367 Temperature: 1.250000 Total energy: -347.972242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.972242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.972242 (E_RNA) where: Base-Base interactions energy: -190.256 where: short stacking energy: -99.380 Base-Backbone interact. energy: -1.523 local terms energy: -156.193039 where: bonds (distance) C4'-P energy: -39.895 bonds (distance) P-C4' energy: -44.592 flat angles C4'-P-C4' energy: -30.408 flat angles P-C4'-P energy: -20.871 tors. eta vs tors. theta energy: -20.427 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 367 Temperature: 1.300000 Total energy: -235.405382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -235.405382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -235.405382 (E_RNA) where: Base-Base interactions energy: -102.398 where: short stacking energy: -60.312 Base-Backbone interact. energy: 6.544 local terms energy: -139.551070 where: bonds (distance) C4'-P energy: -49.436 bonds (distance) P-C4' energy: -32.715 flat angles C4'-P-C4' energy: -33.719 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: 5.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 367 Temperature: 1.350000 Total energy: -237.681106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.681106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.681106 (E_RNA) where: Base-Base interactions energy: -113.805 where: short stacking energy: -73.351 Base-Backbone interact. energy: 0.549 local terms energy: -124.424786 where: bonds (distance) C4'-P energy: -32.873 bonds (distance) P-C4' energy: -43.831 flat angles C4'-P-C4' energy: -27.880 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -2.350 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: 1, replica: 3 ===================================== Write number: 368 Temperature: 0.900000 Total energy: -790.601276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.601276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.601276 (E_RNA) where: Base-Base interactions energy: -543.731 where: short stacking energy: -225.503 Base-Backbone interact. energy: -1.639 local terms energy: -245.231665 where: bonds (distance) C4'-P energy: -47.598 bonds (distance) P-C4' energy: -48.566 flat angles C4'-P-C4' energy: -45.042 flat angles P-C4'-P energy: -36.863 tors. eta vs tors. theta energy: -67.163 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 368 Temperature: 0.950000 Total energy: -701.806464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.806464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.806464 (E_RNA) where: Base-Base interactions energy: -471.874 where: short stacking energy: -215.148 Base-Backbone interact. energy: -1.765 local terms energy: -228.167216 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -44.045 flat angles C4'-P-C4' energy: -47.872 flat angles P-C4'-P energy: -38.104 tors. eta vs tors. theta energy: -58.611 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 368 Temperature: 1.000000 Total energy: -721.093773 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.093773 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.093773 (E_RNA) where: Base-Base interactions energy: -502.389 where: short stacking energy: -203.301 Base-Backbone interact. energy: -0.856 local terms energy: -217.849384 where: bonds (distance) C4'-P energy: -43.024 bonds (distance) P-C4' energy: -39.872 flat angles C4'-P-C4' energy: -46.016 flat angles P-C4'-P energy: -28.478 tors. eta vs tors. theta energy: -60.460 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: 9 ===================================== Write number: 368 Temperature: 1.050000 Total energy: -668.619481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.619481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.619481 (E_RNA) where: Base-Base interactions energy: -449.331 where: short stacking energy: -179.769 Base-Backbone interact. energy: -0.737 local terms energy: -218.551503 where: bonds (distance) C4'-P energy: -39.830 bonds (distance) P-C4' energy: -48.442 flat angles C4'-P-C4' energy: -45.633 flat angles P-C4'-P energy: -31.515 tors. eta vs tors. theta energy: -53.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 368 Temperature: 1.100000 Total energy: -649.649084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.649084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.649084 (E_RNA) where: Base-Base interactions energy: -428.168 where: short stacking energy: -185.485 Base-Backbone interact. energy: -0.738 local terms energy: -220.743178 where: bonds (distance) C4'-P energy: -44.806 bonds (distance) P-C4' energy: -45.559 flat angles C4'-P-C4' energy: -45.955 flat angles P-C4'-P energy: -29.555 tors. eta vs tors. theta energy: -54.869 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 368 Temperature: 1.150000 Total energy: -601.753915 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.753915 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.753915 (E_RNA) where: Base-Base interactions energy: -405.551 where: short stacking energy: -164.079 Base-Backbone interact. energy: 0.125 local terms energy: -196.328110 where: bonds (distance) C4'-P energy: -41.225 bonds (distance) P-C4' energy: -33.457 flat angles C4'-P-C4' energy: -40.106 flat angles P-C4'-P energy: -32.752 tors. eta vs tors. theta energy: -48.789 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 368 Temperature: 1.200000 Total energy: -481.767914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -481.767914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -481.767914 (E_RNA) where: Base-Base interactions energy: -299.407 where: short stacking energy: -141.033 Base-Backbone interact. energy: -0.559 local terms energy: -181.801716 where: bonds (distance) C4'-P energy: -36.897 bonds (distance) P-C4' energy: -42.675 flat angles C4'-P-C4' energy: -42.021 flat angles P-C4'-P energy: -27.964 tors. eta vs tors. theta energy: -32.244 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 368 Temperature: 1.250000 Total energy: -368.315459 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -368.315459 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -368.315459 (E_RNA) where: Base-Base interactions energy: -212.689 where: short stacking energy: -96.943 Base-Backbone interact. energy: 0.401 local terms energy: -156.027665 where: bonds (distance) C4'-P energy: -44.967 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -28.831 flat angles P-C4'-P energy: -23.256 tors. eta vs tors. theta energy: -18.131 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 368 Temperature: 1.300000 Total energy: -229.289112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -229.289112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -229.289112 (E_RNA) where: Base-Base interactions energy: -86.734 where: short stacking energy: -86.563 Base-Backbone interact. energy: 0.387 local terms energy: -142.941686 where: bonds (distance) C4'-P energy: -33.826 bonds (distance) P-C4' energy: -36.019 flat angles C4'-P-C4' energy: -38.424 flat angles P-C4'-P energy: -21.899 tors. eta vs tors. theta energy: -12.775 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: 1 ===================================== Write number: 368 Temperature: 1.350000 Total energy: -251.002172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.002172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.002172 (E_RNA) where: Base-Base interactions energy: -104.016 where: short stacking energy: -80.340 Base-Backbone interact. energy: -0.491 local terms energy: -146.495430 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -42.991 flat angles C4'-P-C4' energy: -28.725 flat angles P-C4'-P energy: -22.380 tors. eta vs tors. theta energy: -6.708 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 369 Temperature: 0.900000 Total energy: -801.237092 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.237092 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.237092 (E_RNA) where: Base-Base interactions energy: -552.887 where: short stacking energy: -223.815 Base-Backbone interact. energy: -0.287 local terms energy: -248.063558 where: bonds (distance) C4'-P energy: -45.531 bonds (distance) P-C4' energy: -44.989 flat angles C4'-P-C4' energy: -52.734 flat angles P-C4'-P energy: -37.380 tors. eta vs tors. theta energy: -67.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 369 Temperature: 0.950000 Total energy: -746.985590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.985590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.985590 (E_RNA) where: Base-Base interactions energy: -503.495 where: short stacking energy: -239.755 Base-Backbone interact. energy: -1.180 local terms energy: -242.310402 where: bonds (distance) C4'-P energy: -39.147 bonds (distance) P-C4' energy: -51.112 flat angles C4'-P-C4' energy: -44.060 flat angles P-C4'-P energy: -35.018 tors. eta vs tors. theta energy: -72.973 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: 3, replica: 8 ===================================== Write number: 369 Temperature: 1.000000 Total energy: -696.075090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.075090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.075090 (E_RNA) where: Base-Base interactions energy: -462.231 where: short stacking energy: -205.398 Base-Backbone interact. energy: -0.500 local terms energy: -233.343736 where: bonds (distance) C4'-P energy: -48.035 bonds (distance) P-C4' energy: -46.160 flat angles C4'-P-C4' energy: -51.522 flat angles P-C4'-P energy: -33.917 tors. eta vs tors. theta energy: -53.710 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 369 Temperature: 1.050000 Total energy: -675.005180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.005180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.005180 (E_RNA) where: Base-Base interactions energy: -482.881 where: short stacking energy: -201.927 Base-Backbone interact. energy: -2.363 local terms energy: -189.761525 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -39.894 flat angles C4'-P-C4' energy: -41.976 flat angles P-C4'-P energy: -18.806 tors. eta vs tors. theta energy: -53.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 369 Temperature: 1.100000 Total energy: -636.345761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.345761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.345761 (E_RNA) where: Base-Base interactions energy: -415.490 where: short stacking energy: -167.352 Base-Backbone interact. energy: -0.163 local terms energy: -220.692665 where: bonds (distance) C4'-P energy: -47.011 bonds (distance) P-C4' energy: -35.518 flat angles C4'-P-C4' energy: -45.963 flat angles P-C4'-P energy: -36.022 tors. eta vs tors. theta energy: -56.178 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: 369 Temperature: 1.150000 Total energy: -612.739822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.739822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.739822 (E_RNA) where: Base-Base interactions energy: -420.359 where: short stacking energy: -159.168 Base-Backbone interact. energy: 1.806 local terms energy: -194.186420 where: bonds (distance) C4'-P energy: -29.175 bonds (distance) P-C4' energy: -46.566 flat angles C4'-P-C4' energy: -49.532 flat angles P-C4'-P energy: -24.321 tors. eta vs tors. theta energy: -44.592 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: 7, replica: 2 ===================================== Write number: 369 Temperature: 1.200000 Total energy: -508.068112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.068112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.068112 (E_RNA) where: Base-Base interactions energy: -335.283 where: short stacking energy: -138.073 Base-Backbone interact. energy: 0.004 local terms energy: -172.789237 where: bonds (distance) C4'-P energy: -45.846 bonds (distance) P-C4' energy: -43.338 flat angles C4'-P-C4' energy: -33.836 flat angles P-C4'-P energy: -25.036 tors. eta vs tors. theta energy: -24.734 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: 8, replica: 7 ===================================== Write number: 369 Temperature: 1.250000 Total energy: -377.119655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -377.119655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -377.119655 (E_RNA) where: Base-Base interactions energy: -229.326 where: short stacking energy: -119.931 Base-Backbone interact. energy: -0.726 local terms energy: -147.067479 where: bonds (distance) C4'-P energy: -37.670 bonds (distance) P-C4' energy: -35.117 flat angles C4'-P-C4' energy: -32.333 flat angles P-C4'-P energy: -20.446 tors. eta vs tors. theta energy: -21.500 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 369 Temperature: 1.300000 Total energy: -232.199343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.199343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.199343 (E_RNA) where: Base-Base interactions energy: -103.598 where: short stacking energy: -74.036 Base-Backbone interact. energy: -0.261 local terms energy: -128.340957 where: bonds (distance) C4'-P energy: -37.196 bonds (distance) P-C4' energy: -44.847 flat angles C4'-P-C4' energy: -32.473 flat angles P-C4'-P energy: -14.101 tors. eta vs tors. theta energy: 0.276 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: 369 Temperature: 1.350000 Total energy: -191.459160 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.459160 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.459160 (E_RNA) where: Base-Base interactions energy: -60.720 where: short stacking energy: -41.474 Base-Backbone interact. energy: 1.300 local terms energy: -132.038930 where: bonds (distance) C4'-P energy: -40.600 bonds (distance) P-C4' energy: -40.357 flat angles C4'-P-C4' energy: -25.414 flat angles P-C4'-P energy: -27.285 tors. eta vs tors. theta energy: 1.617 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: 1, replica: 3 ===================================== Write number: 370 Temperature: 0.900000 Total energy: -792.566762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.566762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.566762 (E_RNA) where: Base-Base interactions energy: -543.678 where: short stacking energy: -227.035 Base-Backbone interact. energy: -0.067 local terms energy: -248.821498 where: bonds (distance) C4'-P energy: -40.272 bonds (distance) P-C4' energy: -50.305 flat angles C4'-P-C4' energy: -50.740 flat angles P-C4'-P energy: -38.176 tors. eta vs tors. theta energy: -69.329 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: 2, replica: 6 ===================================== Write number: 370 Temperature: 0.950000 Total energy: -758.040263 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.040263 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.040263 (E_RNA) where: Base-Base interactions energy: -517.173 where: short stacking energy: -236.822 Base-Backbone interact. energy: -0.482 local terms energy: -240.385344 where: bonds (distance) C4'-P energy: -45.918 bonds (distance) P-C4' energy: -44.094 flat angles C4'-P-C4' energy: -48.395 flat angles P-C4'-P energy: -31.946 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: 3, replica: 8 ===================================== Write number: 370 Temperature: 1.000000 Total energy: -694.944584 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.944584 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.944584 (E_RNA) where: Base-Base interactions energy: -472.026 where: short stacking energy: -205.162 Base-Backbone interact. energy: -0.385 local terms energy: -222.533003 where: bonds (distance) C4'-P energy: -42.239 bonds (distance) P-C4' energy: -48.154 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -33.606 tors. eta vs tors. theta energy: -54.290 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: 370 Temperature: 1.050000 Total energy: -638.272996 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.272996 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.272996 (E_RNA) where: Base-Base interactions energy: -420.349 where: short stacking energy: -171.211 Base-Backbone interact. energy: -1.354 local terms energy: -216.570093 where: bonds (distance) C4'-P energy: -47.407 bonds (distance) P-C4' energy: -43.983 flat angles C4'-P-C4' energy: -43.990 flat angles P-C4'-P energy: -38.495 tors. eta vs tors. theta energy: -42.696 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: 5, replica: 10 ===================================== Write number: 370 Temperature: 1.100000 Total energy: -611.532192 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.532192 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.532192 (E_RNA) where: Base-Base interactions energy: -409.909 where: short stacking energy: -179.161 Base-Backbone interact. energy: -0.604 local terms energy: -201.018577 where: bonds (distance) C4'-P energy: -37.967 bonds (distance) P-C4' energy: -44.478 flat angles C4'-P-C4' energy: -42.332 flat angles P-C4'-P energy: -28.225 tors. eta vs tors. theta energy: -48.017 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: 4 ===================================== Write number: 370 Temperature: 1.150000 Total energy: -627.532874 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.532874 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.532874 (E_RNA) where: Base-Base interactions energy: -429.497 where: short stacking energy: -187.153 Base-Backbone interact. energy: -0.865 local terms energy: -197.170773 where: bonds (distance) C4'-P energy: -33.910 bonds (distance) P-C4' energy: -39.088 flat angles C4'-P-C4' energy: -44.127 flat angles P-C4'-P energy: -28.443 tors. eta vs tors. theta energy: -51.602 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: 2 ===================================== Write number: 370 Temperature: 1.200000 Total energy: -501.887084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.887084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.887084 (E_RNA) where: Base-Base interactions energy: -345.997 where: short stacking energy: -135.551 Base-Backbone interact. energy: 1.092 local terms energy: -156.982940 where: bonds (distance) C4'-P energy: -32.124 bonds (distance) P-C4' energy: -36.943 flat angles C4'-P-C4' energy: -36.663 flat angles P-C4'-P energy: -28.239 tors. eta vs tors. theta energy: -23.015 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: 8, replica: 7 ===================================== Write number: 370 Temperature: 1.250000 Total energy: -321.142222 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -321.142222 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -321.142222 (E_RNA) where: Base-Base interactions energy: -175.667 where: short stacking energy: -97.150 Base-Backbone interact. energy: 0.240 local terms energy: -145.715557 where: bonds (distance) C4'-P energy: -28.920 bonds (distance) P-C4' energy: -43.030 flat angles C4'-P-C4' energy: -33.434 flat angles P-C4'-P energy: -26.987 tors. eta vs tors. theta energy: -13.345 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: 9, replica: 1 ===================================== Write number: 370 Temperature: 1.300000 Total energy: -231.070758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.070758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.070758 (E_RNA) where: Base-Base interactions energy: -102.758 where: short stacking energy: -89.811 Base-Backbone interact. energy: -1.079 local terms energy: -127.233546 where: bonds (distance) C4'-P energy: -33.932 bonds (distance) P-C4' energy: -40.159 flat angles C4'-P-C4' energy: -25.406 flat angles P-C4'-P energy: -20.859 tors. eta vs tors. theta energy: -6.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 370 Temperature: 1.350000 Total energy: -190.443426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.443426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.443426 (E_RNA) where: Base-Base interactions energy: -66.471 where: short stacking energy: -63.731 Base-Backbone interact. energy: -0.183 local terms energy: -123.789633 where: bonds (distance) C4'-P energy: -35.803 bonds (distance) P-C4' energy: -35.709 flat angles C4'-P-C4' energy: -40.165 flat angles P-C4'-P energy: -8.872 tors. eta vs tors. theta energy: -3.240 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: 1, replica: 3 ===================================== Write number: 371 Temperature: 0.900000 Total energy: -796.551927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.551927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.551927 (E_RNA) where: Base-Base interactions energy: -556.008 where: short stacking energy: -234.606 Base-Backbone interact. energy: -0.880 local terms energy: -239.664277 where: bonds (distance) C4'-P energy: -43.607 bonds (distance) P-C4' energy: -44.362 flat angles C4'-P-C4' energy: -42.203 flat angles P-C4'-P energy: -39.632 tors. eta vs tors. theta energy: -69.860 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 371 Temperature: 0.950000 Total energy: -715.723740 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.723740 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.723740 (E_RNA) where: Base-Base interactions energy: -472.756 where: short stacking energy: -209.970 Base-Backbone interact. energy: -0.837 local terms energy: -242.130701 where: bonds (distance) C4'-P energy: -41.629 bonds (distance) P-C4' energy: -51.683 flat angles C4'-P-C4' energy: -45.601 flat angles P-C4'-P energy: -44.633 tors. eta vs tors. theta energy: -58.584 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: 3, replica: 6 ===================================== Write number: 371 Temperature: 1.000000 Total energy: -739.377708 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.377708 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.377708 (E_RNA) where: Base-Base interactions energy: -497.255 where: short stacking energy: -241.677 Base-Backbone interact. energy: -0.019 local terms energy: -242.103693 where: bonds (distance) C4'-P energy: -44.565 bonds (distance) P-C4' energy: -42.870 flat angles C4'-P-C4' energy: -49.930 flat angles P-C4'-P energy: -30.176 tors. eta vs tors. theta energy: -74.562 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 371 Temperature: 1.050000 Total energy: -676.557265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.557265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.557265 (E_RNA) where: Base-Base interactions energy: -483.579 where: short stacking energy: -203.718 Base-Backbone interact. energy: -2.024 local terms energy: -190.954875 where: bonds (distance) C4'-P energy: -41.593 bonds (distance) P-C4' energy: -31.932 flat angles C4'-P-C4' energy: -43.059 flat angles P-C4'-P energy: -28.050 tors. eta vs tors. theta energy: -46.320 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: 5, replica: 10 ===================================== Write number: 371 Temperature: 1.100000 Total energy: -629.002689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.002689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.002689 (E_RNA) where: Base-Base interactions energy: -420.725 where: short stacking energy: -163.375 Base-Backbone interact. energy: 0.362 local terms energy: -208.639597 where: bonds (distance) C4'-P energy: -45.286 bonds (distance) P-C4' energy: -39.054 flat angles C4'-P-C4' energy: -49.635 flat angles P-C4'-P energy: -28.903 tors. eta vs tors. theta energy: -45.762 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: 4 ===================================== Write number: 371 Temperature: 1.150000 Total energy: -631.404383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.404383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.404383 (E_RNA) where: Base-Base interactions energy: -425.154 where: short stacking energy: -192.432 Base-Backbone interact. energy: -0.669 local terms energy: -205.581311 where: bonds (distance) C4'-P energy: -30.559 bonds (distance) P-C4' energy: -46.197 flat angles C4'-P-C4' energy: -42.208 flat angles P-C4'-P energy: -25.165 tors. eta vs tors. theta energy: -61.452 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 371 Temperature: 1.200000 Total energy: -468.127800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -468.127800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -468.127800 (E_RNA) where: Base-Base interactions energy: -299.262 where: short stacking energy: -138.581 Base-Backbone interact. energy: 1.439 local terms energy: -170.304979 where: bonds (distance) C4'-P energy: -35.587 bonds (distance) P-C4' energy: -42.924 flat angles C4'-P-C4' energy: -43.099 flat angles P-C4'-P energy: -26.529 tors. eta vs tors. theta energy: -22.166 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: 8, replica: 7 ===================================== Write number: 371 Temperature: 1.250000 Total energy: -349.382142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -349.382142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -349.382142 (E_RNA) where: Base-Base interactions energy: -194.689 where: short stacking energy: -106.671 Base-Backbone interact. energy: 1.693 local terms energy: -156.386149 where: bonds (distance) C4'-P energy: -44.270 bonds (distance) P-C4' energy: -37.688 flat angles C4'-P-C4' energy: -39.960 flat angles P-C4'-P energy: -17.915 tors. eta vs tors. theta energy: -16.555 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: 1 ===================================== Write number: 371 Temperature: 1.300000 Total energy: -211.970936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.970936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.970936 (E_RNA) where: Base-Base interactions energy: -86.716 where: short stacking energy: -79.960 Base-Backbone interact. energy: 3.797 local terms energy: -129.051342 where: bonds (distance) C4'-P energy: -30.074 bonds (distance) P-C4' energy: -51.640 flat angles C4'-P-C4' energy: -26.725 flat angles P-C4'-P energy: -25.925 tors. eta vs tors. theta energy: 5.312 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: 10, replica: 5 ===================================== Write number: 371 Temperature: 1.350000 Total energy: -199.915796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.915796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.915796 (E_RNA) where: Base-Base interactions energy: -68.344 where: short stacking energy: -66.004 Base-Backbone interact. energy: -2.039 local terms energy: -129.533219 where: bonds (distance) C4'-P energy: -31.192 bonds (distance) P-C4' energy: -42.723 flat angles C4'-P-C4' energy: -44.384 flat angles P-C4'-P energy: -12.601 tors. eta vs tors. theta energy: 1.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 372 Temperature: 0.900000 Total energy: -795.606462 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.606462 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.606462 (E_RNA) where: Base-Base interactions energy: -556.871 where: short stacking energy: -233.757 Base-Backbone interact. energy: -0.876 local terms energy: -237.859362 where: bonds (distance) C4'-P energy: -42.273 bonds (distance) P-C4' energy: -48.045 flat angles C4'-P-C4' energy: -49.941 flat angles P-C4'-P energy: -34.350 tors. eta vs tors. theta energy: -63.250 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: 2, replica: 8 ===================================== Write number: 372 Temperature: 0.950000 Total energy: -694.685554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.685554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.685554 (E_RNA) where: Base-Base interactions energy: -462.160 where: short stacking energy: -204.042 Base-Backbone interact. energy: -0.512 local terms energy: -232.013449 where: bonds (distance) C4'-P energy: -48.547 bonds (distance) P-C4' energy: -47.068 flat angles C4'-P-C4' energy: -54.270 flat angles P-C4'-P energy: -24.861 tors. eta vs tors. theta energy: -57.268 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 372 Temperature: 1.000000 Total energy: -726.489898 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.489898 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.489898 (E_RNA) where: Base-Base interactions energy: -492.878 where: short stacking energy: -228.083 Base-Backbone interact. energy: -0.071 local terms energy: -233.541072 where: bonds (distance) C4'-P energy: -37.792 bonds (distance) P-C4' energy: -48.134 flat angles C4'-P-C4' energy: -41.648 flat angles P-C4'-P energy: -32.174 tors. eta vs tors. theta energy: -73.793 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: 4, replica: 9 ===================================== Write number: 372 Temperature: 1.050000 Total energy: -676.073488 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.073488 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.073488 (E_RNA) where: Base-Base interactions energy: -453.441 where: short stacking energy: -197.261 Base-Backbone interact. energy: -0.438 local terms energy: -222.194390 where: bonds (distance) C4'-P energy: -43.995 bonds (distance) P-C4' energy: -43.943 flat angles C4'-P-C4' energy: -41.925 flat angles P-C4'-P energy: -42.636 tors. eta vs tors. theta energy: -49.694 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: 5, replica: 10 ===================================== Write number: 372 Temperature: 1.100000 Total energy: -645.951184 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.951184 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.951184 (E_RNA) where: Base-Base interactions energy: -438.233 where: short stacking energy: -154.369 Base-Backbone interact. energy: -2.219 local terms energy: -205.498507 where: bonds (distance) C4'-P energy: -39.468 bonds (distance) P-C4' energy: -45.426 flat angles C4'-P-C4' energy: -49.058 flat angles P-C4'-P energy: -34.249 tors. eta vs tors. theta energy: -37.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 372 Temperature: 1.150000 Total energy: -642.865617 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.865617 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.865617 (E_RNA) where: Base-Base interactions energy: -420.673 where: short stacking energy: -194.227 Base-Backbone interact. energy: -1.037 local terms energy: -221.155252 where: bonds (distance) C4'-P energy: -35.530 bonds (distance) P-C4' energy: -51.152 flat angles C4'-P-C4' energy: -45.377 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -54.176 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: 372 Temperature: 1.200000 Total energy: -463.481678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.481678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.481678 (E_RNA) where: Base-Base interactions energy: -282.763 where: short stacking energy: -118.984 Base-Backbone interact. energy: -1.333 local terms energy: -179.385428 where: bonds (distance) C4'-P energy: -38.369 bonds (distance) P-C4' energy: -46.030 flat angles C4'-P-C4' energy: -45.587 flat angles P-C4'-P energy: -32.293 tors. eta vs tors. theta energy: -17.107 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: 7 ===================================== Write number: 372 Temperature: 1.250000 Total energy: -356.863852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -356.863852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -356.863852 (E_RNA) where: Base-Base interactions energy: -200.029 where: short stacking energy: -116.684 Base-Backbone interact. energy: 1.681 local terms energy: -158.515731 where: bonds (distance) C4'-P energy: -38.223 bonds (distance) P-C4' energy: -44.690 flat angles C4'-P-C4' energy: -34.837 flat angles P-C4'-P energy: -18.969 tors. eta vs tors. theta energy: -21.796 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: 9, replica: 5 ===================================== Write number: 372 Temperature: 1.300000 Total energy: -212.570495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.570495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.570495 (E_RNA) where: Base-Base interactions energy: -77.360 where: short stacking energy: -73.617 Base-Backbone interact. energy: 0.798 local terms energy: -136.008212 where: bonds (distance) C4'-P energy: -30.301 bonds (distance) P-C4' energy: -49.549 flat angles C4'-P-C4' energy: -35.199 flat angles P-C4'-P energy: -15.749 tors. eta vs tors. theta energy: -5.211 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 372 Temperature: 1.350000 Total energy: -205.546966 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.546966 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.546966 (E_RNA) where: Base-Base interactions energy: -75.508 where: short stacking energy: -73.591 Base-Backbone interact. energy: 2.188 local terms energy: -132.227312 where: bonds (distance) C4'-P energy: -30.703 bonds (distance) P-C4' energy: -42.564 flat angles C4'-P-C4' energy: -31.548 flat angles P-C4'-P energy: -18.967 tors. eta vs tors. theta energy: -8.446 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: 1, replica: 3 ===================================== Write number: 373 Temperature: 0.900000 Total energy: -816.627451 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -816.627451 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -816.627451 (E_RNA) where: Base-Base interactions energy: -574.361 where: short stacking energy: -239.052 Base-Backbone interact. energy: -0.866 local terms energy: -241.400120 where: bonds (distance) C4'-P energy: -47.366 bonds (distance) P-C4' energy: -42.499 flat angles C4'-P-C4' energy: -49.546 flat angles P-C4'-P energy: -36.408 tors. eta vs tors. theta energy: -65.581 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 373 Temperature: 0.950000 Total energy: -741.784839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.784839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.784839 (E_RNA) where: Base-Base interactions energy: -482.263 where: short stacking energy: -222.983 Base-Backbone interact. energy: -0.742 local terms energy: -258.779834 where: bonds (distance) C4'-P energy: -49.138 bonds (distance) P-C4' energy: -51.530 flat angles C4'-P-C4' energy: -46.125 flat angles P-C4'-P energy: -37.683 tors. eta vs tors. theta energy: -74.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 373 Temperature: 1.000000 Total energy: -694.914385 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.914385 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.914385 (E_RNA) where: Base-Base interactions energy: -458.852 where: short stacking energy: -222.315 Base-Backbone interact. energy: -0.112 local terms energy: -235.950974 where: bonds (distance) C4'-P energy: -47.315 bonds (distance) P-C4' energy: -40.974 flat angles C4'-P-C4' energy: -48.143 flat angles P-C4'-P energy: -34.252 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: 4, replica: 9 ===================================== Write number: 373 Temperature: 1.050000 Total energy: -671.006637 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.006637 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.006637 (E_RNA) where: Base-Base interactions energy: -457.049 where: short stacking energy: -188.167 Base-Backbone interact. energy: -1.539 local terms energy: -212.418021 where: bonds (distance) C4'-P energy: -44.586 bonds (distance) P-C4' energy: -47.460 flat angles C4'-P-C4' energy: -37.376 flat angles P-C4'-P energy: -31.477 tors. eta vs tors. theta energy: -51.520 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: 5, replica: 10 ===================================== Write number: 373 Temperature: 1.100000 Total energy: -647.094467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.094467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.094467 (E_RNA) where: Base-Base interactions energy: -448.619 where: short stacking energy: -175.186 Base-Backbone interact. energy: -1.837 local terms energy: -196.638370 where: bonds (distance) C4'-P energy: -42.224 bonds (distance) P-C4' energy: -40.890 flat angles C4'-P-C4' energy: -36.852 flat angles P-C4'-P energy: -31.357 tors. eta vs tors. theta energy: -45.317 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: 4 ===================================== Write number: 373 Temperature: 1.150000 Total energy: -609.118110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.118110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.118110 (E_RNA) where: Base-Base interactions energy: -406.259 where: short stacking energy: -170.653 Base-Backbone interact. energy: -0.311 local terms energy: -202.547854 where: bonds (distance) C4'-P energy: -39.090 bonds (distance) P-C4' energy: -45.736 flat angles C4'-P-C4' energy: -46.880 flat angles P-C4'-P energy: -24.932 tors. eta vs tors. theta energy: -45.909 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: 2 ===================================== Write number: 373 Temperature: 1.200000 Total energy: -483.555505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -483.555505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -483.555505 (E_RNA) where: Base-Base interactions energy: -304.894 where: short stacking energy: -140.252 Base-Backbone interact. energy: -0.863 local terms energy: -177.798155 where: bonds (distance) C4'-P energy: -30.441 bonds (distance) P-C4' energy: -44.342 flat angles C4'-P-C4' energy: -46.198 flat angles P-C4'-P energy: -25.697 tors. eta vs tors. theta energy: -31.120 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: 7 ===================================== Write number: 373 Temperature: 1.250000 Total energy: -298.805443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.805443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.805443 (E_RNA) where: Base-Base interactions energy: -150.220 where: short stacking energy: -87.663 Base-Backbone interact. energy: -0.229 local terms energy: -148.356076 where: bonds (distance) C4'-P energy: -39.952 bonds (distance) P-C4' energy: -43.314 flat angles C4'-P-C4' energy: -32.589 flat angles P-C4'-P energy: -22.156 tors. eta vs tors. theta energy: -10.344 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: 9, replica: 5 ===================================== Write number: 373 Temperature: 1.300000 Total energy: -233.031759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.031759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.031759 (E_RNA) where: Base-Base interactions energy: -86.787 where: short stacking energy: -84.879 Base-Backbone interact. energy: -0.019 local terms energy: -146.225707 where: bonds (distance) C4'-P energy: -43.016 bonds (distance) P-C4' energy: -39.124 flat angles C4'-P-C4' energy: -25.377 flat angles P-C4'-P energy: -22.111 tors. eta vs tors. theta energy: -16.598 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: 373 Temperature: 1.350000 Total energy: -205.792816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -205.792816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -205.792816 (E_RNA) where: Base-Base interactions energy: -66.723 where: short stacking energy: -55.870 Base-Backbone interact. energy: -0.597 local terms energy: -138.473342 where: bonds (distance) C4'-P energy: -31.901 bonds (distance) P-C4' energy: -46.103 flat angles C4'-P-C4' energy: -37.529 flat angles P-C4'-P energy: -20.752 tors. eta vs tors. theta energy: -2.188 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 374 Temperature: 0.900000 Total energy: -797.211489 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -797.211489 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -797.211489 (E_RNA) where: Base-Base interactions energy: -551.142 where: short stacking energy: -230.524 Base-Backbone interact. energy: -0.296 local terms energy: -245.774013 where: bonds (distance) C4'-P energy: -50.238 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -50.210 flat angles P-C4'-P energy: -30.314 tors. eta vs tors. theta energy: -64.371 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 374 Temperature: 0.950000 Total energy: -735.813981 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.813981 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.813981 (E_RNA) where: Base-Base interactions energy: -501.343 where: short stacking energy: -231.154 Base-Backbone interact. energy: -0.801 local terms energy: -233.669451 where: bonds (distance) C4'-P energy: -37.205 bonds (distance) P-C4' energy: -45.241 flat angles C4'-P-C4' energy: -49.978 flat angles P-C4'-P energy: -26.856 tors. eta vs tors. theta energy: -74.389 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: 3, replica: 8 ===================================== Write number: 374 Temperature: 1.000000 Total energy: -701.126096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.126096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.126096 (E_RNA) where: Base-Base interactions energy: -488.055 where: short stacking energy: -190.139 Base-Backbone interact. energy: -1.440 local terms energy: -211.630880 where: bonds (distance) C4'-P energy: -35.824 bonds (distance) P-C4' energy: -47.513 flat angles C4'-P-C4' energy: -41.294 flat angles P-C4'-P energy: -35.076 tors. eta vs tors. theta energy: -51.924 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 374 Temperature: 1.050000 Total energy: -679.448269 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.448269 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.448269 (E_RNA) where: Base-Base interactions energy: -451.132 where: short stacking energy: -197.896 Base-Backbone interact. energy: -1.576 local terms energy: -226.740634 where: bonds (distance) C4'-P energy: -39.164 bonds (distance) P-C4' energy: -51.054 flat angles C4'-P-C4' energy: -50.485 flat angles P-C4'-P energy: -28.495 tors. eta vs tors. theta energy: -57.544 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 374 Temperature: 1.100000 Total energy: -641.715904 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.715904 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.715904 (E_RNA) where: Base-Base interactions energy: -428.207 where: short stacking energy: -173.891 Base-Backbone interact. energy: -0.766 local terms energy: -212.743685 where: bonds (distance) C4'-P energy: -38.029 bonds (distance) P-C4' energy: -42.726 flat angles C4'-P-C4' energy: -49.580 flat angles P-C4'-P energy: -35.671 tors. eta vs tors. theta energy: -46.738 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: 4 ===================================== Write number: 374 Temperature: 1.150000 Total energy: -603.846660 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.846660 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.846660 (E_RNA) where: Base-Base interactions energy: -407.573 where: short stacking energy: -162.760 Base-Backbone interact. energy: -2.194 local terms energy: -194.079953 where: bonds (distance) C4'-P energy: -34.413 bonds (distance) P-C4' energy: -45.586 flat angles C4'-P-C4' energy: -41.718 flat angles P-C4'-P energy: -25.002 tors. eta vs tors. theta energy: -47.361 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: 2 ===================================== Write number: 374 Temperature: 1.200000 Total energy: -474.728959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.728959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.728959 (E_RNA) where: Base-Base interactions energy: -310.657 where: short stacking energy: -131.826 Base-Backbone interact. energy: -0.973 local terms energy: -163.099066 where: bonds (distance) C4'-P energy: -42.133 bonds (distance) P-C4' energy: -29.882 flat angles C4'-P-C4' energy: -32.906 flat angles P-C4'-P energy: -34.310 tors. eta vs tors. theta energy: -23.868 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: 8, replica: 7 ===================================== Write number: 374 Temperature: 1.250000 Total energy: -334.875089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.875089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.875089 (E_RNA) where: Base-Base interactions energy: -176.410 where: short stacking energy: -94.694 Base-Backbone interact. energy: -0.687 local terms energy: -157.778091 where: bonds (distance) C4'-P energy: -40.044 bonds (distance) P-C4' energy: -42.835 flat angles C4'-P-C4' energy: -33.493 flat angles P-C4'-P energy: -27.049 tors. eta vs tors. theta energy: -14.357 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 374 Temperature: 1.300000 Total energy: -236.587094 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.587094 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.587094 (E_RNA) where: Base-Base interactions energy: -90.209 where: short stacking energy: -82.082 Base-Backbone interact. energy: 0.824 local terms energy: -147.202313 where: bonds (distance) C4'-P energy: -35.100 bonds (distance) P-C4' energy: -42.728 flat angles C4'-P-C4' energy: -37.080 flat angles P-C4'-P energy: -24.826 tors. eta vs tors. theta energy: -7.469 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 374 Temperature: 1.350000 Total energy: -192.571479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.571479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.571479 (E_RNA) where: Base-Base interactions energy: -62.191 where: short stacking energy: -60.138 Base-Backbone interact. energy: -1.524 local terms energy: -128.856444 where: bonds (distance) C4'-P energy: -37.157 bonds (distance) P-C4' energy: -46.114 flat angles C4'-P-C4' energy: -28.838 flat angles P-C4'-P energy: -18.859 tors. eta vs tors. theta energy: 2.112 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: 375 Temperature: 0.900000 Total energy: -815.237556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -815.237556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -815.237556 (E_RNA) where: Base-Base interactions energy: -568.403 where: short stacking energy: -236.137 Base-Backbone interact. energy: -0.188 local terms energy: -246.647058 where: bonds (distance) C4'-P energy: -49.432 bonds (distance) P-C4' energy: -52.149 flat angles C4'-P-C4' energy: -44.454 flat angles P-C4'-P energy: -32.618 tors. eta vs tors. theta energy: -67.995 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: 6 ===================================== Write number: 375 Temperature: 0.950000 Total energy: -742.440049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.440049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.440049 (E_RNA) where: Base-Base interactions energy: -501.520 where: short stacking energy: -227.556 Base-Backbone interact. energy: -0.779 local terms energy: -240.141698 where: bonds (distance) C4'-P energy: -43.486 bonds (distance) P-C4' energy: -50.973 flat angles C4'-P-C4' energy: -50.667 flat angles P-C4'-P energy: -21.208 tors. eta vs tors. theta energy: -73.809 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 375 Temperature: 1.000000 Total energy: -706.246063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.246063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.246063 (E_RNA) where: Base-Base interactions energy: -476.040 where: short stacking energy: -211.713 Base-Backbone interact. energy: -0.902 local terms energy: -229.304458 where: bonds (distance) C4'-P energy: -47.269 bonds (distance) P-C4' energy: -45.145 flat angles C4'-P-C4' energy: -43.858 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -59.961 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: 4, replica: 10 ===================================== Write number: 375 Temperature: 1.050000 Total energy: -672.130194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.130194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.130194 (E_RNA) where: Base-Base interactions energy: -455.375 where: short stacking energy: -183.166 Base-Backbone interact. energy: 1.001 local terms energy: -217.757001 where: bonds (distance) C4'-P energy: -44.010 bonds (distance) P-C4' energy: -44.914 flat angles C4'-P-C4' energy: -43.684 flat angles P-C4'-P energy: -32.879 tors. eta vs tors. theta energy: -52.270 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: 375 Temperature: 1.100000 Total energy: -678.898497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.898497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.898497 (E_RNA) where: Base-Base interactions energy: -461.175 where: short stacking energy: -198.960 Base-Backbone interact. energy: -1.855 local terms energy: -215.868721 where: bonds (distance) C4'-P energy: -42.121 bonds (distance) P-C4' energy: -47.987 flat angles C4'-P-C4' energy: -43.567 flat angles P-C4'-P energy: -25.194 tors. eta vs tors. theta energy: -56.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 375 Temperature: 1.150000 Total energy: -591.389611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -591.389611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -591.389611 (E_RNA) where: Base-Base interactions energy: -405.791 where: short stacking energy: -163.137 Base-Backbone interact. energy: 0.421 local terms energy: -186.019211 where: bonds (distance) C4'-P energy: -35.174 bonds (distance) P-C4' energy: -44.298 flat angles C4'-P-C4' energy: -42.314 flat angles P-C4'-P energy: -24.542 tors. eta vs tors. theta energy: -39.691 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: 7, replica: 2 ===================================== Write number: 375 Temperature: 1.200000 Total energy: -494.891677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.891677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.891677 (E_RNA) where: Base-Base interactions energy: -313.366 where: short stacking energy: -121.838 Base-Backbone interact. energy: -1.723 local terms energy: -179.802780 where: bonds (distance) C4'-P energy: -48.704 bonds (distance) P-C4' energy: -48.076 flat angles C4'-P-C4' energy: -40.449 flat angles P-C4'-P energy: -22.282 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: 8, replica: 7 ===================================== Write number: 375 Temperature: 1.250000 Total energy: -337.075970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.075970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.075970 (E_RNA) where: Base-Base interactions energy: -186.628 where: short stacking energy: -116.758 Base-Backbone interact. energy: -0.698 local terms energy: -149.750113 where: bonds (distance) C4'-P energy: -37.327 bonds (distance) P-C4' energy: -29.846 flat angles C4'-P-C4' energy: -41.403 flat angles P-C4'-P energy: -20.476 tors. eta vs tors. theta energy: -20.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 375 Temperature: 1.300000 Total energy: -245.779594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.779594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.779594 (E_RNA) where: Base-Base interactions energy: -112.673 where: short stacking energy: -87.399 Base-Backbone interact. energy: -0.351 local terms energy: -132.755987 where: bonds (distance) C4'-P energy: -43.915 bonds (distance) P-C4' energy: -35.154 flat angles C4'-P-C4' energy: -25.587 flat angles P-C4'-P energy: -24.991 tors. eta vs tors. theta energy: -3.110 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 375 Temperature: 1.350000 Total energy: -210.485242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.485242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.485242 (E_RNA) where: Base-Base interactions energy: -80.151 where: short stacking energy: -78.829 Base-Backbone interact. energy: -1.140 local terms energy: -129.194239 where: bonds (distance) C4'-P energy: -27.246 bonds (distance) P-C4' energy: -43.825 flat angles C4'-P-C4' energy: -35.209 flat angles P-C4'-P energy: -11.570 tors. eta vs tors. theta energy: -11.344 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: 1, replica: 3 ===================================== Write number: 376 Temperature: 0.900000 Total energy: -798.547104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -798.547104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -798.547104 (E_RNA) where: Base-Base interactions energy: -557.104 where: short stacking energy: -220.495 Base-Backbone interact. energy: -1.917 local terms energy: -239.526708 where: bonds (distance) C4'-P energy: -49.169 bonds (distance) P-C4' energy: -44.014 flat angles C4'-P-C4' energy: -50.344 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -67.013 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: 6 ===================================== Write number: 376 Temperature: 0.950000 Total energy: -742.264354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.264354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.264354 (E_RNA) where: Base-Base interactions energy: -496.747 where: short stacking energy: -229.187 Base-Backbone interact. energy: -0.108 local terms energy: -245.409250 where: bonds (distance) C4'-P energy: -44.578 bonds (distance) P-C4' energy: -38.546 flat angles C4'-P-C4' energy: -50.125 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -72.445 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: 8 ===================================== Write number: 376 Temperature: 1.000000 Total energy: -715.942780 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.942780 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.942780 (E_RNA) where: Base-Base interactions energy: -486.320 where: short stacking energy: -212.016 Base-Backbone interact. energy: 2.071 local terms energy: -231.693857 where: bonds (distance) C4'-P energy: -39.783 bonds (distance) P-C4' energy: -47.788 flat angles C4'-P-C4' energy: -48.447 flat angles P-C4'-P energy: -34.809 tors. eta vs tors. theta energy: -60.867 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 376 Temperature: 1.050000 Total energy: -658.748836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.748836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.748836 (E_RNA) where: Base-Base interactions energy: -445.176 where: short stacking energy: -180.142 Base-Backbone interact. energy: -1.938 local terms energy: -211.634725 where: bonds (distance) C4'-P energy: -45.303 bonds (distance) P-C4' energy: -50.404 flat angles C4'-P-C4' energy: -40.663 flat angles P-C4'-P energy: -25.540 tors. eta vs tors. theta energy: -49.725 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: 5, replica: 9 ===================================== Write number: 376 Temperature: 1.100000 Total energy: -694.100859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.100859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.100859 (E_RNA) where: Base-Base interactions energy: -472.674 where: short stacking energy: -216.118 Base-Backbone interact. energy: -1.130 local terms energy: -220.297006 where: bonds (distance) C4'-P energy: -43.441 bonds (distance) P-C4' energy: -47.121 flat angles C4'-P-C4' energy: -47.117 flat angles P-C4'-P energy: -27.304 tors. eta vs tors. theta energy: -55.314 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: 6, replica: 4 ===================================== Write number: 376 Temperature: 1.150000 Total energy: -617.829615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.829615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.829615 (E_RNA) where: Base-Base interactions energy: -432.027 where: short stacking energy: -180.871 Base-Backbone interact. energy: -1.107 local terms energy: -184.695642 where: bonds (distance) C4'-P energy: -26.408 bonds (distance) P-C4' energy: -35.661 flat angles C4'-P-C4' energy: -44.714 flat angles P-C4'-P energy: -31.451 tors. eta vs tors. theta energy: -46.463 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: 7, replica: 2 ===================================== Write number: 376 Temperature: 1.200000 Total energy: -487.214641 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.214641 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.214641 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -132.780 Base-Backbone interact. energy: 0.327 local terms energy: -162.951896 where: bonds (distance) C4'-P energy: -37.573 bonds (distance) P-C4' energy: -45.120 flat angles C4'-P-C4' energy: -40.876 flat angles P-C4'-P energy: -19.873 tors. eta vs tors. theta energy: -19.510 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: 7 ===================================== Write number: 376 Temperature: 1.250000 Total energy: -327.556059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -327.556059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -327.556059 (E_RNA) where: Base-Base interactions energy: -179.852 where: short stacking energy: -93.737 Base-Backbone interact. energy: -0.450 local terms energy: -147.254052 where: bonds (distance) C4'-P energy: -28.010 bonds (distance) P-C4' energy: -39.534 flat angles C4'-P-C4' energy: -44.406 flat angles P-C4'-P energy: -22.749 tors. eta vs tors. theta energy: -12.556 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 376 Temperature: 1.300000 Total energy: -200.142078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.142078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.142078 (E_RNA) where: Base-Base interactions energy: -63.935 where: short stacking energy: -63.346 Base-Backbone interact. energy: 2.898 local terms energy: -139.105071 where: bonds (distance) C4'-P energy: -33.372 bonds (distance) P-C4' energy: -44.932 flat angles C4'-P-C4' energy: -34.725 flat angles P-C4'-P energy: -20.452 tors. eta vs tors. theta energy: -5.624 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: 10, replica: 1 ===================================== Write number: 376 Temperature: 1.350000 Total energy: -192.508361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -192.508361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -192.508361 (E_RNA) where: Base-Base interactions energy: -71.723 where: short stacking energy: -61.890 Base-Backbone interact. energy: 2.405 local terms energy: -123.190460 where: bonds (distance) C4'-P energy: -33.521 bonds (distance) P-C4' energy: -42.519 flat angles C4'-P-C4' energy: -32.722 flat angles P-C4'-P energy: -20.526 tors. eta vs tors. theta energy: 6.097 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: 377 Temperature: 0.900000 Total energy: -796.425250 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.425250 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.425250 (E_RNA) where: Base-Base interactions energy: -549.603 where: short stacking energy: -221.664 Base-Backbone interact. energy: -1.037 local terms energy: -245.784612 where: bonds (distance) C4'-P energy: -49.250 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -45.701 flat angles P-C4'-P energy: -35.821 tors. eta vs tors. theta energy: -71.352 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: 2, replica: 8 ===================================== Write number: 377 Temperature: 0.950000 Total energy: -738.310656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.310656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.310656 (E_RNA) where: Base-Base interactions energy: -511.873 where: short stacking energy: -215.402 Base-Backbone interact. energy: -0.370 local terms energy: -226.067035 where: bonds (distance) C4'-P energy: -50.283 bonds (distance) P-C4' energy: -37.304 flat angles C4'-P-C4' energy: -47.360 flat angles P-C4'-P energy: -33.196 tors. eta vs tors. theta energy: -57.924 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: 3, replica: 6 ===================================== Write number: 377 Temperature: 1.000000 Total energy: -726.011583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.011583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.011583 (E_RNA) where: Base-Base interactions energy: -490.996 where: short stacking energy: -222.425 Base-Backbone interact. energy: -0.369 local terms energy: -234.647358 where: bonds (distance) C4'-P energy: -50.934 bonds (distance) P-C4' energy: -42.872 flat angles C4'-P-C4' energy: -47.917 flat angles P-C4'-P energy: -27.849 tors. eta vs tors. theta energy: -65.075 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: 10 ===================================== Write number: 377 Temperature: 1.050000 Total energy: -646.224425 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.224425 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.224425 (E_RNA) where: Base-Base interactions energy: -459.917 where: short stacking energy: -183.194 Base-Backbone interact. energy: -1.578 local terms energy: -184.729761 where: bonds (distance) C4'-P energy: -44.523 bonds (distance) P-C4' energy: -44.464 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -26.129 tors. eta vs tors. theta energy: -39.327 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: 5, replica: 9 ===================================== Write number: 377 Temperature: 1.100000 Total energy: -665.321017 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.321017 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.321017 (E_RNA) where: Base-Base interactions energy: -462.279 where: short stacking energy: -192.437 Base-Backbone interact. energy: -2.087 local terms energy: -200.955443 where: bonds (distance) C4'-P energy: -39.025 bonds (distance) P-C4' energy: -42.043 flat angles C4'-P-C4' energy: -36.826 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -51.379 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: 4 ===================================== Write number: 377 Temperature: 1.150000 Total energy: -643.169168 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.169168 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.169168 (E_RNA) where: Base-Base interactions energy: -444.582 where: short stacking energy: -193.048 Base-Backbone interact. energy: -0.906 local terms energy: -197.681253 where: bonds (distance) C4'-P energy: -33.479 bonds (distance) P-C4' energy: -41.685 flat angles C4'-P-C4' energy: -44.126 flat angles P-C4'-P energy: -23.390 tors. eta vs tors. theta energy: -55.001 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: 2 ===================================== Write number: 377 Temperature: 1.200000 Total energy: -482.098100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.098100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.098100 (E_RNA) where: Base-Base interactions energy: -318.717 where: short stacking energy: -144.166 Base-Backbone interact. energy: -0.811 local terms energy: -162.570491 where: bonds (distance) C4'-P energy: -36.051 bonds (distance) P-C4' energy: -45.008 flat angles C4'-P-C4' energy: -37.077 flat angles P-C4'-P energy: -23.507 tors. eta vs tors. theta energy: -20.927 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 377 Temperature: 1.250000 Total energy: -250.544827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -250.544827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -250.544827 (E_RNA) where: Base-Base interactions energy: -110.728 where: short stacking energy: -90.623 Base-Backbone interact. energy: 0.213 local terms energy: -140.029948 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -40.578 flat angles C4'-P-C4' energy: -36.079 flat angles P-C4'-P energy: -22.737 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: 9, replica: 7 ===================================== Write number: 377 Temperature: 1.300000 Total energy: -293.484199 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.484199 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.484199 (E_RNA) where: Base-Base interactions energy: -148.459 where: short stacking energy: -91.756 Base-Backbone interact. energy: -1.289 local terms energy: -143.736564 where: bonds (distance) C4'-P energy: -31.339 bonds (distance) P-C4' energy: -43.258 flat angles C4'-P-C4' energy: -27.093 flat angles P-C4'-P energy: -27.809 tors. eta vs tors. theta energy: -14.238 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: 1 ===================================== Write number: 377 Temperature: 1.350000 Total energy: -201.455344 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.455344 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.455344 (E_RNA) where: Base-Base interactions energy: -69.274 where: short stacking energy: -53.768 Base-Backbone interact. energy: -0.323 local terms energy: -131.858002 where: bonds (distance) C4'-P energy: -39.077 bonds (distance) P-C4' energy: -33.747 flat angles C4'-P-C4' energy: -40.808 flat angles P-C4'-P energy: -26.314 tors. eta vs tors. theta energy: 8.087 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: 1, replica: 3 ===================================== Write number: 378 Temperature: 0.900000 Total energy: -786.684869 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.684869 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.684869 (E_RNA) where: Base-Base interactions energy: -545.542 where: short stacking energy: -223.109 Base-Backbone interact. energy: -0.810 local terms energy: -240.333277 where: bonds (distance) C4'-P energy: -46.681 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -49.956 flat angles P-C4'-P energy: -35.176 tors. eta vs tors. theta energy: -66.901 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: 8 ===================================== Write number: 378 Temperature: 0.950000 Total energy: -736.558592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.558592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.558592 (E_RNA) where: Base-Base interactions energy: -506.639 where: short stacking energy: -226.616 Base-Backbone interact. energy: -0.465 local terms energy: -229.454812 where: bonds (distance) C4'-P energy: -43.167 bonds (distance) P-C4' energy: -53.603 flat angles C4'-P-C4' energy: -39.781 flat angles P-C4'-P energy: -31.774 tors. eta vs tors. theta energy: -61.130 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 378 Temperature: 1.000000 Total energy: -710.756241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.756241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.756241 (E_RNA) where: Base-Base interactions energy: -476.745 where: short stacking energy: -213.087 Base-Backbone interact. energy: 1.574 local terms energy: -235.584980 where: bonds (distance) C4'-P energy: -37.630 bonds (distance) P-C4' energy: -47.719 flat angles C4'-P-C4' energy: -50.342 flat angles P-C4'-P energy: -32.971 tors. eta vs tors. theta energy: -66.923 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 378 Temperature: 1.050000 Total energy: -637.171504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.171504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.171504 (E_RNA) where: Base-Base interactions energy: -442.808 where: short stacking energy: -174.944 Base-Backbone interact. energy: -0.571 local terms energy: -193.792583 where: bonds (distance) C4'-P energy: -36.902 bonds (distance) P-C4' energy: -46.038 flat angles C4'-P-C4' energy: -35.519 flat angles P-C4'-P energy: -33.826 tors. eta vs tors. theta energy: -41.507 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: 378 Temperature: 1.100000 Total energy: -651.421077 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.421077 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.421077 (E_RNA) where: Base-Base interactions energy: -457.127 where: short stacking energy: -178.466 Base-Backbone interact. energy: -0.407 local terms energy: -193.887493 where: bonds (distance) C4'-P energy: -35.088 bonds (distance) P-C4' energy: -39.597 flat angles C4'-P-C4' energy: -42.680 flat angles P-C4'-P energy: -33.752 tors. eta vs tors. theta energy: -42.771 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: 6, replica: 4 ===================================== Write number: 378 Temperature: 1.150000 Total energy: -615.006537 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.006537 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.006537 (E_RNA) where: Base-Base interactions energy: -417.716 where: short stacking energy: -183.412 Base-Backbone interact. energy: -1.874 local terms energy: -195.416799 where: bonds (distance) C4'-P energy: -34.015 bonds (distance) P-C4' energy: -43.902 flat angles C4'-P-C4' energy: -41.251 flat angles P-C4'-P energy: -30.605 tors. eta vs tors. theta energy: -45.644 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 378 Temperature: 1.200000 Total energy: -480.573842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -480.573842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -480.573842 (E_RNA) where: Base-Base interactions energy: -306.475 where: short stacking energy: -146.857 Base-Backbone interact. energy: -0.441 local terms energy: -173.657433 where: bonds (distance) C4'-P energy: -38.394 bonds (distance) P-C4' energy: -36.171 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -32.247 tors. eta vs tors. theta energy: -24.607 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 378 Temperature: 1.250000 Total energy: -256.305363 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.305363 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.305363 (E_RNA) where: Base-Base interactions energy: -105.054 where: short stacking energy: -92.305 Base-Backbone interact. energy: -0.348 local terms energy: -150.903976 where: bonds (distance) C4'-P energy: -43.976 bonds (distance) P-C4' energy: -36.381 flat angles C4'-P-C4' energy: -41.268 flat angles P-C4'-P energy: -24.630 tors. eta vs tors. theta energy: -4.649 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: 9, replica: 7 ===================================== Write number: 378 Temperature: 1.300000 Total energy: -310.882549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.882549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.882549 (E_RNA) where: Base-Base interactions energy: -152.619 where: short stacking energy: -80.484 Base-Backbone interact. energy: -1.248 local terms energy: -157.016020 where: bonds (distance) C4'-P energy: -41.211 bonds (distance) P-C4' energy: -42.746 flat angles C4'-P-C4' energy: -30.937 flat angles P-C4'-P energy: -26.573 tors. eta vs tors. theta energy: -15.548 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: 378 Temperature: 1.350000 Total energy: -222.286409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.286409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.286409 (E_RNA) where: Base-Base interactions energy: -108.463 where: short stacking energy: -68.014 Base-Backbone interact. energy: 3.103 local terms energy: -116.926923 where: bonds (distance) C4'-P energy: -42.948 bonds (distance) P-C4' energy: -37.551 flat angles C4'-P-C4' energy: -15.671 flat angles P-C4'-P energy: -22.074 tors. eta vs tors. theta energy: 1.317 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 379 Temperature: 0.900000 Total energy: -787.064137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.064137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.064137 (E_RNA) where: Base-Base interactions energy: -536.256 where: short stacking energy: -220.917 Base-Backbone interact. energy: 1.883 local terms energy: -252.691863 where: bonds (distance) C4'-P energy: -52.195 bonds (distance) P-C4' energy: -50.300 flat angles C4'-P-C4' energy: -51.454 flat angles P-C4'-P energy: -36.303 tors. eta vs tors. theta energy: -62.440 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: 2, replica: 8 ===================================== Write number: 379 Temperature: 0.950000 Total energy: -753.277051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.277051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.277051 (E_RNA) where: Base-Base interactions energy: -508.312 where: short stacking energy: -228.737 Base-Backbone interact. energy: -1.063 local terms energy: -243.901876 where: bonds (distance) C4'-P energy: -51.635 bonds (distance) P-C4' energy: -47.244 flat angles C4'-P-C4' energy: -50.144 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -63.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 379 Temperature: 1.000000 Total energy: -726.145917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.145917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.145917 (E_RNA) where: Base-Base interactions energy: -481.197 where: short stacking energy: -205.621 Base-Backbone interact. energy: -0.835 local terms energy: -244.114401 where: bonds (distance) C4'-P energy: -50.410 bonds (distance) P-C4' energy: -44.412 flat angles C4'-P-C4' energy: -48.129 flat angles P-C4'-P energy: -34.429 tors. eta vs tors. theta energy: -66.735 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: 4, replica: 9 ===================================== Write number: 379 Temperature: 1.050000 Total energy: -700.929378 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.929378 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.929378 (E_RNA) where: Base-Base interactions energy: -482.034 where: short stacking energy: -186.372 Base-Backbone interact. energy: -2.464 local terms energy: -216.431116 where: bonds (distance) C4'-P energy: -46.978 bonds (distance) P-C4' energy: -38.235 flat angles C4'-P-C4' energy: -46.546 flat angles P-C4'-P energy: -31.455 tors. eta vs tors. theta energy: -53.217 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: 5, replica: 10 ===================================== Write number: 379 Temperature: 1.100000 Total energy: -637.470934 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.470934 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.470934 (E_RNA) where: Base-Base interactions energy: -436.209 where: short stacking energy: -178.268 Base-Backbone interact. energy: -0.504 local terms energy: -200.757904 where: bonds (distance) C4'-P energy: -29.415 bonds (distance) P-C4' energy: -36.318 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -35.893 tors. eta vs tors. theta energy: -48.595 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: 379 Temperature: 1.150000 Total energy: -608.653791 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.653791 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.653791 (E_RNA) where: Base-Base interactions energy: -404.476 where: short stacking energy: -175.057 Base-Backbone interact. energy: -1.010 local terms energy: -203.167336 where: bonds (distance) C4'-P energy: -44.084 bonds (distance) P-C4' energy: -45.452 flat angles C4'-P-C4' energy: -40.594 flat angles P-C4'-P energy: -31.710 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: 7, replica: 2 ===================================== Write number: 379 Temperature: 1.200000 Total energy: -486.699413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.699413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.699413 (E_RNA) where: Base-Base interactions energy: -312.386 where: short stacking energy: -140.843 Base-Backbone interact. energy: -1.098 local terms energy: -173.214618 where: bonds (distance) C4'-P energy: -39.466 bonds (distance) P-C4' energy: -38.044 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -31.091 tors. eta vs tors. theta energy: -26.378 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: 7 ===================================== Write number: 379 Temperature: 1.250000 Total energy: -287.868724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.868724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.868724 (E_RNA) where: Base-Base interactions energy: -135.302 where: short stacking energy: -77.852 Base-Backbone interact. energy: -0.694 local terms energy: -151.872818 where: bonds (distance) C4'-P energy: -43.434 bonds (distance) P-C4' energy: -41.839 flat angles C4'-P-C4' energy: -35.516 flat angles P-C4'-P energy: -21.157 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 379 Temperature: 1.300000 Total energy: -274.922241 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -274.922241 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -274.922241 (E_RNA) where: Base-Base interactions energy: -126.100 where: short stacking energy: -88.456 Base-Backbone interact. energy: -0.712 local terms energy: -148.109524 where: bonds (distance) C4'-P energy: -29.293 bonds (distance) P-C4' energy: -47.992 flat angles C4'-P-C4' energy: -34.691 flat angles P-C4'-P energy: -20.832 tors. eta vs tors. theta energy: -15.302 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: 10, replica: 1 ===================================== Write number: 379 Temperature: 1.350000 Total energy: -290.016762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.016762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.016762 (E_RNA) where: Base-Base interactions energy: -138.790 where: short stacking energy: -68.274 Base-Backbone interact. energy: -0.575 local terms energy: -150.652496 where: bonds (distance) C4'-P energy: -41.533 bonds (distance) P-C4' energy: -39.736 flat angles C4'-P-C4' energy: -38.751 flat angles P-C4'-P energy: -23.081 tors. eta vs tors. theta energy: -7.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 380 Temperature: 0.900000 Total energy: -799.913519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.913519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.913519 (E_RNA) where: Base-Base interactions energy: -563.254 where: short stacking energy: -232.661 Base-Backbone interact. energy: -1.053 local terms energy: -235.606651 where: bonds (distance) C4'-P energy: -48.920 bonds (distance) P-C4' energy: -43.948 flat angles C4'-P-C4' energy: -41.289 flat angles P-C4'-P energy: -34.030 tors. eta vs tors. theta energy: -67.420 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: 8 ===================================== Write number: 380 Temperature: 0.950000 Total energy: -715.097576 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.097576 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.097576 (E_RNA) where: Base-Base interactions energy: -482.286 where: short stacking energy: -211.720 Base-Backbone interact. energy: -0.163 local terms energy: -232.648474 where: bonds (distance) C4'-P energy: -42.447 bonds (distance) P-C4' energy: -43.818 flat angles C4'-P-C4' energy: -45.973 flat angles P-C4'-P energy: -38.231 tors. eta vs tors. theta energy: -62.180 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: 9 ===================================== Write number: 380 Temperature: 1.000000 Total energy: -701.846109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.846109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.846109 (E_RNA) where: Base-Base interactions energy: -482.418 where: short stacking energy: -203.955 Base-Backbone interact. energy: -1.470 local terms energy: -217.958284 where: bonds (distance) C4'-P energy: -40.560 bonds (distance) P-C4' energy: -44.365 flat angles C4'-P-C4' energy: -44.750 flat angles P-C4'-P energy: -34.779 tors. eta vs tors. theta energy: -53.505 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 380 Temperature: 1.050000 Total energy: -723.039745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.039745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.039745 (E_RNA) where: Base-Base interactions energy: -489.719 where: short stacking energy: -227.179 Base-Backbone interact. energy: -0.174 local terms energy: -233.146342 where: bonds (distance) C4'-P energy: -46.400 bonds (distance) P-C4' energy: -43.049 flat angles C4'-P-C4' energy: -49.443 flat angles P-C4'-P energy: -27.419 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: 5, replica: 10 ===================================== Write number: 380 Temperature: 1.100000 Total energy: -629.345430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.345430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.345430 (E_RNA) where: Base-Base interactions energy: -418.974 where: short stacking energy: -167.489 Base-Backbone interact. energy: -1.658 local terms energy: -208.712693 where: bonds (distance) C4'-P energy: -43.763 bonds (distance) P-C4' energy: -48.823 flat angles C4'-P-C4' energy: -40.002 flat angles P-C4'-P energy: -31.065 tors. eta vs tors. theta energy: -45.060 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: 6, replica: 4 ===================================== Write number: 380 Temperature: 1.150000 Total energy: -603.705952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.705952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.705952 (E_RNA) where: Base-Base interactions energy: -410.576 where: short stacking energy: -197.600 Base-Backbone interact. energy: -0.950 local terms energy: -192.180819 where: bonds (distance) C4'-P energy: -28.250 bonds (distance) P-C4' energy: -32.238 flat angles C4'-P-C4' energy: -47.734 flat angles P-C4'-P energy: -28.237 tors. eta vs tors. theta energy: -55.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 380 Temperature: 1.200000 Total energy: -474.302304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -474.302304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -474.302304 (E_RNA) where: Base-Base interactions energy: -312.433 where: short stacking energy: -137.412 Base-Backbone interact. energy: 1.689 local terms energy: -163.558788 where: bonds (distance) C4'-P energy: -31.281 bonds (distance) P-C4' energy: -39.070 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -23.213 tors. eta vs tors. theta energy: -25.427 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: 7 ===================================== Write number: 380 Temperature: 1.250000 Total energy: -346.513944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -346.513944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -346.513944 (E_RNA) where: Base-Base interactions energy: -202.797 where: short stacking energy: -105.793 Base-Backbone interact. energy: 0.138 local terms energy: -143.855052 where: bonds (distance) C4'-P energy: -36.072 bonds (distance) P-C4' energy: -42.218 flat angles C4'-P-C4' energy: -35.507 flat angles P-C4'-P energy: -20.588 tors. eta vs tors. theta energy: -9.470 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 380 Temperature: 1.300000 Total energy: -297.219604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.219604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.219604 (E_RNA) where: Base-Base interactions energy: -140.702 where: short stacking energy: -80.892 Base-Backbone interact. energy: -0.117 local terms energy: -156.400215 where: bonds (distance) C4'-P energy: -48.850 bonds (distance) P-C4' energy: -41.650 flat angles C4'-P-C4' energy: -42.037 flat angles P-C4'-P energy: -12.770 tors. eta vs tors. theta energy: -11.094 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: 5 ===================================== Write number: 380 Temperature: 1.350000 Total energy: -242.466296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.466296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.466296 (E_RNA) where: Base-Base interactions energy: -121.306 where: short stacking energy: -82.741 Base-Backbone interact. energy: -0.863 local terms energy: -120.296685 where: bonds (distance) C4'-P energy: -28.926 bonds (distance) P-C4' energy: -35.342 flat angles C4'-P-C4' energy: -35.054 flat angles P-C4'-P energy: -14.971 tors. eta vs tors. theta energy: -6.005 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: 3 ===================================== Write number: 381 Temperature: 0.900000 Total energy: -785.906614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.906614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.906614 (E_RNA) where: Base-Base interactions energy: -542.763 where: short stacking energy: -229.845 Base-Backbone interact. energy: 0.354 local terms energy: -243.497337 where: bonds (distance) C4'-P energy: -43.654 bonds (distance) P-C4' energy: -50.897 flat angles C4'-P-C4' energy: -47.355 flat angles P-C4'-P energy: -34.371 tors. eta vs tors. theta energy: -67.221 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: 9 ===================================== Write number: 381 Temperature: 0.950000 Total energy: -716.083821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.083821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.083821 (E_RNA) where: Base-Base interactions energy: -484.663 where: short stacking energy: -218.951 Base-Backbone interact. energy: -1.062 local terms energy: -230.358394 where: bonds (distance) C4'-P energy: -40.122 bonds (distance) P-C4' energy: -46.191 flat angles C4'-P-C4' energy: -50.502 flat angles P-C4'-P energy: -30.917 tors. eta vs tors. theta energy: -62.626 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: 8 ===================================== Write number: 381 Temperature: 1.000000 Total energy: -698.731643 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -698.731643 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -698.731643 (E_RNA) where: Base-Base interactions energy: -477.907 where: short stacking energy: -215.166 Base-Backbone interact. energy: -1.245 local terms energy: -219.579642 where: bonds (distance) C4'-P energy: -44.387 bonds (distance) P-C4' energy: -31.469 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -35.969 tors. eta vs tors. theta energy: -68.601 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: 4, replica: 6 ===================================== Write number: 381 Temperature: 1.050000 Total energy: -697.321924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.321924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.321924 (E_RNA) where: Base-Base interactions energy: -461.564 where: short stacking energy: -213.191 Base-Backbone interact. energy: -0.584 local terms energy: -235.174215 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -44.532 flat angles C4'-P-C4' energy: -48.376 flat angles P-C4'-P energy: -28.656 tors. eta vs tors. theta energy: -71.064 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 381 Temperature: 1.100000 Total energy: -635.472913 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.472913 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.472913 (E_RNA) where: Base-Base interactions energy: -427.277 where: short stacking energy: -175.150 Base-Backbone interact. energy: -0.742 local terms energy: -207.454112 where: bonds (distance) C4'-P energy: -33.263 bonds (distance) P-C4' energy: -53.618 flat angles C4'-P-C4' energy: -41.812 flat angles P-C4'-P energy: -32.338 tors. eta vs tors. theta energy: -46.422 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: 4 ===================================== Write number: 381 Temperature: 1.150000 Total energy: -613.852801 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.852801 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.852801 (E_RNA) where: Base-Base interactions energy: -407.772 where: short stacking energy: -174.447 Base-Backbone interact. energy: 0.058 local terms energy: -206.139177 where: bonds (distance) C4'-P energy: -36.821 bonds (distance) P-C4' energy: -42.335 flat angles C4'-P-C4' energy: -44.989 flat angles P-C4'-P energy: -34.407 tors. eta vs tors. theta energy: -47.588 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: 7, replica: 2 ===================================== Write number: 381 Temperature: 1.200000 Total energy: -475.610909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.610909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.610909 (E_RNA) where: Base-Base interactions energy: -313.514 where: short stacking energy: -132.492 Base-Backbone interact. energy: -0.235 local terms energy: -161.861847 where: bonds (distance) C4'-P energy: -40.431 bonds (distance) P-C4' energy: -43.650 flat angles C4'-P-C4' energy: -29.630 flat angles P-C4'-P energy: -20.940 tors. eta vs tors. theta energy: -27.211 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: 381 Temperature: 1.250000 Total energy: -383.258167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -383.258167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -383.258167 (E_RNA) where: Base-Base interactions energy: -235.998 where: short stacking energy: -130.754 Base-Backbone interact. energy: -2.480 local terms energy: -144.780827 where: bonds (distance) C4'-P energy: -34.979 bonds (distance) P-C4' energy: -45.827 flat angles C4'-P-C4' energy: -27.533 flat angles P-C4'-P energy: -16.344 tors. eta vs tors. theta energy: -20.098 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: 9, replica: 1 ===================================== Write number: 381 Temperature: 1.300000 Total energy: -319.250492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -319.250492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -319.250492 (E_RNA) where: Base-Base interactions energy: -175.976 where: short stacking energy: -110.355 Base-Backbone interact. energy: -0.667 local terms energy: -142.607453 where: bonds (distance) C4'-P energy: -43.665 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -25.727 flat angles P-C4'-P energy: -15.046 tors. eta vs tors. theta energy: -17.057 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 381 Temperature: 1.350000 Total energy: -248.076039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.076039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.076039 (E_RNA) where: Base-Base interactions energy: -115.336 where: short stacking energy: -65.799 Base-Backbone interact. energy: -0.512 local terms energy: -132.228087 where: bonds (distance) C4'-P energy: -39.408 bonds (distance) P-C4' energy: -29.537 flat angles C4'-P-C4' energy: -34.307 flat angles P-C4'-P energy: -21.943 tors. eta vs tors. theta energy: -7.034 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: 1, replica: 3 ===================================== Write number: 382 Temperature: 0.900000 Total energy: -801.746217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.746217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.746217 (E_RNA) where: Base-Base interactions energy: -559.581 where: short stacking energy: -235.072 Base-Backbone interact. energy: -1.037 local terms energy: -241.128597 where: bonds (distance) C4'-P energy: -48.107 bonds (distance) P-C4' energy: -42.204 flat angles C4'-P-C4' energy: -49.015 flat angles P-C4'-P energy: -29.909 tors. eta vs tors. theta energy: -71.895 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: 9 ===================================== Write number: 382 Temperature: 0.950000 Total energy: -713.777799 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.777799 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.777799 (E_RNA) where: Base-Base interactions energy: -495.085 where: short stacking energy: -228.871 Base-Backbone interact. energy: -0.413 local terms energy: -218.280540 where: bonds (distance) C4'-P energy: -39.480 bonds (distance) P-C4' energy: -40.279 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -33.963 tors. eta vs tors. theta energy: -61.806 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: 3, replica: 6 ===================================== Write number: 382 Temperature: 1.000000 Total energy: -723.887237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.887237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.887237 (E_RNA) where: Base-Base interactions energy: -486.222 where: short stacking energy: -226.220 Base-Backbone interact. energy: 0.008 local terms energy: -237.673945 where: bonds (distance) C4'-P energy: -38.346 bonds (distance) P-C4' energy: -49.964 flat angles C4'-P-C4' energy: -49.893 flat angles P-C4'-P energy: -29.353 tors. eta vs tors. theta energy: -70.119 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: 8 ===================================== Write number: 382 Temperature: 1.050000 Total energy: -686.285494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.285494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.285494 (E_RNA) where: Base-Base interactions energy: -454.748 where: short stacking energy: -209.547 Base-Backbone interact. energy: -0.641 local terms energy: -230.896982 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -43.002 flat angles C4'-P-C4' energy: -48.131 flat angles P-C4'-P energy: -40.319 tors. eta vs tors. theta energy: -57.946 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: 10 ===================================== Write number: 382 Temperature: 1.100000 Total energy: -648.690505 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.690505 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.690505 (E_RNA) where: Base-Base interactions energy: -435.377 where: short stacking energy: -185.326 Base-Backbone interact. energy: -0.674 local terms energy: -212.640007 where: bonds (distance) C4'-P energy: -42.041 bonds (distance) P-C4' energy: -38.327 flat angles C4'-P-C4' energy: -45.863 flat angles P-C4'-P energy: -31.085 tors. eta vs tors. theta energy: -55.325 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: 4 ===================================== Write number: 382 Temperature: 1.150000 Total energy: -604.511020 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -604.511020 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -604.511020 (E_RNA) where: Base-Base interactions energy: -406.391 where: short stacking energy: -194.889 Base-Backbone interact. energy: 1.181 local terms energy: -199.301488 where: bonds (distance) C4'-P energy: -33.262 bonds (distance) P-C4' energy: -42.479 flat angles C4'-P-C4' energy: -42.124 flat angles P-C4'-P energy: -28.411 tors. eta vs tors. theta energy: -53.026 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: 2 ===================================== Write number: 382 Temperature: 1.200000 Total energy: -484.240970 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -484.240970 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -484.240970 (E_RNA) where: Base-Base interactions energy: -304.574 where: short stacking energy: -137.604 Base-Backbone interact. energy: -0.294 local terms energy: -179.372693 where: bonds (distance) C4'-P energy: -34.971 bonds (distance) P-C4' energy: -44.367 flat angles C4'-P-C4' energy: -40.255 flat angles P-C4'-P energy: -25.980 tors. eta vs tors. theta energy: -33.800 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: 7 ===================================== Write number: 382 Temperature: 1.250000 Total energy: -347.932181 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.932181 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.932181 (E_RNA) where: Base-Base interactions energy: -208.104 where: short stacking energy: -114.531 Base-Backbone interact. energy: -0.134 local terms energy: -139.693858 where: bonds (distance) C4'-P energy: -31.074 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -30.378 flat angles P-C4'-P energy: -20.278 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: 9, replica: 1 ===================================== Write number: 382 Temperature: 1.300000 Total energy: -307.682925 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.682925 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.682925 (E_RNA) where: Base-Base interactions energy: -173.872 where: short stacking energy: -105.835 Base-Backbone interact. energy: -1.258 local terms energy: -132.552465 where: bonds (distance) C4'-P energy: -24.567 bonds (distance) P-C4' energy: -42.551 flat angles C4'-P-C4' energy: -38.429 flat angles P-C4'-P energy: -24.918 tors. eta vs tors. theta energy: -2.087 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: 5 ===================================== Write number: 382 Temperature: 1.350000 Total energy: -232.189629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.189629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.189629 (E_RNA) where: Base-Base interactions energy: -105.122 where: short stacking energy: -43.155 Base-Backbone interact. energy: 0.289 local terms energy: -127.355991 where: bonds (distance) C4'-P energy: -35.699 bonds (distance) P-C4' energy: -37.472 flat angles C4'-P-C4' energy: -34.486 flat angles P-C4'-P energy: -15.219 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: 1, replica: 3 ===================================== Write number: 383 Temperature: 0.900000 Total energy: -804.549357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -804.549357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -804.549357 (E_RNA) where: Base-Base interactions energy: -562.496 where: short stacking energy: -229.216 Base-Backbone interact. energy: -2.341 local terms energy: -239.712451 where: bonds (distance) C4'-P energy: -47.773 bonds (distance) P-C4' energy: -44.888 flat angles C4'-P-C4' energy: -55.133 flat angles P-C4'-P energy: -28.797 tors. eta vs tors. theta energy: -63.121 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: 9 ===================================== Write number: 383 Temperature: 0.950000 Total energy: -725.680141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.680141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.680141 (E_RNA) where: Base-Base interactions energy: -494.374 where: short stacking energy: -234.291 Base-Backbone interact. energy: -1.515 local terms energy: -229.791423 where: bonds (distance) C4'-P energy: -36.784 bonds (distance) P-C4' energy: -48.433 flat angles C4'-P-C4' energy: -53.230 flat angles P-C4'-P energy: -26.548 tors. eta vs tors. theta energy: -64.797 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 383 Temperature: 1.000000 Total energy: -728.271046 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.271046 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.271046 (E_RNA) where: Base-Base interactions energy: -490.733 where: short stacking energy: -212.308 Base-Backbone interact. energy: -0.392 local terms energy: -237.146002 where: bonds (distance) C4'-P energy: -40.617 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -49.260 flat angles P-C4'-P energy: -33.779 tors. eta vs tors. theta energy: -67.488 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: 4, replica: 8 ===================================== Write number: 383 Temperature: 1.050000 Total energy: -697.538217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.538217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.538217 (E_RNA) where: Base-Base interactions energy: -463.812 where: short stacking energy: -210.147 Base-Backbone interact. energy: -0.777 local terms energy: -232.949619 where: bonds (distance) C4'-P energy: -47.934 bonds (distance) P-C4' energy: -40.083 flat angles C4'-P-C4' energy: -49.247 flat angles P-C4'-P energy: -28.403 tors. eta vs tors. theta energy: -67.282 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 383 Temperature: 1.100000 Total energy: -640.321572 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.321572 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.321572 (E_RNA) where: Base-Base interactions energy: -436.355 where: short stacking energy: -194.782 Base-Backbone interact. energy: -0.000 local terms energy: -203.966586 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -43.602 flat angles C4'-P-C4' energy: -40.041 flat angles P-C4'-P energy: -27.453 tors. eta vs tors. theta energy: -49.764 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: 6, replica: 4 ===================================== Write number: 383 Temperature: 1.150000 Total energy: -603.522730 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -603.522730 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -603.522730 (E_RNA) where: Base-Base interactions energy: -396.846 where: short stacking energy: -195.108 Base-Backbone interact. energy: -0.066 local terms energy: -206.610300 where: bonds (distance) C4'-P energy: -37.871 bonds (distance) P-C4' energy: -45.727 flat angles C4'-P-C4' energy: -43.370 flat angles P-C4'-P energy: -28.533 tors. eta vs tors. theta energy: -51.110 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: 2 ===================================== Write number: 383 Temperature: 1.200000 Total energy: -503.561665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -503.561665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -503.561665 (E_RNA) where: Base-Base interactions energy: -319.145 where: short stacking energy: -140.066 Base-Backbone interact. energy: -1.265 local terms energy: -183.151940 where: bonds (distance) C4'-P energy: -37.614 bonds (distance) P-C4' energy: -45.386 flat angles C4'-P-C4' energy: -39.121 flat angles P-C4'-P energy: -25.923 tors. eta vs tors. theta energy: -35.108 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 383 Temperature: 1.250000 Total energy: -366.602340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -366.602340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -366.602340 (E_RNA) where: Base-Base interactions energy: -204.763 where: short stacking energy: -111.346 Base-Backbone interact. energy: 2.561 local terms energy: -164.400596 where: bonds (distance) C4'-P energy: -38.747 bonds (distance) P-C4' energy: -42.655 flat angles C4'-P-C4' energy: -38.487 flat angles P-C4'-P energy: -21.812 tors. eta vs tors. theta energy: -22.700 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: 383 Temperature: 1.300000 Total energy: -328.280256 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.280256 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.280256 (E_RNA) where: Base-Base interactions energy: -191.500 where: short stacking energy: -101.743 Base-Backbone interact. energy: -0.740 local terms energy: -136.040169 where: bonds (distance) C4'-P energy: -33.050 bonds (distance) P-C4' energy: -38.410 flat angles C4'-P-C4' energy: -29.589 flat angles P-C4'-P energy: -14.531 tors. eta vs tors. theta energy: -20.459 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 383 Temperature: 1.350000 Total energy: -212.305855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.305855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.305855 (E_RNA) where: Base-Base interactions energy: -93.573 where: short stacking energy: -56.093 Base-Backbone interact. energy: 5.527 local terms energy: -124.258962 where: bonds (distance) C4'-P energy: -37.885 bonds (distance) P-C4' energy: -37.537 flat angles C4'-P-C4' energy: -30.096 flat angles P-C4'-P energy: -19.519 tors. eta vs tors. theta energy: 0.777 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: 1, replica: 3 ===================================== Write number: 384 Temperature: 0.900000 Total energy: -785.573521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.573521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.573521 (E_RNA) where: Base-Base interactions energy: -556.341 where: short stacking energy: -235.099 Base-Backbone interact. energy: -3.254 local terms energy: -225.978758 where: bonds (distance) C4'-P energy: -42.556 bonds (distance) P-C4' energy: -45.543 flat angles C4'-P-C4' energy: -47.256 flat angles P-C4'-P energy: -31.834 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: 2, replica: 9 ===================================== Write number: 384 Temperature: 0.950000 Total energy: -736.039100 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.039100 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.039100 (E_RNA) where: Base-Base interactions energy: -498.873 where: short stacking energy: -214.832 Base-Backbone interact. energy: -1.404 local terms energy: -235.761656 where: bonds (distance) C4'-P energy: -46.893 bonds (distance) P-C4' energy: -41.134 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -33.854 tors. eta vs tors. theta energy: -64.067 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: 3, replica: 8 ===================================== Write number: 384 Temperature: 1.000000 Total energy: -725.560968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.560968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.560968 (E_RNA) where: Base-Base interactions energy: -471.610 where: short stacking energy: -224.916 Base-Backbone interact. energy: -0.353 local terms energy: -253.597643 where: bonds (distance) C4'-P energy: -49.505 bonds (distance) P-C4' energy: -42.794 flat angles C4'-P-C4' energy: -54.247 flat angles P-C4'-P energy: -38.270 tors. eta vs tors. theta energy: -68.781 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 384 Temperature: 1.050000 Total energy: -716.647493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.647493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.647493 (E_RNA) where: Base-Base interactions energy: -488.351 where: short stacking energy: -223.319 Base-Backbone interact. energy: -0.657 local terms energy: -227.640168 where: bonds (distance) C4'-P energy: -46.927 bonds (distance) P-C4' energy: -39.960 flat angles C4'-P-C4' energy: -43.263 flat angles P-C4'-P energy: -33.677 tors. eta vs tors. theta energy: -63.814 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 384 Temperature: 1.100000 Total energy: -618.777836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -618.777836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -618.777836 (E_RNA) where: Base-Base interactions energy: -421.984 where: short stacking energy: -174.157 Base-Backbone interact. energy: -0.305 local terms energy: -196.488353 where: bonds (distance) C4'-P energy: -40.765 bonds (distance) P-C4' energy: -41.566 flat angles C4'-P-C4' energy: -39.696 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -46.133 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 384 Temperature: 1.150000 Total energy: -612.430118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.430118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.430118 (E_RNA) where: Base-Base interactions energy: -399.552 where: short stacking energy: -186.415 Base-Backbone interact. energy: -0.584 local terms energy: -212.293799 where: bonds (distance) C4'-P energy: -43.632 bonds (distance) P-C4' energy: -47.905 flat angles C4'-P-C4' energy: -46.323 flat angles P-C4'-P energy: -26.045 tors. eta vs tors. theta energy: -48.389 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: 7, replica: 2 ===================================== Write number: 384 Temperature: 1.200000 Total energy: -478.803225 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.803225 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.803225 (E_RNA) where: Base-Base interactions energy: -300.019 where: short stacking energy: -142.814 Base-Backbone interact. energy: -0.515 local terms energy: -178.268868 where: bonds (distance) C4'-P energy: -27.353 bonds (distance) P-C4' energy: -48.727 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -21.282 tors. eta vs tors. theta energy: -31.935 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: 8, replica: 7 ===================================== Write number: 384 Temperature: 1.250000 Total energy: -333.345732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -333.345732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -333.345732 (E_RNA) where: Base-Base interactions energy: -177.082 where: short stacking energy: -89.467 Base-Backbone interact. energy: -0.582 local terms energy: -155.681372 where: bonds (distance) C4'-P energy: -47.192 bonds (distance) P-C4' energy: -32.891 flat angles C4'-P-C4' energy: -39.253 flat angles P-C4'-P energy: -19.285 tors. eta vs tors. theta energy: -17.060 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: 1 ===================================== Write number: 384 Temperature: 1.300000 Total energy: -292.200559 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.200559 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.200559 (E_RNA) where: Base-Base interactions energy: -157.574 where: short stacking energy: -89.807 Base-Backbone interact. energy: 0.147 local terms energy: -134.774224 where: bonds (distance) C4'-P energy: -31.219 bonds (distance) P-C4' energy: -44.376 flat angles C4'-P-C4' energy: -40.708 flat angles P-C4'-P energy: -17.490 tors. eta vs tors. theta energy: -0.981 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: 10, replica: 5 ===================================== Write number: 384 Temperature: 1.350000 Total energy: -199.650162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.650162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.650162 (E_RNA) where: Base-Base interactions energy: -75.670 where: short stacking energy: -72.348 Base-Backbone interact. energy: -0.807 local terms energy: -123.172760 where: bonds (distance) C4'-P energy: -31.546 bonds (distance) P-C4' energy: -38.775 flat angles C4'-P-C4' energy: -29.344 flat angles P-C4'-P energy: -27.068 tors. eta vs tors. theta energy: 3.560 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: 1, replica: 3 ===================================== Write number: 385 Temperature: 0.900000 Total energy: -792.518968 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.518968 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.518968 (E_RNA) where: Base-Base interactions energy: -557.037 where: short stacking energy: -227.454 Base-Backbone interact. energy: 0.216 local terms energy: -235.697929 where: bonds (distance) C4'-P energy: -44.637 bonds (distance) P-C4' energy: -42.299 flat angles C4'-P-C4' energy: -47.435 flat angles P-C4'-P energy: -37.292 tors. eta vs tors. theta energy: -64.036 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 385 Temperature: 0.950000 Total energy: -723.209165 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.209165 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.209165 (E_RNA) where: Base-Base interactions energy: -498.277 where: short stacking energy: -203.698 Base-Backbone interact. energy: 0.206 local terms energy: -225.137358 where: bonds (distance) C4'-P energy: -39.489 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -44.487 flat angles P-C4'-P energy: -33.802 tors. eta vs tors. theta energy: -58.825 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: 8 ===================================== Write number: 385 Temperature: 1.000000 Total energy: -717.576671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.576671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.576671 (E_RNA) where: Base-Base interactions energy: -477.173 where: short stacking energy: -225.313 Base-Backbone interact. energy: -1.510 local terms energy: -238.893897 where: bonds (distance) C4'-P energy: -43.147 bonds (distance) P-C4' energy: -38.633 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -36.659 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: 6 ===================================== Write number: 385 Temperature: 1.050000 Total energy: -691.819697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.819697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.819697 (E_RNA) where: Base-Base interactions energy: -460.266 where: short stacking energy: -195.473 Base-Backbone interact. energy: -0.809 local terms energy: -230.745314 where: bonds (distance) C4'-P energy: -32.529 bonds (distance) P-C4' energy: -45.567 flat angles C4'-P-C4' energy: -53.311 flat angles P-C4'-P energy: -35.491 tors. eta vs tors. theta energy: -63.848 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: 10 ===================================== Write number: 385 Temperature: 1.100000 Total energy: -609.123387 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.123387 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.123387 (E_RNA) where: Base-Base interactions energy: -417.230 where: short stacking energy: -154.073 Base-Backbone interact. energy: -0.650 local terms energy: -191.243497 where: bonds (distance) C4'-P energy: -37.972 bonds (distance) P-C4' energy: -41.347 flat angles C4'-P-C4' energy: -44.618 flat angles P-C4'-P energy: -27.495 tors. eta vs tors. theta energy: -39.811 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: 6, replica: 4 ===================================== Write number: 385 Temperature: 1.150000 Total energy: -586.716372 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -586.716372 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -586.716372 (E_RNA) where: Base-Base interactions energy: -387.154 where: short stacking energy: -173.415 Base-Backbone interact. energy: -0.755 local terms energy: -198.808076 where: bonds (distance) C4'-P energy: -33.102 bonds (distance) P-C4' energy: -42.973 flat angles C4'-P-C4' energy: -41.204 flat angles P-C4'-P energy: -32.967 tors. eta vs tors. theta energy: -48.562 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: 2 ===================================== Write number: 385 Temperature: 1.200000 Total energy: -494.378148 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.378148 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.378148 (E_RNA) where: Base-Base interactions energy: -320.436 where: short stacking energy: -141.406 Base-Backbone interact. energy: -1.104 local terms energy: -172.838518 where: bonds (distance) C4'-P energy: -34.368 bonds (distance) P-C4' energy: -42.270 flat angles C4'-P-C4' energy: -44.703 flat angles P-C4'-P energy: -21.926 tors. eta vs tors. theta energy: -29.571 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: 1 ===================================== Write number: 385 Temperature: 1.250000 Total energy: -297.992049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -297.992049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -297.992049 (E_RNA) where: Base-Base interactions energy: -160.661 where: short stacking energy: -97.912 Base-Backbone interact. energy: 5.992 local terms energy: -143.322904 where: bonds (distance) C4'-P energy: -35.407 bonds (distance) P-C4' energy: -39.143 flat angles C4'-P-C4' energy: -37.757 flat angles P-C4'-P energy: -20.233 tors. eta vs tors. theta energy: -10.783 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: 9, replica: 7 ===================================== Write number: 385 Temperature: 1.300000 Total energy: -328.598164 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -328.598164 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -328.598164 (E_RNA) where: Base-Base interactions energy: -166.667 where: short stacking energy: -75.809 Base-Backbone interact. energy: 0.745 local terms energy: -162.675677 where: bonds (distance) C4'-P energy: -33.243 bonds (distance) P-C4' energy: -43.017 flat angles C4'-P-C4' energy: -48.364 flat angles P-C4'-P energy: -25.823 tors. eta vs tors. theta energy: -12.228 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: 5 ===================================== Write number: 385 Temperature: 1.350000 Total energy: -237.511039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.511039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.511039 (E_RNA) where: Base-Base interactions energy: -117.729 where: short stacking energy: -77.604 Base-Backbone interact. energy: -1.480 local terms energy: -118.302653 where: bonds (distance) C4'-P energy: -35.656 bonds (distance) P-C4' energy: -32.353 flat angles C4'-P-C4' energy: -22.852 flat angles P-C4'-P energy: -19.438 tors. eta vs tors. theta energy: -8.004 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 386 Temperature: 0.900000 Total energy: -791.918627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.918627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.918627 (E_RNA) where: Base-Base interactions energy: -542.475 where: short stacking energy: -221.388 Base-Backbone interact. energy: -2.178 local terms energy: -247.265495 where: bonds (distance) C4'-P energy: -45.083 bonds (distance) P-C4' energy: -47.809 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -37.086 tors. eta vs tors. theta energy: -65.367 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: 386 Temperature: 0.950000 Total energy: -720.073616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.073616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.073616 (E_RNA) where: Base-Base interactions energy: -499.701 where: short stacking energy: -212.070 Base-Backbone interact. energy: 2.298 local terms energy: -222.670509 where: bonds (distance) C4'-P energy: -42.845 bonds (distance) P-C4' energy: -38.719 flat angles C4'-P-C4' energy: -45.819 flat angles P-C4'-P energy: -30.882 tors. eta vs tors. theta energy: -64.405 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: 3, replica: 8 ===================================== Write number: 386 Temperature: 1.000000 Total energy: -716.521762 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.521762 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.521762 (E_RNA) where: Base-Base interactions energy: -472.523 where: short stacking energy: -217.076 Base-Backbone interact. energy: -0.719 local terms energy: -243.279421 where: bonds (distance) C4'-P energy: -50.733 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -47.612 flat angles P-C4'-P energy: -35.785 tors. eta vs tors. theta energy: -63.961 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: 4, replica: 6 ===================================== Write number: 386 Temperature: 1.050000 Total energy: -653.076797 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.076797 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.076797 (E_RNA) where: Base-Base interactions energy: -427.276 where: short stacking energy: -195.582 Base-Backbone interact. energy: -1.366 local terms energy: -224.434530 where: bonds (distance) C4'-P energy: -46.131 bonds (distance) P-C4' energy: -48.655 flat angles C4'-P-C4' energy: -44.449 flat angles P-C4'-P energy: -27.239 tors. eta vs tors. theta energy: -57.960 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: 5, replica: 4 ===================================== Write number: 386 Temperature: 1.100000 Total energy: -596.934565 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.934565 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.934565 (E_RNA) where: Base-Base interactions energy: -395.266 where: short stacking energy: -184.837 Base-Backbone interact. energy: -0.543 local terms energy: -201.125343 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -44.867 flat angles C4'-P-C4' energy: -42.544 flat angles P-C4'-P energy: -24.464 tors. eta vs tors. theta energy: -47.766 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: 386 Temperature: 1.150000 Total energy: -573.804788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.804788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.804788 (E_RNA) where: Base-Base interactions energy: -401.989 where: short stacking energy: -161.995 Base-Backbone interact. energy: -0.808 local terms energy: -171.007367 where: bonds (distance) C4'-P energy: -25.449 bonds (distance) P-C4' energy: -46.413 flat angles C4'-P-C4' energy: -42.122 flat angles P-C4'-P energy: -23.879 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: 7, replica: 2 ===================================== Write number: 386 Temperature: 1.200000 Total energy: -502.450865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -502.450865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -502.450865 (E_RNA) where: Base-Base interactions energy: -319.120 where: short stacking energy: -135.381 Base-Backbone interact. energy: 0.504 local terms energy: -183.834612 where: bonds (distance) C4'-P energy: -36.998 bonds (distance) P-C4' energy: -36.391 flat angles C4'-P-C4' energy: -49.749 flat angles P-C4'-P energy: -29.486 tors. eta vs tors. theta energy: -31.210 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: 1 ===================================== Write number: 386 Temperature: 1.250000 Total energy: -324.342038 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -324.342038 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -324.342038 (E_RNA) where: Base-Base interactions energy: -183.457 where: short stacking energy: -91.477 Base-Backbone interact. energy: -0.558 local terms energy: -140.326624 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -38.230 flat angles C4'-P-C4' energy: -29.783 flat angles P-C4'-P energy: -16.701 tors. eta vs tors. theta energy: -16.043 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: 9, replica: 7 ===================================== Write number: 386 Temperature: 1.300000 Total energy: -307.871944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -307.871944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -307.871944 (E_RNA) where: Base-Base interactions energy: -172.065 where: short stacking energy: -94.290 Base-Backbone interact. energy: -1.948 local terms energy: -133.858375 where: bonds (distance) C4'-P energy: -22.082 bonds (distance) P-C4' energy: -44.311 flat angles C4'-P-C4' energy: -25.723 flat angles P-C4'-P energy: -28.901 tors. eta vs tors. theta energy: -12.841 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 386 Temperature: 1.350000 Total energy: -284.372409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.372409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.372409 (E_RNA) where: Base-Base interactions energy: -160.061 where: short stacking energy: -83.741 Base-Backbone interact. energy: -0.890 local terms energy: -123.421206 where: bonds (distance) C4'-P energy: -39.127 bonds (distance) P-C4' energy: -33.422 flat angles C4'-P-C4' energy: -32.489 flat angles P-C4'-P energy: -17.714 tors. eta vs tors. theta energy: -0.669 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: 1, replica: 3 ===================================== Write number: 387 Temperature: 0.900000 Total energy: -801.059578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -801.059578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -801.059578 (E_RNA) where: Base-Base interactions energy: -554.569 where: short stacking energy: -225.888 Base-Backbone interact. energy: 0.311 local terms energy: -246.801784 where: bonds (distance) C4'-P energy: -51.521 bonds (distance) P-C4' energy: -47.942 flat angles C4'-P-C4' energy: -51.356 flat angles P-C4'-P energy: -32.969 tors. eta vs tors. theta energy: -63.013 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: 9 ===================================== Write number: 387 Temperature: 0.950000 Total energy: -731.000961 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.000961 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.000961 (E_RNA) where: Base-Base interactions energy: -488.004 where: short stacking energy: -225.007 Base-Backbone interact. energy: -1.115 local terms energy: -241.882172 where: bonds (distance) C4'-P energy: -48.945 bonds (distance) P-C4' energy: -45.284 flat angles C4'-P-C4' energy: -53.697 flat angles P-C4'-P energy: -32.761 tors. eta vs tors. theta energy: -61.195 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: 8 ===================================== Write number: 387 Temperature: 1.000000 Total energy: -719.070882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.070882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.070882 (E_RNA) where: Base-Base interactions energy: -473.703 where: short stacking energy: -230.235 Base-Backbone interact. energy: 0.178 local terms energy: -245.545958 where: bonds (distance) C4'-P energy: -45.570 bonds (distance) P-C4' energy: -48.213 flat angles C4'-P-C4' energy: -52.183 flat angles P-C4'-P energy: -29.704 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: 4, replica: 6 ===================================== Write number: 387 Temperature: 1.050000 Total energy: -651.941704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.941704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.941704 (E_RNA) where: Base-Base interactions energy: -430.952 where: short stacking energy: -200.713 Base-Backbone interact. energy: -0.208 local terms energy: -220.781939 where: bonds (distance) C4'-P energy: -42.767 bonds (distance) P-C4' energy: -41.236 flat angles C4'-P-C4' energy: -40.549 flat angles P-C4'-P energy: -35.414 tors. eta vs tors. theta energy: -60.816 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: 387 Temperature: 1.100000 Total energy: -582.074390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.074390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.074390 (E_RNA) where: Base-Base interactions energy: -397.978 where: short stacking energy: -190.932 Base-Backbone interact. energy: -0.421 local terms energy: -183.675528 where: bonds (distance) C4'-P energy: -37.700 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -43.639 flat angles P-C4'-P energy: -24.159 tors. eta vs tors. theta energy: -42.735 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: 10 ===================================== Write number: 387 Temperature: 1.150000 Total energy: -587.071167 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -587.071167 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -587.071167 (E_RNA) where: Base-Base interactions energy: -401.476 where: short stacking energy: -169.961 Base-Backbone interact. energy: -1.255 local terms energy: -184.340084 where: bonds (distance) C4'-P energy: -38.265 bonds (distance) P-C4' energy: -33.268 flat angles C4'-P-C4' energy: -41.913 flat angles P-C4'-P energy: -35.623 tors. eta vs tors. theta energy: -35.271 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: 7, replica: 2 ===================================== Write number: 387 Temperature: 1.200000 Total energy: -501.700023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.700023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.700023 (E_RNA) where: Base-Base interactions energy: -313.369 where: short stacking energy: -131.773 Base-Backbone interact. energy: -0.284 local terms energy: -188.047664 where: bonds (distance) C4'-P energy: -40.098 bonds (distance) P-C4' energy: -45.369 flat angles C4'-P-C4' energy: -40.234 flat angles P-C4'-P energy: -29.834 tors. eta vs tors. theta energy: -32.513 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: 8, replica: 1 ===================================== Write number: 387 Temperature: 1.250000 Total energy: -345.125821 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -345.125821 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -345.125821 (E_RNA) where: Base-Base interactions energy: -194.388 where: short stacking energy: -101.803 Base-Backbone interact. energy: -1.027 local terms energy: -149.710799 where: bonds (distance) C4'-P energy: -35.227 bonds (distance) P-C4' energy: -36.327 flat angles C4'-P-C4' energy: -35.038 flat angles P-C4'-P energy: -25.988 tors. eta vs tors. theta energy: -17.130 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: 9, replica: 7 ===================================== Write number: 387 Temperature: 1.300000 Total energy: -268.174476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -268.174476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -268.174476 (E_RNA) where: Base-Base interactions energy: -141.506 where: short stacking energy: -91.511 Base-Backbone interact. energy: 1.785 local terms energy: -128.453030 where: bonds (distance) C4'-P energy: -34.762 bonds (distance) P-C4' energy: -35.323 flat angles C4'-P-C4' energy: -21.221 flat angles P-C4'-P energy: -22.753 tors. eta vs tors. theta energy: -14.394 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: 10, replica: 5 ===================================== Write number: 387 Temperature: 1.350000 Total energy: -320.147807 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -320.147807 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -320.147807 (E_RNA) where: Base-Base interactions energy: -198.405 where: short stacking energy: -97.940 Base-Backbone interact. energy: 1.101 local terms energy: -122.844108 where: bonds (distance) C4'-P energy: -23.148 bonds (distance) P-C4' energy: -44.054 flat angles C4'-P-C4' energy: -26.965 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: -7.466 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: 1, replica: 3 ===================================== Write number: 388 Temperature: 0.900000 Total energy: -792.973738 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.973738 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.973738 (E_RNA) where: Base-Base interactions energy: -566.971 where: short stacking energy: -232.326 Base-Backbone interact. energy: 4.587 local terms energy: -230.588920 where: bonds (distance) C4'-P energy: -35.132 bonds (distance) P-C4' energy: -48.888 flat angles C4'-P-C4' energy: -50.572 flat angles P-C4'-P energy: -31.230 tors. eta vs tors. theta energy: -64.766 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: 9 ===================================== Write number: 388 Temperature: 0.950000 Total energy: -711.781895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.781895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.781895 (E_RNA) where: Base-Base interactions energy: -484.144 where: short stacking energy: -208.540 Base-Backbone interact. energy: 1.688 local terms energy: -229.325301 where: bonds (distance) C4'-P energy: -48.281 bonds (distance) P-C4' energy: -53.103 flat angles C4'-P-C4' energy: -41.347 flat angles P-C4'-P energy: -32.901 tors. eta vs tors. theta energy: -53.693 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: 8 ===================================== Write number: 388 Temperature: 1.000000 Total energy: -727.053632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.053632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.053632 (E_RNA) where: Base-Base interactions energy: -482.987 where: short stacking energy: -217.749 Base-Backbone interact. energy: 0.877 local terms energy: -244.943893 where: bonds (distance) C4'-P energy: -42.613 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -52.997 flat angles P-C4'-P energy: -33.373 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: 388 Temperature: 1.050000 Total energy: -692.805011 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.805011 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.805011 (E_RNA) where: Base-Base interactions energy: -468.217 where: short stacking energy: -211.064 Base-Backbone interact. energy: -0.903 local terms energy: -223.685631 where: bonds (distance) C4'-P energy: -40.878 bonds (distance) P-C4' energy: -45.425 flat angles C4'-P-C4' energy: -41.677 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -65.877 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: 5, replica: 4 ===================================== Write number: 388 Temperature: 1.100000 Total energy: -583.660182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.660182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.660182 (E_RNA) where: Base-Base interactions energy: -379.345 where: short stacking energy: -169.642 Base-Backbone interact. energy: -0.942 local terms energy: -203.373714 where: bonds (distance) C4'-P energy: -38.025 bonds (distance) P-C4' energy: -38.241 flat angles C4'-P-C4' energy: -48.538 flat angles P-C4'-P energy: -30.797 tors. eta vs tors. theta energy: -47.773 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: 10 ===================================== Write number: 388 Temperature: 1.150000 Total energy: -619.887993 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.887993 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.887993 (E_RNA) where: Base-Base interactions energy: -431.734 where: short stacking energy: -175.894 Base-Backbone interact. energy: -1.166 local terms energy: -186.988791 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -40.350 flat angles C4'-P-C4' energy: -38.306 flat angles P-C4'-P energy: -24.919 tors. eta vs tors. theta energy: -43.484 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: 2 ===================================== Write number: 388 Temperature: 1.200000 Total energy: -473.781536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.781536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.781536 (E_RNA) where: Base-Base interactions energy: -299.774 where: short stacking energy: -141.096 Base-Backbone interact. energy: -0.558 local terms energy: -173.449702 where: bonds (distance) C4'-P energy: -33.541 bonds (distance) P-C4' energy: -37.658 flat angles C4'-P-C4' energy: -42.026 flat angles P-C4'-P energy: -32.594 tors. eta vs tors. theta energy: -27.631 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: 388 Temperature: 1.250000 Total energy: -353.364655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.364655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.364655 (E_RNA) where: Base-Base interactions energy: -188.384 where: short stacking energy: -93.921 Base-Backbone interact. energy: -1.332 local terms energy: -163.648274 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -42.616 flat angles C4'-P-C4' energy: -37.526 flat angles P-C4'-P energy: -24.684 tors. eta vs tors. theta energy: -18.971 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: 7 ===================================== Write number: 388 Temperature: 1.300000 Total energy: -262.337208 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.337208 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.337208 (E_RNA) where: Base-Base interactions energy: -117.659 where: short stacking energy: -78.901 Base-Backbone interact. energy: -0.113 local terms energy: -144.564915 where: bonds (distance) C4'-P energy: -32.364 bonds (distance) P-C4' energy: -43.312 flat angles C4'-P-C4' energy: -35.526 flat angles P-C4'-P energy: -29.523 tors. eta vs tors. theta energy: -3.839 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: 5 ===================================== Write number: 388 Temperature: 1.350000 Total energy: -210.332172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.332172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.332172 (E_RNA) where: Base-Base interactions energy: -91.107 where: short stacking energy: -64.672 Base-Backbone interact. energy: 0.066 local terms energy: -119.291140 where: bonds (distance) C4'-P energy: -34.639 bonds (distance) P-C4' energy: -39.157 flat angles C4'-P-C4' energy: -36.575 flat angles P-C4'-P energy: -12.983 tors. eta vs tors. theta energy: 4.063 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: 1, replica: 3 ===================================== Write number: 389 Temperature: 0.900000 Total energy: -794.603431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.603431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.603431 (E_RNA) where: Base-Base interactions energy: -560.459 where: short stacking energy: -233.445 Base-Backbone interact. energy: 0.021 local terms energy: -234.164965 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -41.855 flat angles C4'-P-C4' energy: -51.982 flat angles P-C4'-P energy: -32.487 tors. eta vs tors. theta energy: -67.586 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: 2, replica: 9 ===================================== Write number: 389 Temperature: 0.950000 Total energy: -716.007582 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.007582 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.007582 (E_RNA) where: Base-Base interactions energy: -487.117 where: short stacking energy: -221.973 Base-Backbone interact. energy: -0.616 local terms energy: -228.274959 where: bonds (distance) C4'-P energy: -41.276 bonds (distance) P-C4' energy: -47.743 flat angles C4'-P-C4' energy: -51.116 flat angles P-C4'-P energy: -33.563 tors. eta vs tors. theta energy: -54.577 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: 3, replica: 8 ===================================== Write number: 389 Temperature: 1.000000 Total energy: -727.047381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.047381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.047381 (E_RNA) where: Base-Base interactions energy: -477.044 where: short stacking energy: -222.409 Base-Backbone interact. energy: -0.194 local terms energy: -249.809892 where: bonds (distance) C4'-P energy: -44.634 bonds (distance) P-C4' energy: -48.429 flat angles C4'-P-C4' energy: -52.095 flat angles P-C4'-P energy: -35.068 tors. eta vs tors. theta energy: -69.584 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: 4, replica: 6 ===================================== Write number: 389 Temperature: 1.050000 Total energy: -674.949725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.949725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.949725 (E_RNA) where: Base-Base interactions energy: -466.969 where: short stacking energy: -213.616 Base-Backbone interact. energy: -0.136 local terms energy: -207.844599 where: bonds (distance) C4'-P energy: -34.373 bonds (distance) P-C4' energy: -37.377 flat angles C4'-P-C4' energy: -47.699 flat angles P-C4'-P energy: -29.139 tors. eta vs tors. theta energy: -59.257 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 389 Temperature: 1.100000 Total energy: -589.923685 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.923685 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.923685 (E_RNA) where: Base-Base interactions energy: -371.950 where: short stacking energy: -164.911 Base-Backbone interact. energy: -0.351 local terms energy: -217.622672 where: bonds (distance) C4'-P energy: -44.059 bonds (distance) P-C4' energy: -47.253 flat angles C4'-P-C4' energy: -45.463 flat angles P-C4'-P energy: -28.577 tors. eta vs tors. theta energy: -52.271 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 389 Temperature: 1.150000 Total energy: -566.641180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.641180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.641180 (E_RNA) where: Base-Base interactions energy: -380.395 where: short stacking energy: -156.964 Base-Backbone interact. energy: -0.409 local terms energy: -185.837804 where: bonds (distance) C4'-P energy: -40.855 bonds (distance) P-C4' energy: -35.638 flat angles C4'-P-C4' energy: -39.298 flat angles P-C4'-P energy: -32.280 tors. eta vs tors. theta energy: -37.767 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 389 Temperature: 1.200000 Total energy: -469.280814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.280814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.280814 (E_RNA) where: Base-Base interactions energy: -304.360 where: short stacking energy: -128.459 Base-Backbone interact. energy: -0.897 local terms energy: -164.023305 where: bonds (distance) C4'-P energy: -38.719 bonds (distance) P-C4' energy: -40.085 flat angles C4'-P-C4' energy: -42.346 flat angles P-C4'-P energy: -23.811 tors. eta vs tors. theta energy: -19.062 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: 8, replica: 7 ===================================== Write number: 389 Temperature: 1.250000 Total energy: -304.472012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -304.472012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -304.472012 (E_RNA) where: Base-Base interactions energy: -138.882 where: short stacking energy: -105.503 Base-Backbone interact. energy: -0.377 local terms energy: -165.213456 where: bonds (distance) C4'-P energy: -44.812 bonds (distance) P-C4' energy: -42.328 flat angles C4'-P-C4' energy: -35.297 flat angles P-C4'-P energy: -27.912 tors. eta vs tors. theta energy: -14.865 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: 9, replica: 1 ===================================== Write number: 389 Temperature: 1.300000 Total energy: -353.566716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -353.566716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -353.566716 (E_RNA) where: Base-Base interactions energy: -201.671 where: short stacking energy: -107.884 Base-Backbone interact. energy: 2.502 local terms energy: -154.397392 where: bonds (distance) C4'-P energy: -34.723 bonds (distance) P-C4' energy: -43.851 flat angles C4'-P-C4' energy: -37.750 flat angles P-C4'-P energy: -24.869 tors. eta vs tors. theta energy: -13.204 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 389 Temperature: 1.350000 Total energy: -231.769781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.769781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.769781 (E_RNA) where: Base-Base interactions energy: -88.672 where: short stacking energy: -69.536 Base-Backbone interact. energy: 2.641 local terms energy: -145.738983 where: bonds (distance) C4'-P energy: -35.507 bonds (distance) P-C4' energy: -40.757 flat angles C4'-P-C4' energy: -42.746 flat angles P-C4'-P energy: -21.442 tors. eta vs tors. theta energy: -5.287 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: 1, replica: 3 ===================================== Write number: 390 Temperature: 0.900000 Total energy: -776.756518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.756518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.756518 (E_RNA) where: Base-Base interactions energy: -535.635 where: short stacking energy: -219.737 Base-Backbone interact. energy: -1.660 local terms energy: -239.461617 where: bonds (distance) C4'-P energy: -49.282 bonds (distance) P-C4' energy: -50.224 flat angles C4'-P-C4' energy: -47.490 flat angles P-C4'-P energy: -31.767 tors. eta vs tors. theta energy: -60.697 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: 2, replica: 9 ===================================== Write number: 390 Temperature: 0.950000 Total energy: -729.016366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.016366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.016366 (E_RNA) where: Base-Base interactions energy: -488.076 where: short stacking energy: -226.829 Base-Backbone interact. energy: -0.531 local terms energy: -240.409053 where: bonds (distance) C4'-P energy: -42.234 bonds (distance) P-C4' energy: -52.207 flat angles C4'-P-C4' energy: -49.419 flat angles P-C4'-P energy: -31.807 tors. eta vs tors. theta energy: -64.741 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: 3, replica: 8 ===================================== Write number: 390 Temperature: 1.000000 Total energy: -705.651204 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.651204 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.651204 (E_RNA) where: Base-Base interactions energy: -468.687 where: short stacking energy: -230.596 Base-Backbone interact. energy: 0.562 local terms energy: -237.525537 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -39.998 flat angles C4'-P-C4' energy: -47.607 flat angles P-C4'-P energy: -35.569 tors. eta vs tors. theta energy: -69.100 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: 6 ===================================== Write number: 390 Temperature: 1.050000 Total energy: -696.434868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.434868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.434868 (E_RNA) where: Base-Base interactions energy: -464.368 where: short stacking energy: -203.866 Base-Backbone interact. energy: -0.400 local terms energy: -231.667350 where: bonds (distance) C4'-P energy: -36.349 bonds (distance) P-C4' energy: -44.230 flat angles C4'-P-C4' energy: -53.924 flat angles P-C4'-P energy: -34.716 tors. eta vs tors. theta energy: -62.448 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: 5, replica: 4 ===================================== Write number: 390 Temperature: 1.100000 Total energy: -616.577535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.577535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.577535 (E_RNA) where: Base-Base interactions energy: -420.774 where: short stacking energy: -186.175 Base-Backbone interact. energy: 0.539 local terms energy: -196.342797 where: bonds (distance) C4'-P energy: -36.609 bonds (distance) P-C4' energy: -44.824 flat angles C4'-P-C4' energy: -34.838 flat angles P-C4'-P energy: -32.125 tors. eta vs tors. theta energy: -47.946 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: 6, replica: 10 ===================================== Write number: 390 Temperature: 1.150000 Total energy: -622.050300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.050300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.050300 (E_RNA) where: Base-Base interactions energy: -429.735 where: short stacking energy: -164.020 Base-Backbone interact. energy: 1.063 local terms energy: -193.378502 where: bonds (distance) C4'-P energy: -37.174 bonds (distance) P-C4' energy: -41.195 flat angles C4'-P-C4' energy: -44.172 flat angles P-C4'-P energy: -33.050 tors. eta vs tors. theta energy: -37.788 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: 2 ===================================== Write number: 390 Temperature: 1.200000 Total energy: -494.545728 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -494.545728 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -494.545728 (E_RNA) where: Base-Base interactions energy: -319.223 where: short stacking energy: -135.153 Base-Backbone interact. energy: -0.947 local terms energy: -174.375173 where: bonds (distance) C4'-P energy: -30.210 bonds (distance) P-C4' energy: -44.941 flat angles C4'-P-C4' energy: -42.717 flat angles P-C4'-P energy: -25.915 tors. eta vs tors. theta energy: -30.592 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: 8, replica: 7 ===================================== Write number: 390 Temperature: 1.250000 Total energy: -310.463555 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.463555 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.463555 (E_RNA) where: Base-Base interactions energy: -155.997 where: short stacking energy: -83.628 Base-Backbone interact. energy: -0.319 local terms energy: -154.147434 where: bonds (distance) C4'-P energy: -41.458 bonds (distance) P-C4' energy: -50.602 flat angles C4'-P-C4' energy: -27.411 flat angles P-C4'-P energy: -25.901 tors. eta vs tors. theta energy: -8.776 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: 9, replica: 1 ===================================== Write number: 390 Temperature: 1.300000 Total energy: -365.926745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -365.926745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -365.926745 (E_RNA) where: Base-Base interactions energy: -207.082 where: short stacking energy: -115.795 Base-Backbone interact. energy: 0.248 local terms energy: -159.092994 where: bonds (distance) C4'-P energy: -33.166 bonds (distance) P-C4' energy: -47.552 flat angles C4'-P-C4' energy: -38.236 flat angles P-C4'-P energy: -22.604 tors. eta vs tors. theta energy: -17.536 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 390 Temperature: 1.350000 Total energy: -202.637290 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.637290 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.637290 (E_RNA) where: Base-Base interactions energy: -82.986 where: short stacking energy: -59.621 Base-Backbone interact. energy: -0.530 local terms energy: -119.120981 where: bonds (distance) C4'-P energy: -23.019 bonds (distance) P-C4' energy: -40.984 flat angles C4'-P-C4' energy: -38.528 flat angles P-C4'-P energy: -18.938 tors. eta vs tors. theta energy: 2.348 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: 1, replica: 3 ===================================== Write number: 391 Temperature: 0.900000 Total energy: -799.086516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -799.086516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -799.086516 (E_RNA) where: Base-Base interactions energy: -563.693 where: short stacking energy: -223.314 Base-Backbone interact. energy: -1.453 local terms energy: -233.939765 where: bonds (distance) C4'-P energy: -42.457 bonds (distance) P-C4' energy: -46.415 flat angles C4'-P-C4' energy: -46.276 flat angles P-C4'-P energy: -31.267 tors. eta vs tors. theta energy: -67.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 391 Temperature: 0.950000 Total energy: -729.307808 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.307808 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.307808 (E_RNA) where: Base-Base interactions energy: -481.149 where: short stacking energy: -237.740 Base-Backbone interact. energy: -0.031 local terms energy: -248.127709 where: bonds (distance) C4'-P energy: -40.126 bonds (distance) P-C4' energy: -44.536 flat angles C4'-P-C4' energy: -51.160 flat angles P-C4'-P energy: -39.757 tors. eta vs tors. theta energy: -72.547 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: 9 ===================================== Write number: 391 Temperature: 1.000000 Total energy: -712.523633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.523633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.523633 (E_RNA) where: Base-Base interactions energy: -481.770 where: short stacking energy: -222.708 Base-Backbone interact. energy: 0.265 local terms energy: -231.018312 where: bonds (distance) C4'-P energy: -41.359 bonds (distance) P-C4' energy: -41.183 flat angles C4'-P-C4' energy: -52.043 flat angles P-C4'-P energy: -32.733 tors. eta vs tors. theta energy: -63.701 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: 6 ===================================== Write number: 391 Temperature: 1.050000 Total energy: -686.261967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.261967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.261967 (E_RNA) where: Base-Base interactions energy: -469.807 where: short stacking energy: -210.588 Base-Backbone interact. energy: -0.242 local terms energy: -216.213433 where: bonds (distance) C4'-P energy: -29.485 bonds (distance) P-C4' energy: -41.317 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -33.747 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: 5, replica: 4 ===================================== Write number: 391 Temperature: 1.100000 Total energy: -613.129674 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.129674 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.129674 (E_RNA) where: Base-Base interactions energy: -414.629 where: short stacking energy: -190.362 Base-Backbone interact. energy: -0.482 local terms energy: -198.019116 where: bonds (distance) C4'-P energy: -35.938 bonds (distance) P-C4' energy: -44.630 flat angles C4'-P-C4' energy: -41.637 flat angles P-C4'-P energy: -29.977 tors. eta vs tors. theta energy: -45.837 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: 391 Temperature: 1.150000 Total energy: -599.831008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.831008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.831008 (E_RNA) where: Base-Base interactions energy: -394.794 where: short stacking energy: -183.387 Base-Backbone interact. energy: 0.940 local terms energy: -205.977336 where: bonds (distance) C4'-P energy: -39.657 bonds (distance) P-C4' energy: -46.747 flat angles C4'-P-C4' energy: -45.552 flat angles P-C4'-P energy: -27.046 tors. eta vs tors. theta energy: -46.976 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: 2 ===================================== Write number: 391 Temperature: 1.200000 Total energy: -491.991052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.991052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.991052 (E_RNA) where: Base-Base interactions energy: -322.348 where: short stacking energy: -145.663 Base-Backbone interact. energy: -0.887 local terms energy: -168.756475 where: bonds (distance) C4'-P energy: -33.375 bonds (distance) P-C4' energy: -47.015 flat angles C4'-P-C4' energy: -34.856 flat angles P-C4'-P energy: -27.843 tors. eta vs tors. theta energy: -25.668 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: 8, replica: 1 ===================================== Write number: 391 Temperature: 1.250000 Total energy: -410.924939 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -410.924939 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -410.924939 (E_RNA) where: Base-Base interactions energy: -240.442 where: short stacking energy: -107.076 Base-Backbone interact. energy: -1.092 local terms energy: -169.390943 where: bonds (distance) C4'-P energy: -41.401 bonds (distance) P-C4' energy: -48.687 flat angles C4'-P-C4' energy: -41.626 flat angles P-C4'-P energy: -19.416 tors. eta vs tors. theta energy: -18.262 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: 7 ===================================== Write number: 391 Temperature: 1.300000 Total energy: -398.683166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.683166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.683166 (E_RNA) where: Base-Base interactions energy: -238.596 where: short stacking energy: -121.489 Base-Backbone interact. energy: -0.567 local terms energy: -159.520494 where: bonds (distance) C4'-P energy: -38.682 bonds (distance) P-C4' energy: -42.157 flat angles C4'-P-C4' energy: -37.928 flat angles P-C4'-P energy: -20.445 tors. eta vs tors. theta energy: -20.309 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: 5 ===================================== Write number: 391 Temperature: 1.350000 Total energy: -224.807331 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.807331 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.807331 (E_RNA) where: Base-Base interactions energy: -131.248 where: short stacking energy: -52.056 Base-Backbone interact. energy: -1.405 local terms energy: -92.154481 where: bonds (distance) C4'-P energy: -27.923 bonds (distance) P-C4' energy: -37.651 flat angles C4'-P-C4' energy: -31.252 flat angles P-C4'-P energy: -9.174 tors. eta vs tors. theta energy: 13.845 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: 1, replica: 3 ===================================== Write number: 392 Temperature: 0.900000 Total energy: -786.352497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.352497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.352497 (E_RNA) where: Base-Base interactions energy: -551.233 where: short stacking energy: -222.409 Base-Backbone interact. energy: -0.676 local terms energy: -234.442967 where: bonds (distance) C4'-P energy: -45.036 bonds (distance) P-C4' energy: -45.643 flat angles C4'-P-C4' energy: -40.830 flat angles P-C4'-P energy: -32.966 tors. eta vs tors. theta energy: -69.968 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: 2, replica: 8 ===================================== Write number: 392 Temperature: 0.950000 Total energy: -744.784613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.784613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.784613 (E_RNA) where: Base-Base interactions energy: -506.066 where: short stacking energy: -237.906 Base-Backbone interact. energy: -0.022 local terms energy: -238.696405 where: bonds (distance) C4'-P energy: -46.292 bonds (distance) P-C4' energy: -45.840 flat angles C4'-P-C4' energy: -49.857 flat angles P-C4'-P energy: -32.837 tors. eta vs tors. theta energy: -63.870 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: 3, replica: 6 ===================================== Write number: 392 Temperature: 1.000000 Total energy: -706.577945 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.577945 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.577945 (E_RNA) where: Base-Base interactions energy: -468.567 where: short stacking energy: -224.644 Base-Backbone interact. energy: -0.211 local terms energy: -237.800276 where: bonds (distance) C4'-P energy: -40.940 bonds (distance) P-C4' energy: -44.488 flat angles C4'-P-C4' energy: -48.177 flat angles P-C4'-P energy: -40.564 tors. eta vs tors. theta energy: -63.630 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 392 Temperature: 1.050000 Total energy: -690.529707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.529707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.529707 (E_RNA) where: Base-Base interactions energy: -477.127 where: short stacking energy: -204.844 Base-Backbone interact. energy: -1.756 local terms energy: -211.646892 where: bonds (distance) C4'-P energy: -37.969 bonds (distance) P-C4' energy: -44.117 flat angles C4'-P-C4' energy: -45.382 flat angles P-C4'-P energy: -23.599 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: 5, replica: 4 ===================================== Write number: 392 Temperature: 1.100000 Total energy: -629.229508 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.229508 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.229508 (E_RNA) where: Base-Base interactions energy: -402.191 where: short stacking energy: -187.868 Base-Backbone interact. energy: -2.121 local terms energy: -224.917564 where: bonds (distance) C4'-P energy: -47.944 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -48.723 flat angles P-C4'-P energy: -31.366 tors. eta vs tors. theta energy: -50.735 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: 10 ===================================== Write number: 392 Temperature: 1.150000 Total energy: -624.707021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.707021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.707021 (E_RNA) where: Base-Base interactions energy: -429.988 where: short stacking energy: -179.847 Base-Backbone interact. energy: 3.936 local terms energy: -198.655114 where: bonds (distance) C4'-P energy: -42.998 bonds (distance) P-C4' energy: -38.485 flat angles C4'-P-C4' energy: -46.871 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -49.865 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: 2 ===================================== Write number: 392 Temperature: 1.200000 Total energy: -504.055989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.055989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.055989 (E_RNA) where: Base-Base interactions energy: -331.724 where: short stacking energy: -137.433 Base-Backbone interact. energy: -1.025 local terms energy: -171.307108 where: bonds (distance) C4'-P energy: -40.638 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -32.035 flat angles P-C4'-P energy: -31.656 tors. eta vs tors. theta energy: -25.453 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 392 Temperature: 1.250000 Total energy: -435.349858 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -435.349858 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -435.349858 (E_RNA) where: Base-Base interactions energy: -279.854 where: short stacking energy: -118.333 Base-Backbone interact. energy: 2.408 local terms energy: -157.903302 where: bonds (distance) C4'-P energy: -38.468 bonds (distance) P-C4' energy: -38.191 flat angles C4'-P-C4' energy: -36.045 flat angles P-C4'-P energy: -25.903 tors. eta vs tors. theta energy: -19.296 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 392 Temperature: 1.300000 Total energy: -403.316581 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -403.316581 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -403.316581 (E_RNA) where: Base-Base interactions energy: -242.675 where: short stacking energy: -111.270 Base-Backbone interact. energy: 5.995 local terms energy: -166.636390 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -33.405 flat angles C4'-P-C4' energy: -35.063 flat angles P-C4'-P energy: -31.486 tors. eta vs tors. theta energy: -18.170 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: 5 ===================================== Write number: 392 Temperature: 1.350000 Total energy: -206.703892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -206.703892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -206.703892 (E_RNA) where: Base-Base interactions energy: -89.086 where: short stacking energy: -43.138 Base-Backbone interact. energy: -2.413 local terms energy: -115.204661 where: bonds (distance) C4'-P energy: -40.586 bonds (distance) P-C4' energy: -44.443 flat angles C4'-P-C4' energy: -29.450 flat angles P-C4'-P energy: -15.556 tors. eta vs tors. theta energy: 14.831 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: 1, replica: 3 ===================================== Write number: 393 Temperature: 0.900000 Total energy: -794.310392 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -794.310392 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -794.310392 (E_RNA) where: Base-Base interactions energy: -546.993 where: short stacking energy: -224.566 Base-Backbone interact. energy: 1.633 local terms energy: -248.949879 where: bonds (distance) C4'-P energy: -50.457 bonds (distance) P-C4' energy: -49.267 flat angles C4'-P-C4' energy: -51.418 flat angles P-C4'-P energy: -34.182 tors. eta vs tors. theta energy: -63.626 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: 6 ===================================== Write number: 393 Temperature: 0.950000 Total energy: -720.985440 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.985440 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.985440 (E_RNA) where: Base-Base interactions energy: -478.621 where: short stacking energy: -215.431 Base-Backbone interact. energy: -0.920 local terms energy: -241.444602 where: bonds (distance) C4'-P energy: -43.574 bonds (distance) P-C4' energy: -48.084 flat angles C4'-P-C4' energy: -50.653 flat angles P-C4'-P energy: -31.535 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: 3, replica: 8 ===================================== Write number: 393 Temperature: 1.000000 Total energy: -726.805890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.805890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.805890 (E_RNA) where: Base-Base interactions energy: -490.709 where: short stacking energy: -238.532 Base-Backbone interact. energy: -0.800 local terms energy: -235.297759 where: bonds (distance) C4'-P energy: -36.795 bonds (distance) P-C4' energy: -40.681 flat angles C4'-P-C4' energy: -50.625 flat angles P-C4'-P energy: -37.889 tors. eta vs tors. theta energy: -69.308 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: 9 ===================================== Write number: 393 Temperature: 1.050000 Total energy: -675.789085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.789085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.789085 (E_RNA) where: Base-Base interactions energy: -461.092 where: short stacking energy: -202.312 Base-Backbone interact. energy: -0.195 local terms energy: -214.502792 where: bonds (distance) C4'-P energy: -38.552 bonds (distance) P-C4' energy: -44.121 flat angles C4'-P-C4' energy: -46.087 flat angles P-C4'-P energy: -28.910 tors. eta vs tors. theta energy: -56.832 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 393 Temperature: 1.100000 Total energy: -609.978720 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -609.978720 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -609.978720 (E_RNA) where: Base-Base interactions energy: -394.925 where: short stacking energy: -177.204 Base-Backbone interact. energy: -1.102 local terms energy: -213.951300 where: bonds (distance) C4'-P energy: -34.417 bonds (distance) P-C4' energy: -42.576 flat angles C4'-P-C4' energy: -54.412 flat angles P-C4'-P energy: -28.639 tors. eta vs tors. theta energy: -53.908 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 393 Temperature: 1.150000 Total energy: -601.057097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.057097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.057097 (E_RNA) where: Base-Base interactions energy: -390.019 where: short stacking energy: -175.504 Base-Backbone interact. energy: -0.265 local terms energy: -210.773321 where: bonds (distance) C4'-P energy: -46.551 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -46.848 flat angles P-C4'-P energy: -30.781 tors. eta vs tors. theta energy: -42.684 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: 7, replica: 2 ===================================== Write number: 393 Temperature: 1.200000 Total energy: -507.445468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.445468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.445468 (E_RNA) where: Base-Base interactions energy: -330.763 where: short stacking energy: -134.733 Base-Backbone interact. energy: 0.196 local terms energy: -176.878565 where: bonds (distance) C4'-P energy: -38.061 bonds (distance) P-C4' energy: -45.147 flat angles C4'-P-C4' energy: -37.078 flat angles P-C4'-P energy: -23.653 tors. eta vs tors. theta energy: -32.940 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: 8, replica: 1 ===================================== Write number: 393 Temperature: 1.250000 Total energy: -423.444518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -423.444518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -423.444518 (E_RNA) where: Base-Base interactions energy: -277.057 where: short stacking energy: -127.284 Base-Backbone interact. energy: -1.024 local terms energy: -145.363011 where: bonds (distance) C4'-P energy: -28.412 bonds (distance) P-C4' energy: -33.523 flat angles C4'-P-C4' energy: -32.839 flat angles P-C4'-P energy: -25.398 tors. eta vs tors. theta energy: -25.192 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: 9, replica: 7 ===================================== Write number: 393 Temperature: 1.300000 Total energy: -360.529998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -360.529998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -360.529998 (E_RNA) where: Base-Base interactions energy: -221.049 where: short stacking energy: -95.929 Base-Backbone interact. energy: -0.646 local terms energy: -138.834673 where: bonds (distance) C4'-P energy: -38.545 bonds (distance) P-C4' energy: -37.573 flat angles C4'-P-C4' energy: -30.955 flat angles P-C4'-P energy: -19.720 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: 10, replica: 5 ===================================== Write number: 393 Temperature: 1.350000 Total energy: -203.977464 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.977464 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.977464 (E_RNA) where: Base-Base interactions energy: -89.120 where: short stacking energy: -62.998 Base-Backbone interact. energy: 0.678 local terms energy: -115.535308 where: bonds (distance) C4'-P energy: -38.699 bonds (distance) P-C4' energy: -36.747 flat angles C4'-P-C4' energy: -32.342 flat angles P-C4'-P energy: -3.511 tors. eta vs tors. theta energy: -4.236 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: 1, replica: 3 ===================================== Write number: 394 Temperature: 0.900000 Total energy: -791.801974 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.801974 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.801974 (E_RNA) where: Base-Base interactions energy: -539.699 where: short stacking energy: -227.232 Base-Backbone interact. energy: -1.223 local terms energy: -250.879713 where: bonds (distance) C4'-P energy: -51.286 bonds (distance) P-C4' energy: -44.964 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -37.552 tors. eta vs tors. theta energy: -65.098 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: 2, replica: 6 ===================================== Write number: 394 Temperature: 0.950000 Total energy: -728.113129 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.113129 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.113129 (E_RNA) where: Base-Base interactions energy: -496.203 where: short stacking energy: -224.874 Base-Backbone interact. energy: -0.474 local terms energy: -231.435660 where: bonds (distance) C4'-P energy: -37.962 bonds (distance) P-C4' energy: -48.036 flat angles C4'-P-C4' energy: -50.726 flat angles P-C4'-P energy: -26.497 tors. eta vs tors. theta energy: -68.216 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 394 Temperature: 1.000000 Total energy: -705.433310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.433310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.433310 (E_RNA) where: Base-Base interactions energy: -464.380 where: short stacking energy: -214.753 Base-Backbone interact. energy: -0.312 local terms energy: -240.741464 where: bonds (distance) C4'-P energy: -48.593 bonds (distance) P-C4' energy: -48.571 flat angles C4'-P-C4' energy: -43.330 flat angles P-C4'-P energy: -35.057 tors. eta vs tors. theta energy: -65.191 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: 394 Temperature: 1.050000 Total energy: -685.020457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -685.020457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -685.020457 (E_RNA) where: Base-Base interactions energy: -472.399 where: short stacking energy: -196.002 Base-Backbone interact. energy: -0.586 local terms energy: -212.035533 where: bonds (distance) C4'-P energy: -39.535 bonds (distance) P-C4' energy: -42.172 flat angles C4'-P-C4' energy: -48.674 flat angles P-C4'-P energy: -23.901 tors. eta vs tors. theta energy: -57.753 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: 5, replica: 10 ===================================== Write number: 394 Temperature: 1.100000 Total energy: -638.472561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.472561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.472561 (E_RNA) where: Base-Base interactions energy: -441.198 where: short stacking energy: -178.341 Base-Backbone interact. energy: -0.791 local terms energy: -196.483245 where: bonds (distance) C4'-P energy: -27.886 bonds (distance) P-C4' energy: -37.449 flat angles C4'-P-C4' energy: -44.597 flat angles P-C4'-P energy: -38.221 tors. eta vs tors. theta energy: -48.330 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 394 Temperature: 1.150000 Total energy: -596.049998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.049998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.049998 (E_RNA) where: Base-Base interactions energy: -406.164 where: short stacking energy: -183.221 Base-Backbone interact. energy: -0.542 local terms energy: -189.344068 where: bonds (distance) C4'-P energy: -36.258 bonds (distance) P-C4' energy: -30.024 flat angles C4'-P-C4' energy: -43.514 flat angles P-C4'-P energy: -29.673 tors. eta vs tors. theta energy: -49.875 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: 2 ===================================== Write number: 394 Temperature: 1.200000 Total energy: -487.117633 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.117633 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.117633 (E_RNA) where: Base-Base interactions energy: -313.635 where: short stacking energy: -133.214 Base-Backbone interact. energy: 0.524 local terms energy: -174.006296 where: bonds (distance) C4'-P energy: -42.540 bonds (distance) P-C4' energy: -35.689 flat angles C4'-P-C4' energy: -43.178 flat angles P-C4'-P energy: -24.566 tors. eta vs tors. theta energy: -28.034 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: 8, replica: 1 ===================================== Write number: 394 Temperature: 1.250000 Total energy: -419.805642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -419.805642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -419.805642 (E_RNA) where: Base-Base interactions energy: -238.266 where: short stacking energy: -114.159 Base-Backbone interact. energy: -0.926 local terms energy: -180.613516 where: bonds (distance) C4'-P energy: -39.524 bonds (distance) P-C4' energy: -46.323 flat angles C4'-P-C4' energy: -44.894 flat angles P-C4'-P energy: -26.918 tors. eta vs tors. theta energy: -22.954 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: 9, replica: 7 ===================================== Write number: 394 Temperature: 1.300000 Total energy: -305.951752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.951752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.951752 (E_RNA) where: Base-Base interactions energy: -167.410 where: short stacking energy: -76.050 Base-Backbone interact. energy: -1.394 local terms energy: -137.147890 where: bonds (distance) C4'-P energy: -38.566 bonds (distance) P-C4' energy: -37.709 flat angles C4'-P-C4' energy: -36.997 flat angles P-C4'-P energy: -32.588 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: 10, replica: 5 ===================================== Write number: 394 Temperature: 1.350000 Total energy: -204.410927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.410927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.410927 (E_RNA) where: Base-Base interactions energy: -83.498 where: short stacking energy: -42.586 Base-Backbone interact. energy: 3.135 local terms energy: -124.047931 where: bonds (distance) C4'-P energy: -42.484 bonds (distance) P-C4' energy: -38.896 flat angles C4'-P-C4' energy: -31.182 flat angles P-C4'-P energy: -23.631 tors. eta vs tors. theta energy: 12.145 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: 1, replica: 3 ===================================== Write number: 395 Temperature: 0.900000 Total energy: -796.779514 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -796.779514 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -796.779514 (E_RNA) where: Base-Base interactions energy: -556.606 where: short stacking energy: -229.736 Base-Backbone interact. energy: -2.101 local terms energy: -238.071849 where: bonds (distance) C4'-P energy: -48.242 bonds (distance) P-C4' energy: -46.802 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -31.751 tors. eta vs tors. theta energy: -64.875 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: 2, replica: 8 ===================================== Write number: 395 Temperature: 0.950000 Total energy: -734.257988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.257988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.257988 (E_RNA) where: Base-Base interactions energy: -485.431 where: short stacking energy: -228.591 Base-Backbone interact. energy: -0.703 local terms energy: -248.124269 where: bonds (distance) C4'-P energy: -42.126 bonds (distance) P-C4' energy: -45.557 flat angles C4'-P-C4' energy: -53.295 flat angles P-C4'-P energy: -37.970 tors. eta vs tors. theta energy: -69.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 395 Temperature: 1.000000 Total energy: -716.958665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.958665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.958665 (E_RNA) where: Base-Base interactions energy: -491.813 where: short stacking energy: -222.882 Base-Backbone interact. energy: -0.950 local terms energy: -224.195144 where: bonds (distance) C4'-P energy: -35.345 bonds (distance) P-C4' energy: -39.626 flat angles C4'-P-C4' energy: -41.834 flat angles P-C4'-P energy: -39.939 tors. eta vs tors. theta energy: -67.452 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: 4, replica: 9 ===================================== Write number: 395 Temperature: 1.050000 Total energy: -688.214564 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.214564 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.214564 (E_RNA) where: Base-Base interactions energy: -469.033 where: short stacking energy: -196.218 Base-Backbone interact. energy: -1.315 local terms energy: -217.866587 where: bonds (distance) C4'-P energy: -39.430 bonds (distance) P-C4' energy: -44.072 flat angles C4'-P-C4' energy: -46.518 flat angles P-C4'-P energy: -28.670 tors. eta vs tors. theta energy: -59.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 395 Temperature: 1.100000 Total energy: -638.178402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.178402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.178402 (E_RNA) where: Base-Base interactions energy: -438.128 where: short stacking energy: -188.274 Base-Backbone interact. energy: 0.221 local terms energy: -200.271917 where: bonds (distance) C4'-P energy: -40.516 bonds (distance) P-C4' energy: -37.798 flat angles C4'-P-C4' energy: -47.892 flat angles P-C4'-P energy: -30.799 tors. eta vs tors. theta energy: -43.266 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: 395 Temperature: 1.150000 Total energy: -611.614683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.614683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.614683 (E_RNA) where: Base-Base interactions energy: -405.002 where: short stacking energy: -197.161 Base-Backbone interact. energy: -0.290 local terms energy: -206.323116 where: bonds (distance) C4'-P energy: -28.958 bonds (distance) P-C4' energy: -39.251 flat angles C4'-P-C4' energy: -50.886 flat angles P-C4'-P energy: -33.443 tors. eta vs tors. theta energy: -53.786 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: 2 ===================================== Write number: 395 Temperature: 1.200000 Total energy: -492.560809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.560809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.560809 (E_RNA) where: Base-Base interactions energy: -328.127 where: short stacking energy: -147.896 Base-Backbone interact. energy: -0.436 local terms energy: -163.997209 where: bonds (distance) C4'-P energy: -30.789 bonds (distance) P-C4' energy: -35.286 flat angles C4'-P-C4' energy: -34.947 flat angles P-C4'-P energy: -27.205 tors. eta vs tors. theta energy: -35.770 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 395 Temperature: 1.250000 Total energy: -380.441831 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -380.441831 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -380.441831 (E_RNA) where: Base-Base interactions energy: -234.036 where: short stacking energy: -110.661 Base-Backbone interact. energy: 0.180 local terms energy: -146.585750 where: bonds (distance) C4'-P energy: -43.685 bonds (distance) P-C4' energy: -33.902 flat angles C4'-P-C4' energy: -38.034 flat angles P-C4'-P energy: -21.372 tors. eta vs tors. theta energy: -9.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 395 Temperature: 1.300000 Total energy: -266.629549 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -266.629549 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -266.629549 (E_RNA) where: Base-Base interactions energy: -120.384 where: short stacking energy: -78.253 Base-Backbone interact. energy: -0.956 local terms energy: -145.289271 where: bonds (distance) C4'-P energy: -39.622 bonds (distance) P-C4' energy: -36.924 flat angles C4'-P-C4' energy: -36.751 flat angles P-C4'-P energy: -24.682 tors. eta vs tors. theta energy: -7.310 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: 10, replica: 5 ===================================== Write number: 395 Temperature: 1.350000 Total energy: -241.500255 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.500255 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.500255 (E_RNA) where: Base-Base interactions energy: -113.920 where: short stacking energy: -73.103 Base-Backbone interact. energy: 3.954 local terms energy: -131.533825 where: bonds (distance) C4'-P energy: -37.746 bonds (distance) P-C4' energy: -37.141 flat angles C4'-P-C4' energy: -31.731 flat angles P-C4'-P energy: -25.941 tors. eta vs tors. theta energy: 1.026 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 396 Temperature: 0.900000 Total energy: -787.934128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -787.934128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -787.934128 (E_RNA) where: Base-Base interactions energy: -544.940 where: short stacking energy: -228.021 Base-Backbone interact. energy: -0.544 local terms energy: -242.450295 where: bonds (distance) C4'-P energy: -44.504 bonds (distance) P-C4' energy: -49.391 flat angles C4'-P-C4' energy: -49.785 flat angles P-C4'-P energy: -37.853 tors. eta vs tors. theta energy: -60.918 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: 8 ===================================== Write number: 396 Temperature: 0.950000 Total energy: -711.920391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.920391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.920391 (E_RNA) where: Base-Base interactions energy: -480.369 where: short stacking energy: -222.406 Base-Backbone interact. energy: -0.151 local terms energy: -231.400523 where: bonds (distance) C4'-P energy: -47.760 bonds (distance) P-C4' energy: -39.335 flat angles C4'-P-C4' energy: -43.451 flat angles P-C4'-P energy: -37.623 tors. eta vs tors. theta energy: -63.232 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: 9 ===================================== Write number: 396 Temperature: 1.000000 Total energy: -717.133345 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.133345 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.133345 (E_RNA) where: Base-Base interactions energy: -489.654 where: short stacking energy: -202.623 Base-Backbone interact. energy: -0.118 local terms energy: -227.362177 where: bonds (distance) C4'-P energy: -48.949 bonds (distance) P-C4' energy: -41.042 flat angles C4'-P-C4' energy: -46.734 flat angles P-C4'-P energy: -34.516 tors. eta vs tors. theta energy: -56.121 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: 4, replica: 6 ===================================== Write number: 396 Temperature: 1.050000 Total energy: -704.437085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.437085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.437085 (E_RNA) where: Base-Base interactions energy: -490.975 where: short stacking energy: -215.890 Base-Backbone interact. energy: -1.998 local terms energy: -211.463817 where: bonds (distance) C4'-P energy: -38.413 bonds (distance) P-C4' energy: -34.997 flat angles C4'-P-C4' energy: -43.930 flat angles P-C4'-P energy: -33.642 tors. eta vs tors. theta energy: -60.480 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 396 Temperature: 1.100000 Total energy: -621.157391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.157391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.157391 (E_RNA) where: Base-Base interactions energy: -418.829 where: short stacking energy: -174.122 Base-Backbone interact. energy: 0.306 local terms energy: -202.634571 where: bonds (distance) C4'-P energy: -36.203 bonds (distance) P-C4' energy: -42.857 flat angles C4'-P-C4' energy: -45.274 flat angles P-C4'-P energy: -29.275 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: 4 ===================================== Write number: 396 Temperature: 1.150000 Total energy: -611.096536 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -611.096536 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -611.096536 (E_RNA) where: Base-Base interactions energy: -408.059 where: short stacking energy: -171.861 Base-Backbone interact. energy: -1.190 local terms energy: -201.847401 where: bonds (distance) C4'-P energy: -38.705 bonds (distance) P-C4' energy: -40.328 flat angles C4'-P-C4' energy: -44.301 flat angles P-C4'-P energy: -32.176 tors. eta vs tors. theta energy: -46.337 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 396 Temperature: 1.200000 Total energy: -487.827007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.827007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.827007 (E_RNA) where: Base-Base interactions energy: -302.706 where: short stacking energy: -148.278 Base-Backbone interact. energy: -1.126 local terms energy: -183.994691 where: bonds (distance) C4'-P energy: -36.796 bonds (distance) P-C4' energy: -39.553 flat angles C4'-P-C4' energy: -41.081 flat angles P-C4'-P energy: -30.181 tors. eta vs tors. theta energy: -36.384 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 396 Temperature: 1.250000 Total energy: -425.488544 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -425.488544 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -425.488544 (E_RNA) where: Base-Base interactions energy: -285.161 where: short stacking energy: -124.461 Base-Backbone interact. energy: -0.647 local terms energy: -139.680686 where: bonds (distance) C4'-P energy: -37.105 bonds (distance) P-C4' energy: -29.771 flat angles C4'-P-C4' energy: -37.780 flat angles P-C4'-P energy: -10.185 tors. eta vs tors. theta energy: -24.840 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: 9, replica: 5 ===================================== Write number: 396 Temperature: 1.300000 Total energy: -277.964452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.964452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.964452 (E_RNA) where: Base-Base interactions energy: -131.151 where: short stacking energy: -68.377 Base-Backbone interact. energy: 1.559 local terms energy: -148.372506 where: bonds (distance) C4'-P energy: -40.581 bonds (distance) P-C4' energy: -30.064 flat angles C4'-P-C4' energy: -43.738 flat angles P-C4'-P energy: -30.947 tors. eta vs tors. theta energy: -3.042 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: 7 ===================================== Write number: 396 Temperature: 1.350000 Total energy: -245.976069 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.976069 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.976069 (E_RNA) where: Base-Base interactions energy: -126.891 where: short stacking energy: -70.278 Base-Backbone interact. energy: 2.276 local terms energy: -121.361417 where: bonds (distance) C4'-P energy: -38.146 bonds (distance) P-C4' energy: -39.480 flat angles C4'-P-C4' energy: -27.949 flat angles P-C4'-P energy: -16.383 tors. eta vs tors. theta energy: 0.595 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 397 Temperature: 0.900000 Total energy: -786.448520 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.448520 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.448520 (E_RNA) where: Base-Base interactions energy: -550.160 where: short stacking energy: -228.977 Base-Backbone interact. energy: 1.468 local terms energy: -237.756317 where: bonds (distance) C4'-P energy: -45.285 bonds (distance) P-C4' energy: -47.070 flat angles C4'-P-C4' energy: -45.773 flat angles P-C4'-P energy: -35.535 tors. eta vs tors. theta energy: -64.094 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: 9 ===================================== Write number: 397 Temperature: 0.950000 Total energy: -725.721282 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.721282 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.721282 (E_RNA) where: Base-Base interactions energy: -494.902 where: short stacking energy: -206.059 Base-Backbone interact. energy: 0.626 local terms energy: -231.444944 where: bonds (distance) C4'-P energy: -44.224 bonds (distance) P-C4' energy: -38.652 flat angles C4'-P-C4' energy: -51.838 flat angles P-C4'-P energy: -39.225 tors. eta vs tors. theta energy: -57.507 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: 8 ===================================== Write number: 397 Temperature: 1.000000 Total energy: -718.773391 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.773391 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.773391 (E_RNA) where: Base-Base interactions energy: -481.557 where: short stacking energy: -225.708 Base-Backbone interact. energy: -0.157 local terms energy: -237.059113 where: bonds (distance) C4'-P energy: -46.908 bonds (distance) P-C4' energy: -45.900 flat angles C4'-P-C4' energy: -42.752 flat angles P-C4'-P energy: -32.161 tors. eta vs tors. theta energy: -69.339 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 397 Temperature: 1.050000 Total energy: -711.069288 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.069288 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.069288 (E_RNA) where: Base-Base interactions energy: -476.838 where: short stacking energy: -202.839 Base-Backbone interact. energy: -0.042 local terms energy: -234.189276 where: bonds (distance) C4'-P energy: -47.789 bonds (distance) P-C4' energy: -42.083 flat angles C4'-P-C4' energy: -50.604 flat angles P-C4'-P energy: -29.664 tors. eta vs tors. theta energy: -64.050 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: 10 ===================================== Write number: 397 Temperature: 1.100000 Total energy: -626.930334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.930334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.930334 (E_RNA) where: Base-Base interactions energy: -430.957 where: short stacking energy: -176.229 Base-Backbone interact. energy: -1.519 local terms energy: -194.454158 where: bonds (distance) C4'-P energy: -40.096 bonds (distance) P-C4' energy: -37.430 flat angles C4'-P-C4' energy: -43.085 flat angles P-C4'-P energy: -26.292 tors. eta vs tors. theta energy: -47.551 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 397 Temperature: 1.150000 Total energy: -608.335347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.335347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.335347 (E_RNA) where: Base-Base interactions energy: -403.415 where: short stacking energy: -180.464 Base-Backbone interact. energy: 0.457 local terms energy: -205.378010 where: bonds (distance) C4'-P energy: -37.913 bonds (distance) P-C4' energy: -44.076 flat angles C4'-P-C4' energy: -39.451 flat angles P-C4'-P energy: -27.383 tors. eta vs tors. theta energy: -56.555 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: 7, replica: 2 ===================================== Write number: 397 Temperature: 1.200000 Total energy: -486.927405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.927405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.927405 (E_RNA) where: Base-Base interactions energy: -293.029 where: short stacking energy: -153.928 Base-Backbone interact. energy: -1.867 local terms energy: -192.031072 where: bonds (distance) C4'-P energy: -45.765 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -44.942 flat angles P-C4'-P energy: -27.170 tors. eta vs tors. theta energy: -28.857 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 397 Temperature: 1.250000 Total energy: -504.723084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.723084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.723084 (E_RNA) where: Base-Base interactions energy: -341.140 where: short stacking energy: -131.639 Base-Backbone interact. energy: -1.375 local terms energy: -162.207987 where: bonds (distance) C4'-P energy: -43.450 bonds (distance) P-C4' energy: -35.229 flat angles C4'-P-C4' energy: -35.940 flat angles P-C4'-P energy: -17.872 tors. eta vs tors. theta energy: -29.717 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: 9, replica: 5 ===================================== Write number: 397 Temperature: 1.300000 Total energy: -334.407019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.407019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.407019 (E_RNA) where: Base-Base interactions energy: -164.532 where: short stacking energy: -97.853 Base-Backbone interact. energy: 0.560 local terms energy: -170.434491 where: bonds (distance) C4'-P energy: -41.718 bonds (distance) P-C4' energy: -45.642 flat angles C4'-P-C4' energy: -42.078 flat angles P-C4'-P energy: -22.095 tors. eta vs tors. theta energy: -18.901 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 397 Temperature: 1.350000 Total energy: -247.570964 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -247.570964 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -247.570964 (E_RNA) where: Base-Base interactions energy: -119.853 where: short stacking energy: -70.487 Base-Backbone interact. energy: 0.648 local terms energy: -128.365900 where: bonds (distance) C4'-P energy: -34.602 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -39.931 flat angles P-C4'-P energy: -21.211 tors. eta vs tors. theta energy: 0.640 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 398 Temperature: 0.900000 Total energy: -780.634957 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.634957 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.634957 (E_RNA) where: Base-Base interactions energy: -536.919 where: short stacking energy: -235.255 Base-Backbone interact. energy: -1.178 local terms energy: -242.538218 where: bonds (distance) C4'-P energy: -47.140 bonds (distance) P-C4' energy: -43.911 flat angles C4'-P-C4' energy: -55.954 flat angles P-C4'-P energy: -31.368 tors. eta vs tors. theta energy: -64.165 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: 2, replica: 9 ===================================== Write number: 398 Temperature: 0.950000 Total energy: -736.485997 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.485997 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.485997 (E_RNA) where: Base-Base interactions energy: -497.184 where: short stacking energy: -219.328 Base-Backbone interact. energy: -0.577 local terms energy: -238.724941 where: bonds (distance) C4'-P energy: -47.133 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -43.270 flat angles P-C4'-P energy: -36.871 tors. eta vs tors. theta energy: -67.806 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: 3, replica: 6 ===================================== Write number: 398 Temperature: 1.000000 Total energy: -718.237350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.237350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.237350 (E_RNA) where: Base-Base interactions energy: -486.653 where: short stacking energy: -217.861 Base-Backbone interact. energy: -0.433 local terms energy: -231.151532 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -41.956 flat angles C4'-P-C4' energy: -47.696 flat angles P-C4'-P energy: -30.764 tors. eta vs tors. theta energy: -71.170 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: 8 ===================================== Write number: 398 Temperature: 1.050000 Total energy: -700.669054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.669054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.669054 (E_RNA) where: Base-Base interactions energy: -461.528 where: short stacking energy: -214.961 Base-Backbone interact. energy: -0.348 local terms energy: -238.793644 where: bonds (distance) C4'-P energy: -43.573 bonds (distance) P-C4' energy: -35.203 flat angles C4'-P-C4' energy: -47.056 flat angles P-C4'-P energy: -44.250 tors. eta vs tors. theta energy: -68.711 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: 10 ===================================== Write number: 398 Temperature: 1.100000 Total energy: -625.267782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.267782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.267782 (E_RNA) where: Base-Base interactions energy: -418.418 where: short stacking energy: -187.802 Base-Backbone interact. energy: -0.050 local terms energy: -206.799608 where: bonds (distance) C4'-P energy: -40.185 bonds (distance) P-C4' energy: -35.826 flat angles C4'-P-C4' energy: -48.219 flat angles P-C4'-P energy: -28.528 tors. eta vs tors. theta energy: -54.041 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: 4 ===================================== Write number: 398 Temperature: 1.150000 Total energy: -607.658002 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.658002 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.658002 (E_RNA) where: Base-Base interactions energy: -397.138 where: short stacking energy: -180.778 Base-Backbone interact. energy: 2.420 local terms energy: -212.939485 where: bonds (distance) C4'-P energy: -40.694 bonds (distance) P-C4' energy: -44.674 flat angles C4'-P-C4' energy: -44.046 flat angles P-C4'-P energy: -37.278 tors. eta vs tors. theta energy: -46.248 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: 1 ===================================== Write number: 398 Temperature: 1.200000 Total energy: -508.054014 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -508.054014 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -508.054014 (E_RNA) where: Base-Base interactions energy: -334.506 where: short stacking energy: -134.978 Base-Backbone interact. energy: -2.014 local terms energy: -171.534182 where: bonds (distance) C4'-P energy: -36.717 bonds (distance) P-C4' energy: -48.789 flat angles C4'-P-C4' energy: -34.634 flat angles P-C4'-P energy: -19.412 tors. eta vs tors. theta energy: -31.982 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: 8, replica: 2 ===================================== Write number: 398 Temperature: 1.250000 Total energy: -463.417804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.417804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.417804 (E_RNA) where: Base-Base interactions energy: -291.743 where: short stacking energy: -131.810 Base-Backbone interact. energy: -0.752 local terms energy: -170.923015 where: bonds (distance) C4'-P energy: -36.315 bonds (distance) P-C4' energy: -38.274 flat angles C4'-P-C4' energy: -45.469 flat angles P-C4'-P energy: -22.078 tors. eta vs tors. theta energy: -28.786 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 398 Temperature: 1.300000 Total energy: -363.010774 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -363.010774 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -363.010774 (E_RNA) where: Base-Base interactions energy: -203.054 where: short stacking energy: -106.059 Base-Backbone interact. energy: -1.116 local terms energy: -158.840060 where: bonds (distance) C4'-P energy: -31.289 bonds (distance) P-C4' energy: -36.855 flat angles C4'-P-C4' energy: -42.494 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -14.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 398 Temperature: 1.350000 Total energy: -256.099264 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.099264 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.099264 (E_RNA) where: Base-Base interactions energy: -107.719 where: short stacking energy: -73.287 Base-Backbone interact. energy: 0.577 local terms energy: -148.956978 where: bonds (distance) C4'-P energy: -42.899 bonds (distance) P-C4' energy: -46.833 flat angles C4'-P-C4' energy: -33.844 flat angles P-C4'-P energy: -29.264 tors. eta vs tors. theta energy: 3.883 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 399 Temperature: 0.900000 Total energy: -795.757380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.757380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.757380 (E_RNA) where: Base-Base interactions energy: -556.513 where: short stacking energy: -227.636 Base-Backbone interact. energy: -1.457 local terms energy: -237.787678 where: bonds (distance) C4'-P energy: -42.395 bonds (distance) P-C4' energy: -48.163 flat angles C4'-P-C4' energy: -47.858 flat angles P-C4'-P energy: -33.952 tors. eta vs tors. theta energy: -65.420 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: 9 ===================================== Write number: 399 Temperature: 0.950000 Total energy: -745.526992 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.526992 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.526992 (E_RNA) where: Base-Base interactions energy: -507.404 where: short stacking energy: -226.532 Base-Backbone interact. energy: -1.327 local terms energy: -236.795286 where: bonds (distance) C4'-P energy: -49.763 bonds (distance) P-C4' energy: -40.481 flat angles C4'-P-C4' energy: -45.299 flat angles P-C4'-P energy: -32.660 tors. eta vs tors. theta energy: -68.592 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: 6 ===================================== Write number: 399 Temperature: 1.000000 Total energy: -689.813188 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.813188 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.813188 (E_RNA) where: Base-Base interactions energy: -457.924 where: short stacking energy: -196.829 Base-Backbone interact. energy: -0.238 local terms energy: -231.650783 where: bonds (distance) C4'-P energy: -47.785 bonds (distance) P-C4' energy: -46.343 flat angles C4'-P-C4' energy: -48.679 flat angles P-C4'-P energy: -34.612 tors. eta vs tors. theta energy: -54.231 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: 10 ===================================== Write number: 399 Temperature: 1.050000 Total energy: -637.502761 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.502761 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.502761 (E_RNA) where: Base-Base interactions energy: -431.463 where: short stacking energy: -190.348 Base-Backbone interact. energy: 1.647 local terms energy: -207.687280 where: bonds (distance) C4'-P energy: -39.511 bonds (distance) P-C4' energy: -40.482 flat angles C4'-P-C4' energy: -48.858 flat angles P-C4'-P energy: -29.124 tors. eta vs tors. theta energy: -49.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 399 Temperature: 1.100000 Total energy: -679.804887 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.804887 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.804887 (E_RNA) where: Base-Base interactions energy: -455.421 where: short stacking energy: -217.544 Base-Backbone interact. energy: -0.022 local terms energy: -224.361824 where: bonds (distance) C4'-P energy: -42.130 bonds (distance) P-C4' energy: -39.465 flat angles C4'-P-C4' energy: -46.243 flat angles P-C4'-P energy: -31.022 tors. eta vs tors. theta energy: -65.501 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: 6, replica: 4 ===================================== Write number: 399 Temperature: 1.150000 Total energy: -602.858388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.858388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.858388 (E_RNA) where: Base-Base interactions energy: -400.187 where: short stacking energy: -182.545 Base-Backbone interact. energy: -0.841 local terms energy: -201.829695 where: bonds (distance) C4'-P energy: -43.805 bonds (distance) P-C4' energy: -41.113 flat angles C4'-P-C4' energy: -45.949 flat angles P-C4'-P energy: -20.622 tors. eta vs tors. theta energy: -50.340 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: 7, replica: 1 ===================================== Write number: 399 Temperature: 1.200000 Total energy: -537.786287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -537.786287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -537.786287 (E_RNA) where: Base-Base interactions energy: -341.075 where: short stacking energy: -155.812 Base-Backbone interact. energy: -0.748 local terms energy: -195.963789 where: bonds (distance) C4'-P energy: -34.439 bonds (distance) P-C4' energy: -39.114 flat angles C4'-P-C4' energy: -45.921 flat angles P-C4'-P energy: -30.073 tors. eta vs tors. theta energy: -46.416 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: 8, replica: 2 ===================================== Write number: 399 Temperature: 1.250000 Total energy: -485.851962 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -485.851962 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -485.851962 (E_RNA) where: Base-Base interactions energy: -326.777 where: short stacking energy: -149.556 Base-Backbone interact. energy: -0.674 local terms energy: -158.401634 where: bonds (distance) C4'-P energy: -30.911 bonds (distance) P-C4' energy: -33.295 flat angles C4'-P-C4' energy: -40.583 flat angles P-C4'-P energy: -27.382 tors. eta vs tors. theta energy: -26.230 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: 9, replica: 5 ===================================== Write number: 399 Temperature: 1.300000 Total energy: -362.626396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -362.626396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -362.626396 (E_RNA) where: Base-Base interactions energy: -206.041 where: short stacking energy: -111.583 Base-Backbone interact. energy: 0.100 local terms energy: -156.685962 where: bonds (distance) C4'-P energy: -38.822 bonds (distance) P-C4' energy: -30.815 flat angles C4'-P-C4' energy: -39.844 flat angles P-C4'-P energy: -27.731 tors. eta vs tors. theta energy: -19.473 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: 399 Temperature: 1.350000 Total energy: -256.614189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.614189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.614189 (E_RNA) where: Base-Base interactions energy: -133.016 where: short stacking energy: -74.202 Base-Backbone interact. energy: -0.229 local terms energy: -123.368745 where: bonds (distance) C4'-P energy: -39.725 bonds (distance) P-C4' energy: -19.411 flat angles C4'-P-C4' energy: -33.033 flat angles P-C4'-P energy: -22.840 tors. eta vs tors. theta energy: -8.360 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 400 Temperature: 0.900000 Total energy: -741.584133 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.584133 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.584133 (E_RNA) where: Base-Base interactions energy: -506.176 where: short stacking energy: -219.988 Base-Backbone interact. energy: -0.878 local terms energy: -234.529268 where: bonds (distance) C4'-P energy: -50.070 bonds (distance) P-C4' energy: -45.861 flat angles C4'-P-C4' energy: -45.573 flat angles P-C4'-P energy: -31.847 tors. eta vs tors. theta energy: -61.178 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: 3 ===================================== Write number: 400 Temperature: 0.950000 Total energy: -758.900012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.900012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.900012 (E_RNA) where: Base-Base interactions energy: -524.763 where: short stacking energy: -221.247 Base-Backbone interact. energy: 1.261 local terms energy: -235.397563 where: bonds (distance) C4'-P energy: -45.267 bonds (distance) P-C4' energy: -48.355 flat angles C4'-P-C4' energy: -48.170 flat angles P-C4'-P energy: -31.995 tors. eta vs tors. theta energy: -61.610 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: 3, replica: 6 ===================================== Write number: 400 Temperature: 1.000000 Total energy: -716.774850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.774850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.774850 (E_RNA) where: Base-Base interactions energy: -485.715 where: short stacking energy: -213.689 Base-Backbone interact. energy: -0.105 local terms energy: -230.954774 where: bonds (distance) C4'-P energy: -48.511 bonds (distance) P-C4' energy: -45.473 flat angles C4'-P-C4' energy: -41.996 flat angles P-C4'-P energy: -30.037 tors. eta vs tors. theta energy: -64.938 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: 10 ===================================== Write number: 400 Temperature: 1.050000 Total energy: -651.294230 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.294230 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.294230 (E_RNA) where: Base-Base interactions energy: -442.745 where: short stacking energy: -201.088 Base-Backbone interact. energy: -2.514 local terms energy: -206.035173 where: bonds (distance) C4'-P energy: -37.712 bonds (distance) P-C4' energy: -40.142 flat angles C4'-P-C4' energy: -49.663 flat angles P-C4'-P energy: -29.462 tors. eta vs tors. theta energy: -49.056 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: 4 ===================================== Write number: 400 Temperature: 1.100000 Total energy: -621.835868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.835868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.835868 (E_RNA) where: Base-Base interactions energy: -399.673 where: short stacking energy: -200.070 Base-Backbone interact. energy: 0.988 local terms energy: -223.150675 where: bonds (distance) C4'-P energy: -45.615 bonds (distance) P-C4' energy: -46.113 flat angles C4'-P-C4' energy: -48.071 flat angles P-C4'-P energy: -27.903 tors. eta vs tors. theta energy: -55.449 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: 6, replica: 8 ===================================== Write number: 400 Temperature: 1.150000 Total energy: -644.422081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.422081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.422081 (E_RNA) where: Base-Base interactions energy: -442.193 where: short stacking energy: -203.133 Base-Backbone interact. energy: 0.592 local terms energy: -202.820862 where: bonds (distance) C4'-P energy: -34.483 bonds (distance) P-C4' energy: -37.445 flat angles C4'-P-C4' energy: -46.150 flat angles P-C4'-P energy: -26.388 tors. eta vs tors. theta energy: -58.356 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: 7, replica: 1 ===================================== Write number: 400 Temperature: 1.200000 Total energy: -544.028402 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.028402 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.028402 (E_RNA) where: Base-Base interactions energy: -359.904 where: short stacking energy: -160.664 Base-Backbone interact. energy: -0.741 local terms energy: -183.383798 where: bonds (distance) C4'-P energy: -25.761 bonds (distance) P-C4' energy: -45.852 flat angles C4'-P-C4' energy: -45.478 flat angles P-C4'-P energy: -19.602 tors. eta vs tors. theta energy: -46.690 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: 8, replica: 2 ===================================== Write number: 400 Temperature: 1.250000 Total energy: -487.355193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -487.355193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -487.355193 (E_RNA) where: Base-Base interactions energy: -327.353 where: short stacking energy: -145.170 Base-Backbone interact. energy: 0.266 local terms energy: -160.268106 where: bonds (distance) C4'-P energy: -39.680 bonds (distance) P-C4' energy: -29.975 flat angles C4'-P-C4' energy: -38.052 flat angles P-C4'-P energy: -24.820 tors. eta vs tors. theta energy: -27.741 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 400 Temperature: 1.300000 Total energy: -375.955370 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -375.955370 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -375.955370 (E_RNA) where: Base-Base interactions energy: -214.904 where: short stacking energy: -113.142 Base-Backbone interact. energy: 3.037 local terms energy: -164.089079 where: bonds (distance) C4'-P energy: -34.380 bonds (distance) P-C4' energy: -35.557 flat angles C4'-P-C4' energy: -40.612 flat angles P-C4'-P energy: -17.789 tors. eta vs tors. theta energy: -35.752 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: 400 Temperature: 1.350000 Total energy: -242.476605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -242.476605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -242.476605 (E_RNA) where: Base-Base interactions energy: -111.276 where: short stacking energy: -81.508 Base-Backbone interact. energy: -1.066 local terms energy: -130.135012 where: bonds (distance) C4'-P energy: -34.310 bonds (distance) P-C4' energy: -44.384 flat angles C4'-P-C4' energy: -31.498 flat angles P-C4'-P energy: -12.612 tors. eta vs tors. theta energy: -7.333 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 401 Temperature: 0.900000 Total energy: -740.355494 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.355494 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.355494 (E_RNA) where: Base-Base interactions energy: -492.318 where: short stacking energy: -221.947 Base-Backbone interact. energy: -0.816 local terms energy: -247.222245 where: bonds (distance) C4'-P energy: -51.618 bonds (distance) P-C4' energy: -44.283 flat angles C4'-P-C4' energy: -51.041 flat angles P-C4'-P energy: -39.116 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: 2, replica: 3 ===================================== Write number: 401 Temperature: 0.950000 Total energy: -759.535531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.535531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.535531 (E_RNA) where: Base-Base interactions energy: -526.506 where: short stacking energy: -213.637 Base-Backbone interact. energy: -0.165 local terms energy: -232.864657 where: bonds (distance) C4'-P energy: -44.436 bonds (distance) P-C4' energy: -44.856 flat angles C4'-P-C4' energy: -50.217 flat angles P-C4'-P energy: -35.755 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: 3, replica: 6 ===================================== Write number: 401 Temperature: 1.000000 Total energy: -730.426967 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.426967 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.426967 (E_RNA) where: Base-Base interactions energy: -492.018 where: short stacking energy: -219.899 Base-Backbone interact. energy: -1.191 local terms energy: -237.218547 where: bonds (distance) C4'-P energy: -46.506 bonds (distance) P-C4' energy: -39.684 flat angles C4'-P-C4' energy: -50.914 flat angles P-C4'-P energy: -30.244 tors. eta vs tors. theta energy: -69.871 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 401 Temperature: 1.050000 Total energy: -654.837262 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.837262 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.837262 (E_RNA) where: Base-Base interactions energy: -442.402 where: short stacking energy: -198.573 Base-Backbone interact. energy: -1.105 local terms energy: -211.329888 where: bonds (distance) C4'-P energy: -47.096 bonds (distance) P-C4' energy: -38.847 flat angles C4'-P-C4' energy: -46.344 flat angles P-C4'-P energy: -27.922 tors. eta vs tors. theta energy: -51.122 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: 5, replica: 4 ===================================== Write number: 401 Temperature: 1.100000 Total energy: -625.525212 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -625.525212 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -625.525212 (E_RNA) where: Base-Base interactions energy: -411.928 where: short stacking energy: -185.777 Base-Backbone interact. energy: -0.646 local terms energy: -212.950742 where: bonds (distance) C4'-P energy: -40.460 bonds (distance) P-C4' energy: -44.264 flat angles C4'-P-C4' energy: -44.983 flat angles P-C4'-P energy: -27.577 tors. eta vs tors. theta energy: -55.667 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: 8 ===================================== Write number: 401 Temperature: 1.150000 Total energy: -652.338362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.338362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.338362 (E_RNA) where: Base-Base interactions energy: -435.029 where: short stacking energy: -199.515 Base-Backbone interact. energy: -0.200 local terms energy: -217.109761 where: bonds (distance) C4'-P energy: -31.405 bonds (distance) P-C4' energy: -46.355 flat angles C4'-P-C4' energy: -44.344 flat angles P-C4'-P energy: -35.515 tors. eta vs tors. theta energy: -59.490 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: 7, replica: 1 ===================================== Write number: 401 Temperature: 1.200000 Total energy: -520.987364 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -520.987364 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -520.987364 (E_RNA) where: Base-Base interactions energy: -353.379 where: short stacking energy: -149.232 Base-Backbone interact. energy: -0.174 local terms energy: -167.434179 where: bonds (distance) C4'-P energy: -33.548 bonds (distance) P-C4' energy: -31.678 flat angles C4'-P-C4' energy: -24.814 flat angles P-C4'-P energy: -33.498 tors. eta vs tors. theta energy: -43.897 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: 8, replica: 2 ===================================== Write number: 401 Temperature: 1.250000 Total energy: -459.051429 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.051429 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.051429 (E_RNA) where: Base-Base interactions energy: -291.182 where: short stacking energy: -140.397 Base-Backbone interact. energy: -1.743 local terms energy: -166.126212 where: bonds (distance) C4'-P energy: -39.781 bonds (distance) P-C4' energy: -35.891 flat angles C4'-P-C4' energy: -44.591 flat angles P-C4'-P energy: -22.987 tors. eta vs tors. theta energy: -22.876 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: 5 ===================================== Write number: 401 Temperature: 1.300000 Total energy: -344.216323 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -344.216323 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -344.216323 (E_RNA) where: Base-Base interactions energy: -195.113 where: short stacking energy: -91.240 Base-Backbone interact. energy: 0.776 local terms energy: -149.880027 where: bonds (distance) C4'-P energy: -32.894 bonds (distance) P-C4' energy: -47.555 flat angles C4'-P-C4' energy: -32.242 flat angles P-C4'-P energy: -26.063 tors. eta vs tors. theta energy: -11.126 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: 401 Temperature: 1.350000 Total energy: -212.164568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.164568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.164568 (E_RNA) where: Base-Base interactions energy: -81.906 where: short stacking energy: -53.829 Base-Backbone interact. energy: 0.843 local terms energy: -131.101291 where: bonds (distance) C4'-P energy: -43.058 bonds (distance) P-C4' energy: -38.604 flat angles C4'-P-C4' energy: -27.598 flat angles P-C4'-P energy: -18.096 tors. eta vs tors. theta energy: -3.746 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: 1, replica: 3 ===================================== Write number: 402 Temperature: 0.900000 Total energy: -779.068467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.068467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.068467 (E_RNA) where: Base-Base interactions energy: -544.228 where: short stacking energy: -226.624 Base-Backbone interact. energy: -0.757 local terms energy: -234.083341 where: bonds (distance) C4'-P energy: -44.489 bonds (distance) P-C4' energy: -47.098 flat angles C4'-P-C4' energy: -48.065 flat angles P-C4'-P energy: -34.302 tors. eta vs tors. theta energy: -60.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 402 Temperature: 0.950000 Total energy: -717.691172 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.691172 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.691172 (E_RNA) where: Base-Base interactions energy: -501.038 where: short stacking energy: -228.822 Base-Backbone interact. energy: -0.775 local terms energy: -215.878065 where: bonds (distance) C4'-P energy: -29.962 bonds (distance) P-C4' energy: -48.760 flat angles C4'-P-C4' energy: -49.587 flat angles P-C4'-P energy: -27.396 tors. eta vs tors. theta energy: -60.174 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 402 Temperature: 1.000000 Total energy: -723.088105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.088105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.088105 (E_RNA) where: Base-Base interactions energy: -484.322 where: short stacking energy: -223.039 Base-Backbone interact. energy: -0.602 local terms energy: -238.163145 where: bonds (distance) C4'-P energy: -43.802 bonds (distance) P-C4' energy: -44.114 flat angles C4'-P-C4' energy: -51.139 flat angles P-C4'-P energy: -33.607 tors. eta vs tors. theta energy: -65.501 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: 10 ===================================== Write number: 402 Temperature: 1.050000 Total energy: -663.701675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.701675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.701675 (E_RNA) where: Base-Base interactions energy: -441.174 where: short stacking energy: -190.449 Base-Backbone interact. energy: -0.262 local terms energy: -222.265608 where: bonds (distance) C4'-P energy: -42.326 bonds (distance) P-C4' energy: -45.002 flat angles C4'-P-C4' energy: -49.657 flat angles P-C4'-P energy: -30.609 tors. eta vs tors. theta energy: -54.671 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: 8 ===================================== Write number: 402 Temperature: 1.100000 Total energy: -677.476319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.476319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.476319 (E_RNA) where: Base-Base interactions energy: -449.756 where: short stacking energy: -216.617 Base-Backbone interact. energy: -0.498 local terms energy: -227.221923 where: bonds (distance) C4'-P energy: -36.435 bonds (distance) P-C4' energy: -34.983 flat angles C4'-P-C4' energy: -52.628 flat angles P-C4'-P energy: -34.254 tors. eta vs tors. theta energy: -68.921 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: 6, replica: 4 ===================================== Write number: 402 Temperature: 1.150000 Total energy: -596.054121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.054121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.054121 (E_RNA) where: Base-Base interactions energy: -404.223 where: short stacking energy: -171.606 Base-Backbone interact. energy: -0.852 local terms energy: -190.979435 where: bonds (distance) C4'-P energy: -28.561 bonds (distance) P-C4' energy: -44.774 flat angles C4'-P-C4' energy: -44.845 flat angles P-C4'-P energy: -24.827 tors. eta vs tors. theta energy: -47.973 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: 1 ===================================== Write number: 402 Temperature: 1.200000 Total energy: -534.148008 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.148008 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.148008 (E_RNA) where: Base-Base interactions energy: -341.831 where: short stacking energy: -168.021 Base-Backbone interact. energy: -0.469 local terms energy: -191.848691 where: bonds (distance) C4'-P energy: -43.332 bonds (distance) P-C4' energy: -38.945 flat angles C4'-P-C4' energy: -45.634 flat angles P-C4'-P energy: -18.247 tors. eta vs tors. theta energy: -45.691 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: 2 ===================================== Write number: 402 Temperature: 1.250000 Total energy: -478.245629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -478.245629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -478.245629 (E_RNA) where: Base-Base interactions energy: -314.960 where: short stacking energy: -135.363 Base-Backbone interact. energy: -0.812 local terms energy: -162.474135 where: bonds (distance) C4'-P energy: -34.644 bonds (distance) P-C4' energy: -43.077 flat angles C4'-P-C4' energy: -29.494 flat angles P-C4'-P energy: -29.382 tors. eta vs tors. theta energy: -25.877 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: 5 ===================================== Write number: 402 Temperature: 1.300000 Total energy: -318.949193 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.949193 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.949193 (E_RNA) where: Base-Base interactions energy: -170.859 where: short stacking energy: -88.652 Base-Backbone interact. energy: 0.932 local terms energy: -149.022550 where: bonds (distance) C4'-P energy: -32.430 bonds (distance) P-C4' energy: -35.539 flat angles C4'-P-C4' energy: -38.361 flat angles P-C4'-P energy: -26.778 tors. eta vs tors. theta energy: -15.914 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 402 Temperature: 1.350000 Total energy: -201.661673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.661673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.661673 (E_RNA) where: Base-Base interactions energy: -74.543 where: short stacking energy: -64.126 Base-Backbone interact. energy: -0.905 local terms energy: -126.213621 where: bonds (distance) C4'-P energy: -26.921 bonds (distance) P-C4' energy: -38.538 flat angles C4'-P-C4' energy: -38.963 flat angles P-C4'-P energy: -22.976 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: 3 ===================================== Write number: 403 Temperature: 0.900000 Total energy: -769.210596 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.210596 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.210596 (E_RNA) where: Base-Base interactions energy: -531.563 where: short stacking energy: -218.600 Base-Backbone interact. energy: -1.815 local terms energy: -235.832986 where: bonds (distance) C4'-P energy: -42.888 bonds (distance) P-C4' energy: -50.117 flat angles C4'-P-C4' energy: -52.362 flat angles P-C4'-P energy: -30.104 tors. eta vs tors. theta energy: -60.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 403 Temperature: 0.950000 Total energy: -735.374854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.374854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.374854 (E_RNA) where: Base-Base interactions energy: -494.634 where: short stacking energy: -225.749 Base-Backbone interact. energy: -0.222 local terms energy: -240.519127 where: bonds (distance) C4'-P energy: -43.515 bonds (distance) P-C4' energy: -39.906 flat angles C4'-P-C4' energy: -54.176 flat angles P-C4'-P energy: -32.740 tors. eta vs tors. theta energy: -70.183 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: 3, replica: 9 ===================================== Write number: 403 Temperature: 1.000000 Total energy: -718.143983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.143983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.143983 (E_RNA) where: Base-Base interactions energy: -494.607 where: short stacking energy: -232.921 Base-Backbone interact. energy: -0.825 local terms energy: -222.711751 where: bonds (distance) C4'-P energy: -45.318 bonds (distance) P-C4' energy: -37.455 flat angles C4'-P-C4' energy: -41.649 flat angles P-C4'-P energy: -37.842 tors. eta vs tors. theta energy: -60.447 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: 8 ===================================== Write number: 403 Temperature: 1.050000 Total energy: -690.486481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.486481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.486481 (E_RNA) where: Base-Base interactions energy: -464.055 where: short stacking energy: -217.114 Base-Backbone interact. energy: -0.176 local terms energy: -226.255713 where: bonds (distance) C4'-P energy: -48.632 bonds (distance) P-C4' energy: -44.090 flat angles C4'-P-C4' energy: -47.981 flat angles P-C4'-P energy: -26.624 tors. eta vs tors. theta energy: -58.928 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: 10 ===================================== Write number: 403 Temperature: 1.100000 Total energy: -653.555873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.555873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.555873 (E_RNA) where: Base-Base interactions energy: -443.124 where: short stacking energy: -191.798 Base-Backbone interact. energy: -0.739 local terms energy: -209.692906 where: bonds (distance) C4'-P energy: -41.569 bonds (distance) P-C4' energy: -42.303 flat angles C4'-P-C4' energy: -43.006 flat angles P-C4'-P energy: -25.045 tors. eta vs tors. theta energy: -57.769 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: 4 ===================================== Write number: 403 Temperature: 1.150000 Total energy: -598.832203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -598.832203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -598.832203 (E_RNA) where: Base-Base interactions energy: -405.571 where: short stacking energy: -182.463 Base-Backbone interact. energy: -0.415 local terms energy: -192.846657 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -36.310 flat angles C4'-P-C4' energy: -35.680 flat angles P-C4'-P energy: -27.293 tors. eta vs tors. theta energy: -53.567 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: 7, replica: 1 ===================================== Write number: 403 Temperature: 1.200000 Total energy: -549.821903 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -549.821903 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -549.821903 (E_RNA) where: Base-Base interactions energy: -369.860 where: short stacking energy: -164.501 Base-Backbone interact. energy: 0.520 local terms energy: -180.482605 where: bonds (distance) C4'-P energy: -40.411 bonds (distance) P-C4' energy: -31.194 flat angles C4'-P-C4' energy: -43.693 flat angles P-C4'-P energy: -21.540 tors. eta vs tors. theta energy: -43.645 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: 2 ===================================== Write number: 403 Temperature: 1.250000 Total energy: -515.478137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -515.478137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -515.478137 (E_RNA) where: Base-Base interactions energy: -336.513 where: short stacking energy: -143.776 Base-Backbone interact. energy: -0.350 local terms energy: -178.615338 where: bonds (distance) C4'-P energy: -39.886 bonds (distance) P-C4' energy: -37.949 flat angles C4'-P-C4' energy: -42.996 flat angles P-C4'-P energy: -29.803 tors. eta vs tors. theta energy: -27.981 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: 5 ===================================== Write number: 403 Temperature: 1.300000 Total energy: -334.018947 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -334.018947 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -334.018947 (E_RNA) where: Base-Base interactions energy: -183.470 where: short stacking energy: -93.172 Base-Backbone interact. energy: 0.011 local terms energy: -150.559753 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -35.093 flat angles C4'-P-C4' energy: -34.177 flat angles P-C4'-P energy: -27.310 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: 403 Temperature: 1.350000 Total energy: -194.782719 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.782719 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.782719 (E_RNA) where: Base-Base interactions energy: -64.215 where: short stacking energy: -52.735 Base-Backbone interact. energy: -0.069 local terms energy: -130.499661 where: bonds (distance) C4'-P energy: -34.396 bonds (distance) P-C4' energy: -40.461 flat angles C4'-P-C4' energy: -32.682 flat angles P-C4'-P energy: -26.459 tors. eta vs tors. theta energy: 3.498 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: 1, replica: 3 ===================================== Write number: 404 Temperature: 0.900000 Total energy: -786.646518 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.646518 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.646518 (E_RNA) where: Base-Base interactions energy: -546.528 where: short stacking energy: -232.192 Base-Backbone interact. energy: 0.547 local terms energy: -240.665073 where: bonds (distance) C4'-P energy: -41.050 bonds (distance) P-C4' energy: -48.534 flat angles C4'-P-C4' energy: -49.173 flat angles P-C4'-P energy: -37.415 tors. eta vs tors. theta energy: -64.492 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 404 Temperature: 0.950000 Total energy: -721.895294 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.895294 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.895294 (E_RNA) where: Base-Base interactions energy: -480.363 where: short stacking energy: -215.951 Base-Backbone interact. energy: -0.796 local terms energy: -240.735779 where: bonds (distance) C4'-P energy: -49.585 bonds (distance) P-C4' energy: -48.582 flat angles C4'-P-C4' energy: -51.971 flat angles P-C4'-P energy: -24.859 tors. eta vs tors. theta energy: -65.738 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: 3, replica: 8 ===================================== Write number: 404 Temperature: 1.000000 Total energy: -706.636521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.636521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.636521 (E_RNA) where: Base-Base interactions energy: -465.090 where: short stacking energy: -208.785 Base-Backbone interact. energy: -0.822 local terms energy: -240.724068 where: bonds (distance) C4'-P energy: -41.769 bonds (distance) P-C4' energy: -48.805 flat angles C4'-P-C4' energy: -51.296 flat angles P-C4'-P energy: -37.346 tors. eta vs tors. theta energy: -61.508 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: 4, replica: 9 ===================================== Write number: 404 Temperature: 1.050000 Total energy: -677.202673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.202673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.202673 (E_RNA) where: Base-Base interactions energy: -457.781 where: short stacking energy: -205.356 Base-Backbone interact. energy: -0.007 local terms energy: -219.414535 where: bonds (distance) C4'-P energy: -47.791 bonds (distance) P-C4' energy: -41.853 flat angles C4'-P-C4' energy: -38.489 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: -58.053 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: 10 ===================================== Write number: 404 Temperature: 1.100000 Total energy: -640.626703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.626703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.626703 (E_RNA) where: Base-Base interactions energy: -433.241 where: short stacking energy: -172.663 Base-Backbone interact. energy: 1.335 local terms energy: -208.720246 where: bonds (distance) C4'-P energy: -42.860 bonds (distance) P-C4' energy: -40.402 flat angles C4'-P-C4' energy: -49.439 flat angles P-C4'-P energy: -29.231 tors. eta vs tors. theta energy: -46.789 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: 6, replica: 4 ===================================== Write number: 404 Temperature: 1.150000 Total energy: -599.808393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -599.808393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -599.808393 (E_RNA) where: Base-Base interactions energy: -396.908 where: short stacking energy: -177.520 Base-Backbone interact. energy: -0.530 local terms energy: -202.370160 where: bonds (distance) C4'-P energy: -39.451 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -48.067 flat angles P-C4'-P energy: -26.095 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: 1 ===================================== Write number: 404 Temperature: 1.200000 Total energy: -564.131778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.131778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.131778 (E_RNA) where: Base-Base interactions energy: -355.211 where: short stacking energy: -166.803 Base-Backbone interact. energy: 0.625 local terms energy: -209.546749 where: bonds (distance) C4'-P energy: -43.196 bonds (distance) P-C4' energy: -46.298 flat angles C4'-P-C4' energy: -39.624 flat angles P-C4'-P energy: -31.754 tors. eta vs tors. theta energy: -48.675 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 404 Temperature: 1.250000 Total energy: -510.688481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.688481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.688481 (E_RNA) where: Base-Base interactions energy: -329.880 where: short stacking energy: -146.234 Base-Backbone interact. energy: -1.507 local terms energy: -179.301601 where: bonds (distance) C4'-P energy: -30.531 bonds (distance) P-C4' energy: -38.298 flat angles C4'-P-C4' energy: -50.235 flat angles P-C4'-P energy: -33.583 tors. eta vs tors. theta energy: -26.653 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: 5 ===================================== Write number: 404 Temperature: 1.300000 Total energy: -326.365483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -326.365483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -326.365483 (E_RNA) where: Base-Base interactions energy: -187.878 where: short stacking energy: -109.416 Base-Backbone interact. energy: 2.098 local terms energy: -140.585536 where: bonds (distance) C4'-P energy: -36.248 bonds (distance) P-C4' energy: -42.281 flat angles C4'-P-C4' energy: -32.833 flat angles P-C4'-P energy: -15.397 tors. eta vs tors. theta energy: -13.827 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: 7 ===================================== Write number: 404 Temperature: 1.350000 Total energy: -189.250483 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.250483 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.250483 (E_RNA) where: Base-Base interactions energy: -74.860 where: short stacking energy: -55.020 Base-Backbone interact. energy: 0.640 local terms energy: -115.030761 where: bonds (distance) C4'-P energy: -30.689 bonds (distance) P-C4' energy: -33.556 flat angles C4'-P-C4' energy: -37.706 flat angles P-C4'-P energy: -16.071 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: 3 ===================================== Write number: 405 Temperature: 0.900000 Total energy: -783.769007 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -783.769007 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -783.769007 (E_RNA) where: Base-Base interactions energy: -544.278 where: short stacking energy: -221.363 Base-Backbone interact. energy: -0.297 local terms energy: -239.194530 where: bonds (distance) C4'-P energy: -45.754 bonds (distance) P-C4' energy: -47.139 flat angles C4'-P-C4' energy: -49.632 flat angles P-C4'-P energy: -35.753 tors. eta vs tors. theta energy: -60.916 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: 6 ===================================== Write number: 405 Temperature: 0.950000 Total energy: -735.051922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.051922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.051922 (E_RNA) where: Base-Base interactions energy: -493.538 where: short stacking energy: -219.120 Base-Backbone interact. energy: -0.022 local terms energy: -241.491919 where: bonds (distance) C4'-P energy: -45.944 bonds (distance) P-C4' energy: -50.569 flat angles C4'-P-C4' energy: -50.171 flat angles P-C4'-P energy: -34.798 tors. eta vs tors. theta energy: -60.009 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: 8 ===================================== Write number: 405 Temperature: 1.000000 Total energy: -710.126019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.126019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.126019 (E_RNA) where: Base-Base interactions energy: -476.044 where: short stacking energy: -227.053 Base-Backbone interact. energy: -0.157 local terms energy: -233.925350 where: bonds (distance) C4'-P energy: -43.470 bonds (distance) P-C4' energy: -50.128 flat angles C4'-P-C4' energy: -51.308 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -58.268 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: 9 ===================================== Write number: 405 Temperature: 1.050000 Total energy: -662.210491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.210491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.210491 (E_RNA) where: Base-Base interactions energy: -460.836 where: short stacking energy: -193.462 Base-Backbone interact. energy: -0.796 local terms energy: -200.577793 where: bonds (distance) C4'-P energy: -40.548 bonds (distance) P-C4' energy: -43.075 flat angles C4'-P-C4' energy: -39.399 flat angles P-C4'-P energy: -30.308 tors. eta vs tors. theta energy: -47.248 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 405 Temperature: 1.100000 Total energy: -641.206365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.206365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.206365 (E_RNA) where: Base-Base interactions energy: -434.333 where: short stacking energy: -185.416 Base-Backbone interact. energy: -0.749 local terms energy: -206.124659 where: bonds (distance) C4'-P energy: -42.771 bonds (distance) P-C4' energy: -40.975 flat angles C4'-P-C4' energy: -41.989 flat angles P-C4'-P energy: -27.442 tors. eta vs tors. theta energy: -52.948 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: 6, replica: 4 ===================================== Write number: 405 Temperature: 1.150000 Total energy: -626.399788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.399788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.399788 (E_RNA) where: Base-Base interactions energy: -423.004 where: short stacking energy: -203.655 Base-Backbone interact. energy: 2.679 local terms energy: -206.074118 where: bonds (distance) C4'-P energy: -27.210 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -47.057 flat angles P-C4'-P energy: -27.451 tors. eta vs tors. theta energy: -63.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 405 Temperature: 1.200000 Total energy: -510.247431 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.247431 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.247431 (E_RNA) where: Base-Base interactions energy: -322.996 where: short stacking energy: -144.310 Base-Backbone interact. energy: -1.497 local terms energy: -185.754402 where: bonds (distance) C4'-P energy: -36.848 bonds (distance) P-C4' energy: -33.557 flat angles C4'-P-C4' energy: -41.875 flat angles P-C4'-P energy: -33.532 tors. eta vs tors. theta energy: -39.941 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: 8, replica: 2 ===================================== Write number: 405 Temperature: 1.250000 Total energy: -499.696409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -499.696409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -499.696409 (E_RNA) where: Base-Base interactions energy: -327.575 where: short stacking energy: -136.214 Base-Backbone interact. energy: 0.571 local terms energy: -172.692290 where: bonds (distance) C4'-P energy: -40.457 bonds (distance) P-C4' energy: -47.414 flat angles C4'-P-C4' energy: -39.895 flat angles P-C4'-P energy: -23.189 tors. eta vs tors. theta energy: -21.737 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: 5 ===================================== Write number: 405 Temperature: 1.300000 Total energy: -294.593654 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -294.593654 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -294.593654 (E_RNA) where: Base-Base interactions energy: -154.662 where: short stacking energy: -82.041 Base-Backbone interact. energy: 0.963 local terms energy: -140.894124 where: bonds (distance) C4'-P energy: -29.110 bonds (distance) P-C4' energy: -53.561 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -24.237 tors. eta vs tors. theta energy: 0.488 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: 405 Temperature: 1.350000 Total energy: -195.281300 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.281300 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.281300 (E_RNA) where: Base-Base interactions energy: -61.089 where: short stacking energy: -51.612 Base-Backbone interact. energy: -0.528 local terms energy: -133.665023 where: bonds (distance) C4'-P energy: -31.570 bonds (distance) P-C4' energy: -45.073 flat angles C4'-P-C4' energy: -31.259 flat angles P-C4'-P energy: -32.216 tors. eta vs tors. theta energy: 6.453 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: 1, replica: 3 ===================================== Write number: 406 Temperature: 0.900000 Total energy: -767.508308 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.508308 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.508308 (E_RNA) where: Base-Base interactions energy: -534.822 where: short stacking energy: -216.351 Base-Backbone interact. energy: -2.024 local terms energy: -230.662457 where: bonds (distance) C4'-P energy: -40.289 bonds (distance) P-C4' energy: -42.816 flat angles C4'-P-C4' energy: -46.311 flat angles P-C4'-P energy: -40.517 tors. eta vs tors. theta energy: -60.729 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: 6 ===================================== Write number: 406 Temperature: 0.950000 Total energy: -730.100929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.100929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.100929 (E_RNA) where: Base-Base interactions energy: -492.960 where: short stacking energy: -228.683 Base-Backbone interact. energy: 0.911 local terms energy: -238.051926 where: bonds (distance) C4'-P energy: -42.650 bonds (distance) P-C4' energy: -48.856 flat angles C4'-P-C4' energy: -48.871 flat angles P-C4'-P energy: -29.849 tors. eta vs tors. theta energy: -67.826 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 406 Temperature: 1.000000 Total energy: -706.058493 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.058493 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.058493 (E_RNA) where: Base-Base interactions energy: -485.505 where: short stacking energy: -200.465 Base-Backbone interact. energy: -2.507 local terms energy: -218.047244 where: bonds (distance) C4'-P energy: -45.723 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -53.843 flat angles P-C4'-P energy: -23.291 tors. eta vs tors. theta energy: -53.842 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 406 Temperature: 1.050000 Total energy: -691.366373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.366373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.366373 (E_RNA) where: Base-Base interactions energy: -456.362 where: short stacking energy: -211.303 Base-Backbone interact. energy: -0.272 local terms energy: -234.733001 where: bonds (distance) C4'-P energy: -36.921 bonds (distance) P-C4' energy: -46.651 flat angles C4'-P-C4' energy: -50.201 flat angles P-C4'-P energy: -36.661 tors. eta vs tors. theta energy: -64.298 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: 5, replica: 10 ===================================== Write number: 406 Temperature: 1.100000 Total energy: -610.157683 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -610.157683 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -610.157683 (E_RNA) where: Base-Base interactions energy: -419.839 where: short stacking energy: -169.953 Base-Backbone interact. energy: -0.981 local terms energy: -189.337674 where: bonds (distance) C4'-P energy: -40.369 bonds (distance) P-C4' energy: -44.083 flat angles C4'-P-C4' energy: -40.432 flat angles P-C4'-P energy: -26.057 tors. eta vs tors. theta energy: -38.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 406 Temperature: 1.150000 Total energy: -601.398458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.398458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.398458 (E_RNA) where: Base-Base interactions energy: -398.909 where: short stacking energy: -181.098 Base-Backbone interact. energy: 2.803 local terms energy: -205.291785 where: bonds (distance) C4'-P energy: -45.169 bonds (distance) P-C4' energy: -37.044 flat angles C4'-P-C4' energy: -42.120 flat angles P-C4'-P energy: -31.636 tors. eta vs tors. theta energy: -49.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 1 ===================================== Write number: 406 Temperature: 1.200000 Total energy: -510.730731 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -510.730731 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -510.730731 (E_RNA) where: Base-Base interactions energy: -338.738 where: short stacking energy: -156.102 Base-Backbone interact. energy: -1.002 local terms energy: -170.990333 where: bonds (distance) C4'-P energy: -34.129 bonds (distance) P-C4' energy: -36.612 flat angles C4'-P-C4' energy: -25.510 flat angles P-C4'-P energy: -25.888 tors. eta vs tors. theta energy: -48.851 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 2 ===================================== Write number: 406 Temperature: 1.250000 Total energy: -507.322994 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -507.322994 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -507.322994 (E_RNA) where: Base-Base interactions energy: -339.953 where: short stacking energy: -134.538 Base-Backbone interact. energy: 0.914 local terms energy: -168.283547 where: bonds (distance) C4'-P energy: -38.404 bonds (distance) P-C4' energy: -40.398 flat angles C4'-P-C4' energy: -39.573 flat angles P-C4'-P energy: -26.570 tors. eta vs tors. theta energy: -23.340 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 406 Temperature: 1.300000 Total energy: -305.828629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.828629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.828629 (E_RNA) where: Base-Base interactions energy: -153.257 where: short stacking energy: -94.009 Base-Backbone interact. energy: -1.474 local terms energy: -151.097340 where: bonds (distance) C4'-P energy: -29.040 bonds (distance) P-C4' energy: -39.136 flat angles C4'-P-C4' energy: -41.888 flat angles P-C4'-P energy: -27.757 tors. eta vs tors. theta energy: -13.276 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: 7 ===================================== Write number: 406 Temperature: 1.350000 Total energy: -207.976779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.976779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.976779 (E_RNA) where: Base-Base interactions energy: -70.588 where: short stacking energy: -69.263 Base-Backbone interact. energy: -2.179 local terms energy: -135.209801 where: bonds (distance) C4'-P energy: -39.432 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -38.795 flat angles P-C4'-P energy: -13.651 tors. eta vs tors. theta energy: -7.344 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: 1, replica: 3 ===================================== Write number: 407 Temperature: 0.900000 Total energy: -795.046467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.046467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.046467 (E_RNA) where: Base-Base interactions energy: -556.669 where: short stacking energy: -232.041 Base-Backbone interact. energy: -0.890 local terms energy: -237.487422 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -46.574 flat angles C4'-P-C4' energy: -53.399 flat angles P-C4'-P energy: -31.359 tors. eta vs tors. theta energy: -65.028 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: 9 ===================================== Write number: 407 Temperature: 0.950000 Total energy: -730.567525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.567525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.567525 (E_RNA) where: Base-Base interactions energy: -497.188 where: short stacking energy: -218.299 Base-Backbone interact. energy: -2.689 local terms energy: -230.690821 where: bonds (distance) C4'-P energy: -45.724 bonds (distance) P-C4' energy: -35.426 flat angles C4'-P-C4' energy: -51.048 flat angles P-C4'-P energy: -36.474 tors. eta vs tors. theta energy: -62.019 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: 3, replica: 6 ===================================== Write number: 407 Temperature: 1.000000 Total energy: -722.827592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.827592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.827592 (E_RNA) where: Base-Base interactions energy: -481.999 where: short stacking energy: -213.334 Base-Backbone interact. energy: -0.359 local terms energy: -240.469084 where: bonds (distance) C4'-P energy: -44.771 bonds (distance) P-C4' energy: -41.742 flat angles C4'-P-C4' energy: -52.975 flat angles P-C4'-P energy: -33.323 tors. eta vs tors. theta energy: -67.658 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: 4, replica: 8 ===================================== Write number: 407 Temperature: 1.050000 Total energy: -689.611636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.611636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.611636 (E_RNA) where: Base-Base interactions energy: -470.530 where: short stacking energy: -218.280 Base-Backbone interact. energy: -0.771 local terms energy: -218.310835 where: bonds (distance) C4'-P energy: -40.537 bonds (distance) P-C4' energy: -41.486 flat angles C4'-P-C4' energy: -49.859 flat angles P-C4'-P energy: -18.795 tors. eta vs tors. theta energy: -67.634 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 407 Temperature: 1.100000 Total energy: -639.810725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.810725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.810725 (E_RNA) where: Base-Base interactions energy: -435.207 where: short stacking energy: -178.799 Base-Backbone interact. energy: -1.736 local terms energy: -202.868483 where: bonds (distance) C4'-P energy: -44.335 bonds (distance) P-C4' energy: -40.523 flat angles C4'-P-C4' energy: -41.014 flat angles P-C4'-P energy: -28.122 tors. eta vs tors. theta energy: -48.875 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: 6, replica: 4 ===================================== Write number: 407 Temperature: 1.150000 Total energy: -615.434434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.434434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.434434 (E_RNA) where: Base-Base interactions energy: -396.809 where: short stacking energy: -186.662 Base-Backbone interact. energy: 1.855 local terms energy: -220.480506 where: bonds (distance) C4'-P energy: -34.908 bonds (distance) P-C4' energy: -47.036 flat angles C4'-P-C4' energy: -46.475 flat angles P-C4'-P energy: -35.728 tors. eta vs tors. theta energy: -56.333 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: 1 ===================================== Write number: 407 Temperature: 1.200000 Total energy: -523.038268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.038268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.038268 (E_RNA) where: Base-Base interactions energy: -349.088 where: short stacking energy: -153.052 Base-Backbone interact. energy: -1.183 local terms energy: -172.767966 where: bonds (distance) C4'-P energy: -27.342 bonds (distance) P-C4' energy: -35.717 flat angles C4'-P-C4' energy: -35.006 flat angles P-C4'-P energy: -28.987 tors. eta vs tors. theta energy: -45.716 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: 2 ===================================== Write number: 407 Temperature: 1.250000 Total energy: -535.537670 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -535.537670 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -535.537670 (E_RNA) where: Base-Base interactions energy: -349.699 where: short stacking energy: -142.670 Base-Backbone interact. energy: -1.032 local terms energy: -184.806346 where: bonds (distance) C4'-P energy: -47.873 bonds (distance) P-C4' energy: -39.380 flat angles C4'-P-C4' energy: -36.151 flat angles P-C4'-P energy: -32.781 tors. eta vs tors. theta energy: -28.622 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: 9, replica: 5 ===================================== Write number: 407 Temperature: 1.300000 Total energy: -298.488067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -298.488067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -298.488067 (E_RNA) where: Base-Base interactions energy: -170.096 where: short stacking energy: -89.791 Base-Backbone interact. energy: 1.930 local terms energy: -130.322160 where: bonds (distance) C4'-P energy: -33.809 bonds (distance) P-C4' energy: -39.494 flat angles C4'-P-C4' energy: -41.934 flat angles P-C4'-P energy: -16.853 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: 407 Temperature: 1.350000 Total energy: -191.655597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.655597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.655597 (E_RNA) where: Base-Base interactions energy: -68.079 where: short stacking energy: -62.992 Base-Backbone interact. energy: -0.890 local terms energy: -122.686155 where: bonds (distance) C4'-P energy: -40.045 bonds (distance) P-C4' energy: -40.945 flat angles C4'-P-C4' energy: -27.697 flat angles P-C4'-P energy: -16.680 tors. eta vs tors. theta energy: 2.681 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: 3 ===================================== Write number: 408 Temperature: 0.900000 Total energy: -795.914414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -795.914414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -795.914414 (E_RNA) where: Base-Base interactions energy: -553.396 where: short stacking energy: -229.594 Base-Backbone interact. energy: -0.740 local terms energy: -241.778131 where: bonds (distance) C4'-P energy: -42.486 bonds (distance) P-C4' energy: -52.471 flat angles C4'-P-C4' energy: -49.018 flat angles P-C4'-P energy: -33.593 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: 2, replica: 9 ===================================== Write number: 408 Temperature: 0.950000 Total energy: -717.148497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.148497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.148497 (E_RNA) where: Base-Base interactions energy: -500.082 where: short stacking energy: -215.256 Base-Backbone interact. energy: -1.815 local terms energy: -215.250826 where: bonds (distance) C4'-P energy: -42.271 bonds (distance) P-C4' energy: -41.662 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -26.093 tors. eta vs tors. theta energy: -60.659 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: 3, replica: 6 ===================================== Write number: 408 Temperature: 1.000000 Total energy: -711.488944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.488944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.488944 (E_RNA) where: Base-Base interactions energy: -485.481 where: short stacking energy: -223.591 Base-Backbone interact. energy: -0.487 local terms energy: -225.520504 where: bonds (distance) C4'-P energy: -38.917 bonds (distance) P-C4' energy: -40.434 flat angles C4'-P-C4' energy: -45.535 flat angles P-C4'-P energy: -31.857 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: 8 ===================================== Write number: 408 Temperature: 1.050000 Total energy: -695.631717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.631717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.631717 (E_RNA) where: Base-Base interactions energy: -468.755 where: short stacking energy: -210.490 Base-Backbone interact. energy: 1.719 local terms energy: -228.595862 where: bonds (distance) C4'-P energy: -45.842 bonds (distance) P-C4' energy: -47.292 flat angles C4'-P-C4' energy: -44.795 flat angles P-C4'-P energy: -24.816 tors. eta vs tors. theta energy: -65.852 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: 10 ===================================== Write number: 408 Temperature: 1.100000 Total energy: -643.174095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.174095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.174095 (E_RNA) where: Base-Base interactions energy: -440.149 where: short stacking energy: -185.609 Base-Backbone interact. energy: -1.081 local terms energy: -201.943966 where: bonds (distance) C4'-P energy: -40.396 bonds (distance) P-C4' energy: -51.706 flat angles C4'-P-C4' energy: -36.540 flat angles P-C4'-P energy: -29.956 tors. eta vs tors. theta energy: -43.346 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 408 Temperature: 1.150000 Total energy: -602.588490 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.588490 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.588490 (E_RNA) where: Base-Base interactions energy: -405.322 where: short stacking energy: -185.582 Base-Backbone interact. energy: 0.290 local terms energy: -197.555803 where: bonds (distance) C4'-P energy: -39.325 bonds (distance) P-C4' energy: -37.014 flat angles C4'-P-C4' energy: -44.120 flat angles P-C4'-P energy: -30.170 tors. eta vs tors. theta energy: -46.927 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: 7, replica: 2 ===================================== Write number: 408 Temperature: 1.200000 Total energy: -582.325056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.325056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.325056 (E_RNA) where: Base-Base interactions energy: -399.691 where: short stacking energy: -167.967 Base-Backbone interact. energy: 1.034 local terms energy: -183.667707 where: bonds (distance) C4'-P energy: -36.449 bonds (distance) P-C4' energy: -31.326 flat angles C4'-P-C4' energy: -43.035 flat angles P-C4'-P energy: -29.153 tors. eta vs tors. theta energy: -43.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 408 Temperature: 1.250000 Total energy: -493.994622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.994622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.994622 (E_RNA) where: Base-Base interactions energy: -311.788 where: short stacking energy: -138.383 Base-Backbone interact. energy: -1.317 local terms energy: -180.889065 where: bonds (distance) C4'-P energy: -33.518 bonds (distance) P-C4' energy: -44.308 flat angles C4'-P-C4' energy: -42.923 flat angles P-C4'-P energy: -24.162 tors. eta vs tors. theta energy: -35.977 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: 408 Temperature: 1.300000 Total energy: -301.694194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -301.694194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -301.694194 (E_RNA) where: Base-Base interactions energy: -152.204 where: short stacking energy: -90.959 Base-Backbone interact. energy: 1.034 local terms energy: -150.524334 where: bonds (distance) C4'-P energy: -45.368 bonds (distance) P-C4' energy: -28.375 flat angles C4'-P-C4' energy: -45.122 flat angles P-C4'-P energy: -13.491 tors. eta vs tors. theta energy: -18.168 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: 10, replica: 7 ===================================== Write number: 408 Temperature: 1.350000 Total energy: -214.903704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.903704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.903704 (E_RNA) where: Base-Base interactions energy: -83.046 where: short stacking energy: -73.386 Base-Backbone interact. energy: -1.013 local terms energy: -130.844670 where: bonds (distance) C4'-P energy: -29.675 bonds (distance) P-C4' energy: -36.176 flat angles C4'-P-C4' energy: -34.675 flat angles P-C4'-P energy: -19.396 tors. eta vs tors. theta energy: -10.923 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: 1, replica: 3 ===================================== Write number: 409 Temperature: 0.900000 Total energy: -780.589804 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.589804 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.589804 (E_RNA) where: Base-Base interactions energy: -545.219 where: short stacking energy: -225.701 Base-Backbone interact. energy: -2.301 local terms energy: -233.069045 where: bonds (distance) C4'-P energy: -39.804 bonds (distance) P-C4' energy: -48.484 flat angles C4'-P-C4' energy: -46.405 flat angles P-C4'-P energy: -37.350 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: 2, replica: 6 ===================================== Write number: 409 Temperature: 0.950000 Total energy: -748.543304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.543304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.543304 (E_RNA) where: Base-Base interactions energy: -506.602 where: short stacking energy: -223.444 Base-Backbone interact. energy: -0.058 local terms energy: -241.883229 where: bonds (distance) C4'-P energy: -45.180 bonds (distance) P-C4' energy: -41.668 flat angles C4'-P-C4' energy: -52.458 flat angles P-C4'-P energy: -36.888 tors. eta vs tors. theta energy: -65.688 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: 9 ===================================== Write number: 409 Temperature: 1.000000 Total energy: -701.414629 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.414629 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.414629 (E_RNA) where: Base-Base interactions energy: -491.504 where: short stacking energy: -210.194 Base-Backbone interact. energy: 0.167 local terms energy: -210.077172 where: bonds (distance) C4'-P energy: -29.650 bonds (distance) P-C4' energy: -43.345 flat angles C4'-P-C4' energy: -45.729 flat angles P-C4'-P energy: -36.681 tors. eta vs tors. theta energy: -54.672 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: 4, replica: 10 ===================================== Write number: 409 Temperature: 1.050000 Total energy: -667.224492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.224492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.224492 (E_RNA) where: Base-Base interactions energy: -454.294 where: short stacking energy: -193.278 Base-Backbone interact. energy: -0.088 local terms energy: -212.842740 where: bonds (distance) C4'-P energy: -42.168 bonds (distance) P-C4' energy: -39.291 flat angles C4'-P-C4' energy: -45.101 flat angles P-C4'-P energy: -32.928 tors. eta vs tors. theta energy: -53.355 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: 8 ===================================== Write number: 409 Temperature: 1.100000 Total energy: -662.911383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.911383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.911383 (E_RNA) where: Base-Base interactions energy: -454.543 where: short stacking energy: -201.920 Base-Backbone interact. energy: 1.158 local terms energy: -209.525933 where: bonds (distance) C4'-P energy: -28.828 bonds (distance) P-C4' energy: -41.965 flat angles C4'-P-C4' energy: -40.954 flat angles P-C4'-P energy: -28.516 tors. eta vs tors. theta energy: -69.263 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 409 Temperature: 1.150000 Total energy: -583.161061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.161061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.161061 (E_RNA) where: Base-Base interactions energy: -364.789 where: short stacking energy: -168.554 Base-Backbone interact. energy: -0.346 local terms energy: -218.025493 where: bonds (distance) C4'-P energy: -39.301 bonds (distance) P-C4' energy: -44.177 flat angles C4'-P-C4' energy: -48.544 flat angles P-C4'-P energy: -34.982 tors. eta vs tors. theta energy: -51.020 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: 7, replica: 2 ===================================== Write number: 409 Temperature: 1.200000 Total energy: -583.064289 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -583.064289 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -583.064289 (E_RNA) where: Base-Base interactions energy: -395.915 where: short stacking energy: -153.889 Base-Backbone interact. energy: -0.798 local terms energy: -186.351426 where: bonds (distance) C4'-P energy: -44.116 bonds (distance) P-C4' energy: -41.498 flat angles C4'-P-C4' energy: -41.038 flat angles P-C4'-P energy: -21.997 tors. eta vs tors. theta energy: -37.702 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: 8, replica: 1 ===================================== Write number: 409 Temperature: 1.250000 Total energy: -472.341305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -472.341305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -472.341305 (E_RNA) where: Base-Base interactions energy: -306.224 where: short stacking energy: -142.066 Base-Backbone interact. energy: -0.970 local terms energy: -165.146839 where: bonds (distance) C4'-P energy: -36.312 bonds (distance) P-C4' energy: -37.315 flat angles C4'-P-C4' energy: -34.814 flat angles P-C4'-P energy: -27.689 tors. eta vs tors. theta energy: -29.016 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 409 Temperature: 1.300000 Total energy: -305.320788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.320788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.320788 (E_RNA) where: Base-Base interactions energy: -177.366 where: short stacking energy: -98.617 Base-Backbone interact. energy: -1.272 local terms energy: -126.681925 where: bonds (distance) C4'-P energy: -29.732 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -34.550 flat angles P-C4'-P energy: -8.142 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: 7 ===================================== Write number: 409 Temperature: 1.350000 Total energy: -188.995396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -188.995396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -188.995396 (E_RNA) where: Base-Base interactions energy: -79.065 where: short stacking energy: -73.797 Base-Backbone interact. energy: 1.368 local terms energy: -111.298612 where: bonds (distance) C4'-P energy: -38.572 bonds (distance) P-C4' energy: -31.088 flat angles C4'-P-C4' energy: -26.734 flat angles P-C4'-P energy: -8.366 tors. eta vs tors. theta energy: -6.539 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: 3 ===================================== Write number: 410 Temperature: 0.900000 Total energy: -785.164995 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.164995 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.164995 (E_RNA) where: Base-Base interactions energy: -547.013 where: short stacking energy: -221.280 Base-Backbone interact. energy: -1.036 local terms energy: -237.115421 where: bonds (distance) C4'-P energy: -45.176 bonds (distance) P-C4' energy: -44.783 flat angles C4'-P-C4' energy: -56.786 flat angles P-C4'-P energy: -25.738 tors. eta vs tors. theta energy: -64.633 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: 6 ===================================== Write number: 410 Temperature: 0.950000 Total energy: -726.539361 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.539361 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.539361 (E_RNA) where: Base-Base interactions energy: -493.141 where: short stacking energy: -221.838 Base-Backbone interact. energy: -0.315 local terms energy: -233.083371 where: bonds (distance) C4'-P energy: -42.325 bonds (distance) P-C4' energy: -47.531 flat angles C4'-P-C4' energy: -47.645 flat angles P-C4'-P energy: -36.038 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: 3, replica: 10 ===================================== Write number: 410 Temperature: 1.000000 Total energy: -693.353019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.353019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.353019 (E_RNA) where: Base-Base interactions energy: -476.752 where: short stacking energy: -199.665 Base-Backbone interact. energy: -0.953 local terms energy: -215.647742 where: bonds (distance) C4'-P energy: -46.269 bonds (distance) P-C4' energy: -46.709 flat angles C4'-P-C4' energy: -51.492 flat angles P-C4'-P energy: -14.949 tors. eta vs tors. theta energy: -56.228 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: 4, replica: 9 ===================================== Write number: 410 Temperature: 1.050000 Total energy: -686.640080 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -686.640080 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -686.640080 (E_RNA) where: Base-Base interactions energy: -478.957 where: short stacking energy: -194.424 Base-Backbone interact. energy: -0.267 local terms energy: -207.415874 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -42.350 flat angles C4'-P-C4' energy: -45.098 flat angles P-C4'-P energy: -33.938 tors. eta vs tors. theta energy: -48.897 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: 5, replica: 8 ===================================== Write number: 410 Temperature: 1.100000 Total energy: -651.054546 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.054546 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.054546 (E_RNA) where: Base-Base interactions energy: -429.686 where: short stacking energy: -194.254 Base-Backbone interact. energy: -0.175 local terms energy: -221.193606 where: bonds (distance) C4'-P energy: -41.324 bonds (distance) P-C4' energy: -37.434 flat angles C4'-P-C4' energy: -46.879 flat angles P-C4'-P energy: -31.521 tors. eta vs tors. theta energy: -64.036 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: 6, replica: 4 ===================================== Write number: 410 Temperature: 1.150000 Total energy: -571.853610 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -571.853610 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -571.853610 (E_RNA) where: Base-Base interactions energy: -384.923 where: short stacking energy: -183.372 Base-Backbone interact. energy: 0.124 local terms energy: -187.054819 where: bonds (distance) C4'-P energy: -43.143 bonds (distance) P-C4' energy: -26.603 flat angles C4'-P-C4' energy: -42.440 flat angles P-C4'-P energy: -28.025 tors. eta vs tors. theta energy: -46.845 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: 7, replica: 2 ===================================== Write number: 410 Temperature: 1.200000 Total energy: -590.735868 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.735868 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.735868 (E_RNA) where: Base-Base interactions energy: -405.745 where: short stacking energy: -150.430 Base-Backbone interact. energy: -1.951 local terms energy: -183.040412 where: bonds (distance) C4'-P energy: -45.251 bonds (distance) P-C4' energy: -32.848 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -31.392 tors. eta vs tors. theta energy: -28.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 410 Temperature: 1.250000 Total energy: -470.581810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -470.581810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -470.581810 (E_RNA) where: Base-Base interactions energy: -288.680 where: short stacking energy: -129.042 Base-Backbone interact. energy: -0.399 local terms energy: -181.503216 where: bonds (distance) C4'-P energy: -38.835 bonds (distance) P-C4' energy: -41.826 flat angles C4'-P-C4' energy: -45.321 flat angles P-C4'-P energy: -24.076 tors. eta vs tors. theta energy: -31.444 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 410 Temperature: 1.300000 Total energy: -293.992689 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -293.992689 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -293.992689 (E_RNA) where: Base-Base interactions energy: -159.727 where: short stacking energy: -82.543 Base-Backbone interact. energy: -0.157 local terms energy: -134.108537 where: bonds (distance) C4'-P energy: -35.488 bonds (distance) P-C4' energy: -40.346 flat angles C4'-P-C4' energy: -32.077 flat angles P-C4'-P energy: -19.858 tors. eta vs tors. theta energy: -6.340 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: 410 Temperature: 1.350000 Total energy: -197.235368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.235368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.235368 (E_RNA) where: Base-Base interactions energy: -55.859 where: short stacking energy: -50.295 Base-Backbone interact. energy: 3.169 local terms energy: -144.545684 where: bonds (distance) C4'-P energy: -44.022 bonds (distance) P-C4' energy: -45.188 flat angles C4'-P-C4' energy: -34.826 flat angles P-C4'-P energy: -22.446 tors. eta vs tors. theta energy: 1.937 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: 1, replica: 3 ===================================== Write number: 411 Temperature: 0.900000 Total energy: -785.473814 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.473814 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.473814 (E_RNA) where: Base-Base interactions energy: -537.247 where: short stacking energy: -227.777 Base-Backbone interact. energy: 0.020 local terms energy: -248.246829 where: bonds (distance) C4'-P energy: -42.508 bonds (distance) P-C4' energy: -51.735 flat angles C4'-P-C4' energy: -51.176 flat angles P-C4'-P energy: -35.745 tors. eta vs tors. theta energy: -67.082 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: 6 ===================================== Write number: 411 Temperature: 0.950000 Total energy: -733.859435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.859435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.859435 (E_RNA) where: Base-Base interactions energy: -490.304 where: short stacking energy: -220.732 Base-Backbone interact. energy: -0.421 local terms energy: -243.134116 where: bonds (distance) C4'-P energy: -47.089 bonds (distance) P-C4' energy: -45.624 flat angles C4'-P-C4' energy: -51.173 flat angles P-C4'-P energy: -34.727 tors. eta vs tors. theta energy: -64.522 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: 3, replica: 10 ===================================== Write number: 411 Temperature: 1.000000 Total energy: -697.970301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.970301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.970301 (E_RNA) where: Base-Base interactions energy: -480.273 where: short stacking energy: -210.862 Base-Backbone interact. energy: -1.197 local terms energy: -216.499966 where: bonds (distance) C4'-P energy: -41.311 bonds (distance) P-C4' energy: -46.022 flat angles C4'-P-C4' energy: -47.971 flat angles P-C4'-P energy: -25.686 tors. eta vs tors. theta energy: -55.509 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: 4, replica: 9 ===================================== Write number: 411 Temperature: 1.050000 Total energy: -690.950958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -690.950958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -690.950958 (E_RNA) where: Base-Base interactions energy: -475.062 where: short stacking energy: -208.667 Base-Backbone interact. energy: -1.271 local terms energy: -214.618678 where: bonds (distance) C4'-P energy: -27.469 bonds (distance) P-C4' energy: -44.654 flat angles C4'-P-C4' energy: -54.108 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -58.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 8 ===================================== Write number: 411 Temperature: 1.100000 Total energy: -660.494735 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.494735 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.494735 (E_RNA) where: Base-Base interactions energy: -443.475 where: short stacking energy: -211.167 Base-Backbone interact. energy: -0.857 local terms energy: -216.162150 where: bonds (distance) C4'-P energy: -43.465 bonds (distance) P-C4' energy: -38.361 flat angles C4'-P-C4' energy: -41.922 flat angles P-C4'-P energy: -26.349 tors. eta vs tors. theta energy: -66.065 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: 6, replica: 4 ===================================== Write number: 411 Temperature: 1.150000 Total energy: -605.479998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -605.479998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -605.479998 (E_RNA) where: Base-Base interactions energy: -403.103 where: short stacking energy: -178.204 Base-Backbone interact. energy: -1.215 local terms energy: -201.162556 where: bonds (distance) C4'-P energy: -45.058 bonds (distance) P-C4' energy: -37.475 flat angles C4'-P-C4' energy: -41.727 flat angles P-C4'-P energy: -31.041 tors. eta vs tors. theta energy: -45.862 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: 2 ===================================== Write number: 411 Temperature: 1.200000 Total energy: -563.829680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.829680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.829680 (E_RNA) where: Base-Base interactions energy: -371.134 where: short stacking energy: -152.580 Base-Backbone interact. energy: -0.703 local terms energy: -191.993356 where: bonds (distance) C4'-P energy: -45.410 bonds (distance) P-C4' energy: -33.688 flat angles C4'-P-C4' energy: -43.027 flat angles P-C4'-P energy: -31.394 tors. eta vs tors. theta energy: -38.474 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 411 Temperature: 1.250000 Total energy: -476.204265 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -476.204265 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -476.204265 (E_RNA) where: Base-Base interactions energy: -301.088 where: short stacking energy: -134.651 Base-Backbone interact. energy: 1.168 local terms energy: -176.284241 where: bonds (distance) C4'-P energy: -37.420 bonds (distance) P-C4' energy: -39.654 flat angles C4'-P-C4' energy: -42.870 flat angles P-C4'-P energy: -23.279 tors. eta vs tors. theta energy: -33.062 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 411 Temperature: 1.300000 Total energy: -284.867410 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.867410 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.867410 (E_RNA) where: Base-Base interactions energy: -143.737 where: short stacking energy: -81.749 Base-Backbone interact. energy: -0.674 local terms energy: -140.456698 where: bonds (distance) C4'-P energy: -43.941 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -34.175 flat angles P-C4'-P energy: -12.421 tors. eta vs tors. theta energy: -6.135 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 411 Temperature: 1.350000 Total energy: -215.538118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.538118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.538118 (E_RNA) where: Base-Base interactions energy: -62.815 where: short stacking energy: -62.153 Base-Backbone interact. energy: 0.438 local terms energy: -153.160383 where: bonds (distance) C4'-P energy: -42.062 bonds (distance) P-C4' energy: -39.648 flat angles C4'-P-C4' energy: -44.082 flat angles P-C4'-P energy: -24.018 tors. eta vs tors. theta energy: -3.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 412 Temperature: 0.900000 Total energy: -748.643018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.643018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.643018 (E_RNA) where: Base-Base interactions energy: -499.730 where: short stacking energy: -226.758 Base-Backbone interact. energy: -1.385 local terms energy: -247.528187 where: bonds (distance) C4'-P energy: -44.007 bonds (distance) P-C4' energy: -49.611 flat angles C4'-P-C4' energy: -49.702 flat angles P-C4'-P energy: -34.066 tors. eta vs tors. theta energy: -70.142 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: 2, replica: 3 ===================================== Write number: 412 Temperature: 0.950000 Total energy: -762.355739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.355739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.355739 (E_RNA) where: Base-Base interactions energy: -531.392 where: short stacking energy: -206.632 Base-Backbone interact. energy: -3.439 local terms energy: -227.523880 where: bonds (distance) C4'-P energy: -50.694 bonds (distance) P-C4' energy: -33.715 flat angles C4'-P-C4' energy: -45.621 flat angles P-C4'-P energy: -33.072 tors. eta vs tors. theta energy: -64.422 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 412 Temperature: 1.000000 Total energy: -689.874101 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.874101 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.874101 (E_RNA) where: Base-Base interactions energy: -469.620 where: short stacking energy: -194.052 Base-Backbone interact. energy: -0.948 local terms energy: -219.305961 where: bonds (distance) C4'-P energy: -43.509 bonds (distance) P-C4' energy: -40.660 flat angles C4'-P-C4' energy: -47.461 flat angles P-C4'-P energy: -31.763 tors. eta vs tors. theta energy: -55.913 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: 4, replica: 9 ===================================== Write number: 412 Temperature: 1.050000 Total energy: -699.035855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.035855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.035855 (E_RNA) where: Base-Base interactions energy: -489.244 where: short stacking energy: -202.178 Base-Backbone interact. energy: 0.780 local terms energy: -210.571402 where: bonds (distance) C4'-P energy: -35.416 bonds (distance) P-C4' energy: -43.384 flat angles C4'-P-C4' energy: -39.808 flat angles P-C4'-P energy: -32.335 tors. eta vs tors. theta energy: -59.629 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: 5, replica: 4 ===================================== Write number: 412 Temperature: 1.100000 Total energy: -652.509602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.509602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.509602 (E_RNA) where: Base-Base interactions energy: -434.867 where: short stacking energy: -189.036 Base-Backbone interact. energy: -0.820 local terms energy: -216.823022 where: bonds (distance) C4'-P energy: -43.560 bonds (distance) P-C4' energy: -44.439 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -28.598 tors. eta vs tors. theta energy: -57.810 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: 8 ===================================== Write number: 412 Temperature: 1.150000 Total energy: -630.748064 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.748064 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.748064 (E_RNA) where: Base-Base interactions energy: -413.550 where: short stacking energy: -189.211 Base-Backbone interact. energy: -0.233 local terms energy: -216.965569 where: bonds (distance) C4'-P energy: -40.254 bonds (distance) P-C4' energy: -52.690 flat angles C4'-P-C4' energy: -37.549 flat angles P-C4'-P energy: -31.675 tors. eta vs tors. theta energy: -54.798 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: 7, replica: 2 ===================================== Write number: 412 Temperature: 1.200000 Total energy: -542.938106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -542.938106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -542.938106 (E_RNA) where: Base-Base interactions energy: -375.483 where: short stacking energy: -140.994 Base-Backbone interact. energy: -0.942 local terms energy: -166.514028 where: bonds (distance) C4'-P energy: -29.982 bonds (distance) P-C4' energy: -44.566 flat angles C4'-P-C4' energy: -44.865 flat angles P-C4'-P energy: -24.770 tors. eta vs tors. theta energy: -22.331 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: 1 ===================================== Write number: 412 Temperature: 1.250000 Total energy: -497.470207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.470207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.470207 (E_RNA) where: Base-Base interactions energy: -329.914 where: short stacking energy: -133.647 Base-Backbone interact. energy: -1.450 local terms energy: -166.106248 where: bonds (distance) C4'-P energy: -31.394 bonds (distance) P-C4' energy: -33.587 flat angles C4'-P-C4' energy: -45.721 flat angles P-C4'-P energy: -25.812 tors. eta vs tors. theta energy: -29.592 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 412 Temperature: 1.300000 Total energy: -236.446252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.446252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.446252 (E_RNA) where: Base-Base interactions energy: -95.429 where: short stacking energy: -85.523 Base-Backbone interact. energy: 0.522 local terms energy: -141.538806 where: bonds (distance) C4'-P energy: -36.595 bonds (distance) P-C4' energy: -36.523 flat angles C4'-P-C4' energy: -30.722 flat angles P-C4'-P energy: -28.531 tors. eta vs tors. theta energy: -9.166 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 412 Temperature: 1.350000 Total energy: -199.369910 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.369910 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.369910 (E_RNA) where: Base-Base interactions energy: -72.624 where: short stacking energy: -67.926 Base-Backbone interact. energy: -0.773 local terms energy: -125.972462 where: bonds (distance) C4'-P energy: -32.260 bonds (distance) P-C4' energy: -28.791 flat angles C4'-P-C4' energy: -40.018 flat angles P-C4'-P energy: -19.268 tors. eta vs tors. theta energy: -5.636 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: 6 ===================================== Write number: 413 Temperature: 0.900000 Total energy: -750.852324 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.852324 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.852324 (E_RNA) where: Base-Base interactions energy: -506.328 where: short stacking energy: -222.151 Base-Backbone interact. energy: -0.852 local terms energy: -243.672474 where: bonds (distance) C4'-P energy: -40.484 bonds (distance) P-C4' energy: -51.500 flat angles C4'-P-C4' energy: -53.065 flat angles P-C4'-P energy: -31.190 tors. eta vs tors. theta energy: -67.433 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: 413 Temperature: 0.950000 Total energy: -741.727272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.727272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.727272 (E_RNA) where: Base-Base interactions energy: -514.532 where: short stacking energy: -206.882 Base-Backbone interact. energy: 3.779 local terms energy: -230.974203 where: bonds (distance) C4'-P energy: -42.548 bonds (distance) P-C4' energy: -46.078 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -30.011 tors. eta vs tors. theta energy: -65.416 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: 10 ===================================== Write number: 413 Temperature: 1.000000 Total energy: -689.091299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.091299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.091299 (E_RNA) where: Base-Base interactions energy: -458.377 where: short stacking energy: -181.179 Base-Backbone interact. energy: -0.597 local terms energy: -230.116563 where: bonds (distance) C4'-P energy: -47.419 bonds (distance) P-C4' energy: -47.688 flat angles C4'-P-C4' energy: -51.303 flat angles P-C4'-P energy: -30.030 tors. eta vs tors. theta energy: -53.677 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 413 Temperature: 1.050000 Total energy: -669.397516 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.397516 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.397516 (E_RNA) where: Base-Base interactions energy: -467.505 where: short stacking energy: -191.825 Base-Backbone interact. energy: 1.464 local terms energy: -203.356902 where: bonds (distance) C4'-P energy: -33.718 bonds (distance) P-C4' energy: -39.227 flat angles C4'-P-C4' energy: -52.786 flat angles P-C4'-P energy: -27.393 tors. eta vs tors. theta energy: -50.234 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: 5, replica: 4 ===================================== Write number: 413 Temperature: 1.100000 Total energy: -664.892333 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.892333 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.892333 (E_RNA) where: Base-Base interactions energy: -452.227 where: short stacking energy: -208.945 Base-Backbone interact. energy: 0.323 local terms energy: -212.988258 where: bonds (distance) C4'-P energy: -35.540 bonds (distance) P-C4' energy: -42.284 flat angles C4'-P-C4' energy: -47.209 flat angles P-C4'-P energy: -25.836 tors. eta vs tors. theta energy: -62.120 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: 6, replica: 8 ===================================== Write number: 413 Temperature: 1.150000 Total energy: -612.545051 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -612.545051 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -612.545051 (E_RNA) where: Base-Base interactions energy: -402.774 where: short stacking energy: -174.613 Base-Backbone interact. energy: -0.364 local terms energy: -209.407314 where: bonds (distance) C4'-P energy: -36.057 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -44.008 flat angles P-C4'-P energy: -33.115 tors. eta vs tors. theta energy: -53.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 413 Temperature: 1.200000 Total energy: -559.976040 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -559.976040 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -559.976040 (E_RNA) where: Base-Base interactions energy: -377.164 where: short stacking energy: -154.292 Base-Backbone interact. energy: -1.520 local terms energy: -181.291762 where: bonds (distance) C4'-P energy: -40.161 bonds (distance) P-C4' energy: -40.431 flat angles C4'-P-C4' energy: -42.416 flat angles P-C4'-P energy: -32.444 tors. eta vs tors. theta energy: -25.839 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 413 Temperature: 1.250000 Total energy: -498.297645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.297645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.297645 (E_RNA) where: Base-Base interactions energy: -319.028 where: short stacking energy: -137.155 Base-Backbone interact. energy: -2.541 local terms energy: -176.728762 where: bonds (distance) C4'-P energy: -38.904 bonds (distance) P-C4' energy: -46.605 flat angles C4'-P-C4' energy: -40.060 flat angles P-C4'-P energy: -20.344 tors. eta vs tors. theta energy: -30.815 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: 7 ===================================== Write number: 413 Temperature: 1.300000 Total energy: -233.145707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.145707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.145707 (E_RNA) where: Base-Base interactions energy: -80.773 where: short stacking energy: -59.886 Base-Backbone interact. energy: -1.619 local terms energy: -150.753812 where: bonds (distance) C4'-P energy: -40.305 bonds (distance) P-C4' energy: -40.869 flat angles C4'-P-C4' energy: -34.104 flat angles P-C4'-P energy: -32.254 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: 10, replica: 5 ===================================== Write number: 413 Temperature: 1.350000 Total energy: -214.214676 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.214676 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.214676 (E_RNA) where: Base-Base interactions energy: -91.698 where: short stacking energy: -81.100 Base-Backbone interact. energy: -0.468 local terms energy: -122.048779 where: bonds (distance) C4'-P energy: -25.293 bonds (distance) P-C4' energy: -37.167 flat angles C4'-P-C4' energy: -34.368 flat angles P-C4'-P energy: -13.817 tors. eta vs tors. theta energy: -11.404 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 414 Temperature: 0.900000 Total energy: -744.757354 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.757354 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.757354 (E_RNA) where: Base-Base interactions energy: -506.040 where: short stacking energy: -210.648 Base-Backbone interact. energy: -2.169 local terms energy: -236.548125 where: bonds (distance) C4'-P energy: -42.049 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -52.380 flat angles P-C4'-P energy: -28.493 tors. eta vs tors. theta energy: -65.379 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: 2, replica: 6 ===================================== Write number: 414 Temperature: 0.950000 Total energy: -731.752542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.752542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.752542 (E_RNA) where: Base-Base interactions energy: -484.361 where: short stacking energy: -216.732 Base-Backbone interact. energy: 0.079 local terms energy: -247.470331 where: bonds (distance) C4'-P energy: -50.138 bonds (distance) P-C4' energy: -44.257 flat angles C4'-P-C4' energy: -48.898 flat angles P-C4'-P energy: -36.158 tors. eta vs tors. theta energy: -68.019 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: 3, replica: 9 ===================================== Write number: 414 Temperature: 1.000000 Total energy: -672.155541 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.155541 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.155541 (E_RNA) where: Base-Base interactions energy: -453.570 where: short stacking energy: -198.648 Base-Backbone interact. energy: -0.614 local terms energy: -217.971032 where: bonds (distance) C4'-P energy: -41.574 bonds (distance) P-C4' energy: -47.524 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -33.683 tors. eta vs tors. theta energy: -50.814 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: 4, replica: 10 ===================================== Write number: 414 Temperature: 1.050000 Total energy: -664.506701 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.506701 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.506701 (E_RNA) where: Base-Base interactions energy: -463.899 where: short stacking energy: -195.641 Base-Backbone interact. energy: 2.619 local terms energy: -203.226663 where: bonds (distance) C4'-P energy: -33.708 bonds (distance) P-C4' energy: -45.172 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -24.351 tors. eta vs tors. theta energy: -52.945 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: 8 ===================================== Write number: 414 Temperature: 1.100000 Total energy: -709.464412 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.464412 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.464412 (E_RNA) where: Base-Base interactions energy: -477.760 where: short stacking energy: -214.168 Base-Backbone interact. energy: 0.438 local terms energy: -232.142411 where: bonds (distance) C4'-P energy: -40.698 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -49.090 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -70.158 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: 6, replica: 4 ===================================== Write number: 414 Temperature: 1.150000 Total energy: -638.844426 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.844426 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.844426 (E_RNA) where: Base-Base interactions energy: -421.563 where: short stacking energy: -175.890 Base-Backbone interact. energy: -0.359 local terms energy: -216.922823 where: bonds (distance) C4'-P energy: -35.733 bonds (distance) P-C4' energy: -44.115 flat angles C4'-P-C4' energy: -41.112 flat angles P-C4'-P energy: -38.224 tors. eta vs tors. theta energy: -57.739 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 414 Temperature: 1.200000 Total energy: -566.551765 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.551765 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.551765 (E_RNA) where: Base-Base interactions energy: -373.309 where: short stacking energy: -165.380 Base-Backbone interact. energy: -0.156 local terms energy: -193.086104 where: bonds (distance) C4'-P energy: -38.702 bonds (distance) P-C4' energy: -44.019 flat angles C4'-P-C4' energy: -42.861 flat angles P-C4'-P energy: -33.438 tors. eta vs tors. theta energy: -34.067 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: 414 Temperature: 1.250000 Total energy: -506.572218 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.572218 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.572218 (E_RNA) where: Base-Base interactions energy: -322.794 where: short stacking energy: -151.700 Base-Backbone interact. energy: 0.733 local terms energy: -184.511043 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -33.619 flat angles C4'-P-C4' energy: -47.162 flat angles P-C4'-P energy: -24.924 tors. eta vs tors. theta energy: -33.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 414 Temperature: 1.300000 Total energy: -208.123937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.123937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.123937 (E_RNA) where: Base-Base interactions energy: -75.937 where: short stacking energy: -62.130 Base-Backbone interact. energy: -0.693 local terms energy: -131.493336 where: bonds (distance) C4'-P energy: -37.098 bonds (distance) P-C4' energy: -39.641 flat angles C4'-P-C4' energy: -38.651 flat angles P-C4'-P energy: -21.488 tors. eta vs tors. theta energy: 5.385 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: 10, replica: 5 ===================================== Write number: 414 Temperature: 1.350000 Total energy: -198.821533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.821533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.821533 (E_RNA) where: Base-Base interactions energy: -71.454 where: short stacking energy: -63.570 Base-Backbone interact. energy: -0.383 local terms energy: -126.983900 where: bonds (distance) C4'-P energy: -28.950 bonds (distance) P-C4' energy: -41.531 flat angles C4'-P-C4' energy: -20.355 flat angles P-C4'-P energy: -27.632 tors. eta vs tors. theta energy: -8.515 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: 3 ===================================== Write number: 415 Temperature: 0.900000 Total energy: -755.476304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.476304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.476304 (E_RNA) where: Base-Base interactions energy: -517.935 where: short stacking energy: -219.728 Base-Backbone interact. energy: -0.402 local terms energy: -237.139037 where: bonds (distance) C4'-P energy: -48.612 bonds (distance) P-C4' energy: -40.504 flat angles C4'-P-C4' energy: -54.738 flat angles P-C4'-P energy: -30.259 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: 2, replica: 6 ===================================== Write number: 415 Temperature: 0.950000 Total energy: -746.402575 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.402575 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.402575 (E_RNA) where: Base-Base interactions energy: -508.212 where: short stacking energy: -224.605 Base-Backbone interact. energy: -0.998 local terms energy: -237.192637 where: bonds (distance) C4'-P energy: -45.498 bonds (distance) P-C4' energy: -43.224 flat angles C4'-P-C4' energy: -47.463 flat angles P-C4'-P energy: -28.686 tors. eta vs tors. theta energy: -72.322 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: 3, replica: 9 ===================================== Write number: 415 Temperature: 1.000000 Total energy: -678.951095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.951095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.951095 (E_RNA) where: Base-Base interactions energy: -460.420 where: short stacking energy: -185.908 Base-Backbone interact. energy: -1.664 local terms energy: -216.866354 where: bonds (distance) C4'-P energy: -42.035 bonds (distance) P-C4' energy: -45.044 flat angles C4'-P-C4' energy: -49.026 flat angles P-C4'-P energy: -34.726 tors. eta vs tors. theta energy: -46.035 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: 4, replica: 8 ===================================== Write number: 415 Temperature: 1.050000 Total energy: -697.594789 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.594789 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.594789 (E_RNA) where: Base-Base interactions energy: -474.329 where: short stacking energy: -202.981 Base-Backbone interact. energy: -0.210 local terms energy: -223.056339 where: bonds (distance) C4'-P energy: -39.255 bonds (distance) P-C4' energy: -42.998 flat angles C4'-P-C4' energy: -50.008 flat angles P-C4'-P energy: -32.096 tors. eta vs tors. theta energy: -58.699 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 415 Temperature: 1.100000 Total energy: -632.528021 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.528021 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.528021 (E_RNA) where: Base-Base interactions energy: -428.312 where: short stacking energy: -180.090 Base-Backbone interact. energy: 1.187 local terms energy: -205.403232 where: bonds (distance) C4'-P energy: -44.092 bonds (distance) P-C4' energy: -40.544 flat angles C4'-P-C4' energy: -47.369 flat angles P-C4'-P energy: -27.010 tors. eta vs tors. theta energy: -46.389 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 415 Temperature: 1.150000 Total energy: -644.082747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.082747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.082747 (E_RNA) where: Base-Base interactions energy: -452.935 where: short stacking energy: -193.146 Base-Backbone interact. energy: 0.410 local terms energy: -191.558390 where: bonds (distance) C4'-P energy: -39.306 bonds (distance) P-C4' energy: -37.802 flat angles C4'-P-C4' energy: -39.098 flat angles P-C4'-P energy: -21.923 tors. eta vs tors. theta energy: -53.429 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 415 Temperature: 1.200000 Total energy: -550.370457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -550.370457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -550.370457 (E_RNA) where: Base-Base interactions energy: -377.221 where: short stacking energy: -150.711 Base-Backbone interact. energy: 0.735 local terms energy: -173.883944 where: bonds (distance) C4'-P energy: -39.925 bonds (distance) P-C4' energy: -40.985 flat angles C4'-P-C4' energy: -42.247 flat angles P-C4'-P energy: -27.303 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: 1 ===================================== Write number: 415 Temperature: 1.250000 Total energy: -505.472058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -505.472058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -505.472058 (E_RNA) where: Base-Base interactions energy: -324.590 where: short stacking energy: -141.689 Base-Backbone interact. energy: -0.703 local terms energy: -180.179351 where: bonds (distance) C4'-P energy: -38.291 bonds (distance) P-C4' energy: -41.649 flat angles C4'-P-C4' energy: -42.238 flat angles P-C4'-P energy: -26.591 tors. eta vs tors. theta energy: -31.410 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: 7 ===================================== Write number: 415 Temperature: 1.300000 Total energy: -222.080023 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.080023 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.080023 (E_RNA) where: Base-Base interactions energy: -96.902 where: short stacking energy: -87.803 Base-Backbone interact. energy: 0.190 local terms energy: -125.368416 where: bonds (distance) C4'-P energy: -23.565 bonds (distance) P-C4' energy: -37.171 flat angles C4'-P-C4' energy: -35.067 flat angles P-C4'-P energy: -23.143 tors. eta vs tors. theta energy: -6.422 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: 10, replica: 5 ===================================== Write number: 415 Temperature: 1.350000 Total energy: -207.524292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.524292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.524292 (E_RNA) where: Base-Base interactions energy: -72.566 where: short stacking energy: -60.970 Base-Backbone interact. energy: -0.731 local terms energy: -134.227239 where: bonds (distance) C4'-P energy: -37.234 bonds (distance) P-C4' energy: -38.035 flat angles C4'-P-C4' energy: -42.476 flat angles P-C4'-P energy: -14.434 tors. eta vs tors. theta energy: -2.049 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: 416 Temperature: 0.900000 Total energy: -756.309687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.309687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.309687 (E_RNA) where: Base-Base interactions energy: -517.806 where: short stacking energy: -219.075 Base-Backbone interact. energy: -0.753 local terms energy: -237.750707 where: bonds (distance) C4'-P energy: -42.381 bonds (distance) P-C4' energy: -48.755 flat angles C4'-P-C4' energy: -46.418 flat angles P-C4'-P energy: -34.677 tors. eta vs tors. theta energy: -65.519 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: 6 ===================================== Write number: 416 Temperature: 0.950000 Total energy: -743.213777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.213777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.213777 (E_RNA) where: Base-Base interactions energy: -493.437 where: short stacking energy: -223.419 Base-Backbone interact. energy: -0.996 local terms energy: -248.781560 where: bonds (distance) C4'-P energy: -46.014 bonds (distance) P-C4' energy: -49.564 flat angles C4'-P-C4' energy: -52.083 flat angles P-C4'-P energy: -29.137 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: 3, replica: 8 ===================================== Write number: 416 Temperature: 1.000000 Total energy: -734.619519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.619519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.619519 (E_RNA) where: Base-Base interactions energy: -498.524 where: short stacking energy: -220.582 Base-Backbone interact. energy: -0.880 local terms energy: -235.216448 where: bonds (distance) C4'-P energy: -41.371 bonds (distance) P-C4' energy: -45.041 flat angles C4'-P-C4' energy: -51.979 flat angles P-C4'-P energy: -28.786 tors. eta vs tors. theta energy: -68.039 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: 4, replica: 9 ===================================== Write number: 416 Temperature: 1.050000 Total energy: -711.895152 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.895152 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.895152 (E_RNA) where: Base-Base interactions energy: -487.512 where: short stacking energy: -200.811 Base-Backbone interact. energy: -0.750 local terms energy: -223.633176 where: bonds (distance) C4'-P energy: -46.091 bonds (distance) P-C4' energy: -47.643 flat angles C4'-P-C4' energy: -47.478 flat angles P-C4'-P energy: -31.210 tors. eta vs tors. theta energy: -51.211 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: 4 ===================================== Write number: 416 Temperature: 1.100000 Total energy: -653.020542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.020542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.020542 (E_RNA) where: Base-Base interactions energy: -442.537 where: short stacking energy: -197.906 Base-Backbone interact. energy: -0.003 local terms energy: -210.480075 where: bonds (distance) C4'-P energy: -41.646 bonds (distance) P-C4' energy: -34.639 flat angles C4'-P-C4' energy: -49.330 flat angles P-C4'-P energy: -27.067 tors. eta vs tors. theta energy: -57.797 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: 10 ===================================== Write number: 416 Temperature: 1.150000 Total energy: -632.270495 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.270495 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.270495 (E_RNA) where: Base-Base interactions energy: -449.985 where: short stacking energy: -176.438 Base-Backbone interact. energy: -1.709 local terms energy: -180.576449 where: bonds (distance) C4'-P energy: -42.712 bonds (distance) P-C4' energy: -42.971 flat angles C4'-P-C4' energy: -37.122 flat angles P-C4'-P energy: -10.856 tors. eta vs tors. theta energy: -46.915 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: 2 ===================================== Write number: 416 Temperature: 1.200000 Total energy: -544.672652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -544.672652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -544.672652 (E_RNA) where: Base-Base interactions energy: -374.140 where: short stacking energy: -149.674 Base-Backbone interact. energy: -0.578 local terms energy: -169.954751 where: bonds (distance) C4'-P energy: -35.965 bonds (distance) P-C4' energy: -35.463 flat angles C4'-P-C4' energy: -35.738 flat angles P-C4'-P energy: -30.984 tors. eta vs tors. theta energy: -31.804 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 416 Temperature: 1.250000 Total energy: -492.076298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.076298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.076298 (E_RNA) where: Base-Base interactions energy: -308.235 where: short stacking energy: -146.510 Base-Backbone interact. energy: -0.688 local terms energy: -183.152977 where: bonds (distance) C4'-P energy: -33.703 bonds (distance) P-C4' energy: -45.189 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -28.358 tors. eta vs tors. theta energy: -33.645 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: 5 ===================================== Write number: 416 Temperature: 1.300000 Total energy: -218.363557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.363557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.363557 (E_RNA) where: Base-Base interactions energy: -94.741 where: short stacking energy: -88.031 Base-Backbone interact. energy: 1.158 local terms energy: -124.780986 where: bonds (distance) C4'-P energy: -39.429 bonds (distance) P-C4' energy: -27.263 flat angles C4'-P-C4' energy: -37.999 flat angles P-C4'-P energy: -12.338 tors. eta vs tors. theta energy: -7.752 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: 416 Temperature: 1.350000 Total energy: -204.826884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.826884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.826884 (E_RNA) where: Base-Base interactions energy: -87.259 where: short stacking energy: -78.178 Base-Backbone interact. energy: -0.486 local terms energy: -117.081990 where: bonds (distance) C4'-P energy: -30.590 bonds (distance) P-C4' energy: -29.285 flat angles C4'-P-C4' energy: -30.559 flat angles P-C4'-P energy: -19.950 tors. eta vs tors. theta energy: -6.697 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: 1, replica: 3 ===================================== Write number: 417 Temperature: 0.900000 Total energy: -743.724434 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.724434 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.724434 (E_RNA) where: Base-Base interactions energy: -503.579 where: short stacking energy: -216.873 Base-Backbone interact. energy: -2.349 local terms energy: -237.797177 where: bonds (distance) C4'-P energy: -48.200 bonds (distance) P-C4' energy: -46.607 flat angles C4'-P-C4' energy: -51.921 flat angles P-C4'-P energy: -29.852 tors. eta vs tors. theta energy: -61.218 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: 6 ===================================== Write number: 417 Temperature: 0.950000 Total energy: -756.546632 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.546632 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.546632 (E_RNA) where: Base-Base interactions energy: -525.884 where: short stacking energy: -229.732 Base-Backbone interact. energy: -0.030 local terms energy: -230.632139 where: bonds (distance) C4'-P energy: -36.096 bonds (distance) P-C4' energy: -39.058 flat angles C4'-P-C4' energy: -47.884 flat angles P-C4'-P energy: -32.897 tors. eta vs tors. theta energy: -74.697 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 417 Temperature: 1.000000 Total energy: -742.044254 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.044254 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.044254 (E_RNA) where: Base-Base interactions energy: -518.449 where: short stacking energy: -231.346 Base-Backbone interact. energy: -0.031 local terms energy: -223.563692 where: bonds (distance) C4'-P energy: -36.453 bonds (distance) P-C4' energy: -42.729 flat angles C4'-P-C4' energy: -44.286 flat angles P-C4'-P energy: -32.361 tors. eta vs tors. theta energy: -67.735 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: 4, replica: 4 ===================================== Write number: 417 Temperature: 1.050000 Total energy: -674.666279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.666279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.666279 (E_RNA) where: Base-Base interactions energy: -449.732 where: short stacking energy: -206.696 Base-Backbone interact. energy: -0.381 local terms energy: -224.552981 where: bonds (distance) C4'-P energy: -41.637 bonds (distance) P-C4' energy: -42.342 flat angles C4'-P-C4' energy: -47.743 flat angles P-C4'-P energy: -32.075 tors. eta vs tors. theta energy: -60.756 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: 417 Temperature: 1.100000 Total energy: -646.346030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.346030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.346030 (E_RNA) where: Base-Base interactions energy: -439.320 where: short stacking energy: -169.228 Base-Backbone interact. energy: -0.779 local terms energy: -206.247340 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -46.545 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -27.686 tors. eta vs tors. theta energy: -37.888 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 417 Temperature: 1.150000 Total energy: -619.042334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.042334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.042334 (E_RNA) where: Base-Base interactions energy: -424.435 where: short stacking energy: -166.744 Base-Backbone interact. energy: -1.342 local terms energy: -193.265042 where: bonds (distance) C4'-P energy: -41.986 bonds (distance) P-C4' energy: -40.739 flat angles C4'-P-C4' energy: -44.532 flat angles P-C4'-P energy: -27.615 tors. eta vs tors. theta energy: -38.393 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 417 Temperature: 1.200000 Total energy: -546.186223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.186223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.186223 (E_RNA) where: Base-Base interactions energy: -384.319 where: short stacking energy: -155.614 Base-Backbone interact. energy: 0.864 local terms energy: -162.730943 where: bonds (distance) C4'-P energy: -30.374 bonds (distance) P-C4' energy: -39.841 flat angles C4'-P-C4' energy: -30.302 flat angles P-C4'-P energy: -30.956 tors. eta vs tors. theta energy: -31.257 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: 1 ===================================== Write number: 417 Temperature: 1.250000 Total energy: -450.144778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -450.144778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -450.144778 (E_RNA) where: Base-Base interactions energy: -265.366 where: short stacking energy: -133.327 Base-Backbone interact. energy: -0.694 local terms energy: -184.084826 where: bonds (distance) C4'-P energy: -42.155 bonds (distance) P-C4' energy: -34.433 flat angles C4'-P-C4' energy: -45.079 flat angles P-C4'-P energy: -28.889 tors. eta vs tors. theta energy: -33.529 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: 5 ===================================== Write number: 417 Temperature: 1.300000 Total energy: -208.630286 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.630286 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.630286 (E_RNA) where: Base-Base interactions energy: -56.015 where: short stacking energy: -49.767 Base-Backbone interact. energy: -1.213 local terms energy: -151.401761 where: bonds (distance) C4'-P energy: -41.588 bonds (distance) P-C4' energy: -36.373 flat angles C4'-P-C4' energy: -43.226 flat angles P-C4'-P energy: -23.494 tors. eta vs tors. theta energy: -6.722 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: 7 ===================================== Write number: 417 Temperature: 1.350000 Total energy: -197.989458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.989458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.989458 (E_RNA) where: Base-Base interactions energy: -60.237 where: short stacking energy: -56.844 Base-Backbone interact. energy: 0.175 local terms energy: -137.927651 where: bonds (distance) C4'-P energy: -46.631 bonds (distance) P-C4' energy: -42.101 flat angles C4'-P-C4' energy: -34.288 flat angles P-C4'-P energy: -14.130 tors. eta vs tors. theta energy: -0.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 418 Temperature: 0.900000 Total energy: -756.292057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.292057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.292057 (E_RNA) where: Base-Base interactions energy: -502.244 where: short stacking energy: -232.701 Base-Backbone interact. energy: -0.603 local terms energy: -253.444846 where: bonds (distance) C4'-P energy: -40.480 bonds (distance) P-C4' energy: -47.699 flat angles C4'-P-C4' energy: -54.289 flat angles P-C4'-P energy: -42.002 tors. eta vs tors. theta energy: -68.975 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: 3 ===================================== Write number: 418 Temperature: 0.950000 Total energy: -746.494116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.494116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.494116 (E_RNA) where: Base-Base interactions energy: -512.441 where: short stacking energy: -213.791 Base-Backbone interact. energy: -0.713 local terms energy: -233.340713 where: bonds (distance) C4'-P energy: -42.990 bonds (distance) P-C4' energy: -44.137 flat angles C4'-P-C4' energy: -46.401 flat angles P-C4'-P energy: -41.195 tors. eta vs tors. theta energy: -58.618 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: 3, replica: 8 ===================================== Write number: 418 Temperature: 1.000000 Total energy: -730.822228 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.822228 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.822228 (E_RNA) where: Base-Base interactions energy: -493.968 where: short stacking energy: -225.439 Base-Backbone interact. energy: -0.150 local terms energy: -236.704249 where: bonds (distance) C4'-P energy: -43.235 bonds (distance) P-C4' energy: -43.759 flat angles C4'-P-C4' energy: -58.171 flat angles P-C4'-P energy: -26.690 tors. eta vs tors. theta energy: -64.850 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: 4, replica: 4 ===================================== Write number: 418 Temperature: 1.050000 Total energy: -676.831085 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.831085 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.831085 (E_RNA) where: Base-Base interactions energy: -448.054 where: short stacking energy: -199.185 Base-Backbone interact. energy: -0.298 local terms energy: -228.479162 where: bonds (distance) C4'-P energy: -45.294 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -46.191 flat angles P-C4'-P energy: -35.364 tors. eta vs tors. theta energy: -58.964 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: 10 ===================================== Write number: 418 Temperature: 1.100000 Total energy: -638.419650 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.419650 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.419650 (E_RNA) where: Base-Base interactions energy: -428.652 where: short stacking energy: -185.510 Base-Backbone interact. energy: -0.305 local terms energy: -209.462870 where: bonds (distance) C4'-P energy: -35.008 bonds (distance) P-C4' energy: -40.012 flat angles C4'-P-C4' energy: -45.291 flat angles P-C4'-P energy: -37.941 tors. eta vs tors. theta energy: -51.210 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: 418 Temperature: 1.150000 Total energy: -658.981644 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.981644 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.981644 (E_RNA) where: Base-Base interactions energy: -466.382 where: short stacking energy: -194.982 Base-Backbone interact. energy: -0.210 local terms energy: -192.389187 where: bonds (distance) C4'-P energy: -45.579 bonds (distance) P-C4' energy: -44.425 flat angles C4'-P-C4' energy: -29.949 flat angles P-C4'-P energy: -20.349 tors. eta vs tors. theta energy: -52.087 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: 2 ===================================== Write number: 418 Temperature: 1.200000 Total energy: -547.538932 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -547.538932 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -547.538932 (E_RNA) where: Base-Base interactions energy: -358.679 where: short stacking energy: -146.017 Base-Backbone interact. energy: 0.323 local terms energy: -189.182899 where: bonds (distance) C4'-P energy: -40.455 bonds (distance) P-C4' energy: -46.183 flat angles C4'-P-C4' energy: -47.323 flat angles P-C4'-P energy: -29.140 tors. eta vs tors. theta energy: -26.082 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: 1 ===================================== Write number: 418 Temperature: 1.250000 Total energy: -443.149936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -443.149936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -443.149936 (E_RNA) where: Base-Base interactions energy: -259.253 where: short stacking energy: -125.627 Base-Backbone interact. energy: -0.183 local terms energy: -183.714169 where: bonds (distance) C4'-P energy: -41.908 bonds (distance) P-C4' energy: -49.020 flat angles C4'-P-C4' energy: -36.457 flat angles P-C4'-P energy: -26.713 tors. eta vs tors. theta energy: -29.616 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: 9, replica: 7 ===================================== Write number: 418 Temperature: 1.300000 Total energy: -223.193870 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.193870 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.193870 (E_RNA) where: Base-Base interactions energy: -89.625 where: short stacking energy: -80.443 Base-Backbone interact. energy: -0.312 local terms energy: -133.257021 where: bonds (distance) C4'-P energy: -39.723 bonds (distance) P-C4' energy: -33.262 flat angles C4'-P-C4' energy: -39.285 flat angles P-C4'-P energy: -18.036 tors. eta vs tors. theta energy: -2.951 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: 10, replica: 5 ===================================== Write number: 418 Temperature: 1.350000 Total energy: -199.662944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.662944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.662944 (E_RNA) where: Base-Base interactions energy: -62.585 where: short stacking energy: -55.545 Base-Backbone interact. energy: -0.914 local terms energy: -136.164082 where: bonds (distance) C4'-P energy: -37.859 bonds (distance) P-C4' energy: -42.169 flat angles C4'-P-C4' energy: -33.052 flat angles P-C4'-P energy: -22.030 tors. eta vs tors. theta energy: -1.055 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 419 Temperature: 0.900000 Total energy: -752.582056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.582056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.582056 (E_RNA) where: Base-Base interactions energy: -506.560 where: short stacking energy: -227.850 Base-Backbone interact. energy: -0.113 local terms energy: -245.909286 where: bonds (distance) C4'-P energy: -44.688 bonds (distance) P-C4' energy: -47.101 flat angles C4'-P-C4' energy: -49.240 flat angles P-C4'-P energy: -33.106 tors. eta vs tors. theta energy: -71.775 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 419 Temperature: 0.950000 Total energy: -757.021936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -757.021936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -757.021936 (E_RNA) where: Base-Base interactions energy: -515.838 where: short stacking energy: -213.266 Base-Backbone interact. energy: -2.639 local terms energy: -238.544145 where: bonds (distance) C4'-P energy: -40.081 bonds (distance) P-C4' energy: -45.201 flat angles C4'-P-C4' energy: -50.685 flat angles P-C4'-P energy: -35.949 tors. eta vs tors. theta energy: -66.628 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 419 Temperature: 1.000000 Total energy: -734.341428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.341428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.341428 (E_RNA) where: Base-Base interactions energy: -494.471 where: short stacking energy: -216.987 Base-Backbone interact. energy: -1.126 local terms energy: -238.744901 where: bonds (distance) C4'-P energy: -42.474 bonds (distance) P-C4' energy: -40.143 flat angles C4'-P-C4' energy: -55.866 flat angles P-C4'-P energy: -33.799 tors. eta vs tors. theta energy: -66.462 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: 4, replica: 4 ===================================== Write number: 419 Temperature: 1.050000 Total energy: -681.059619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.059619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.059619 (E_RNA) where: Base-Base interactions energy: -471.286 where: short stacking energy: -195.775 Base-Backbone interact. energy: -0.402 local terms energy: -209.370717 where: bonds (distance) C4'-P energy: -38.028 bonds (distance) P-C4' energy: -43.346 flat angles C4'-P-C4' energy: -49.740 flat angles P-C4'-P energy: -28.597 tors. eta vs tors. theta energy: -49.660 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 419 Temperature: 1.100000 Total energy: -621.752113 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.752113 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.752113 (E_RNA) where: Base-Base interactions energy: -428.302 where: short stacking energy: -191.879 Base-Backbone interact. energy: -1.011 local terms energy: -192.438571 where: bonds (distance) C4'-P energy: -24.362 bonds (distance) P-C4' energy: -40.335 flat angles C4'-P-C4' energy: -43.820 flat angles P-C4'-P energy: -26.199 tors. eta vs tors. theta energy: -57.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 419 Temperature: 1.150000 Total energy: -650.360196 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.360196 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.360196 (E_RNA) where: Base-Base interactions energy: -450.980 where: short stacking energy: -186.243 Base-Backbone interact. energy: -0.443 local terms energy: -198.936493 where: bonds (distance) C4'-P energy: -39.234 bonds (distance) P-C4' energy: -41.783 flat angles C4'-P-C4' energy: -42.183 flat angles P-C4'-P energy: -25.933 tors. eta vs tors. theta energy: -49.805 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 419 Temperature: 1.200000 Total energy: -529.928068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -529.928068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -529.928068 (E_RNA) where: Base-Base interactions energy: -360.948 where: short stacking energy: -148.636 Base-Backbone interact. energy: -0.554 local terms energy: -168.426329 where: bonds (distance) C4'-P energy: -39.876 bonds (distance) P-C4' energy: -43.105 flat angles C4'-P-C4' energy: -35.262 flat angles P-C4'-P energy: -23.576 tors. eta vs tors. theta energy: -26.607 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: 8, replica: 1 ===================================== Write number: 419 Temperature: 1.250000 Total energy: -442.626503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -442.626503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -442.626503 (E_RNA) where: Base-Base interactions energy: -264.101 where: short stacking energy: -128.492 Base-Backbone interact. energy: -0.460 local terms energy: -178.065907 where: bonds (distance) C4'-P energy: -36.027 bonds (distance) P-C4' energy: -34.840 flat angles C4'-P-C4' energy: -34.583 flat angles P-C4'-P energy: -37.652 tors. eta vs tors. theta energy: -34.965 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: 419 Temperature: 1.300000 Total energy: -197.973088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.973088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.973088 (E_RNA) where: Base-Base interactions energy: -58.427 where: short stacking energy: -45.253 Base-Backbone interact. energy: 1.006 local terms energy: -140.553018 where: bonds (distance) C4'-P energy: -37.381 bonds (distance) P-C4' energy: -44.841 flat angles C4'-P-C4' energy: -43.342 flat angles P-C4'-P energy: -22.989 tors. eta vs tors. theta energy: 8.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 419 Temperature: 1.350000 Total energy: -185.375883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -185.375883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -185.375883 (E_RNA) where: Base-Base interactions energy: -59.573 where: short stacking energy: -49.734 Base-Backbone interact. energy: -0.911 local terms energy: -124.892802 where: bonds (distance) C4'-P energy: -27.093 bonds (distance) P-C4' energy: -39.258 flat angles C4'-P-C4' energy: -40.617 flat angles P-C4'-P energy: -18.124 tors. eta vs tors. theta energy: 0.200 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: 1, replica: 6 ===================================== Write number: 420 Temperature: 0.900000 Total energy: -769.212751 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.212751 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.212751 (E_RNA) where: Base-Base interactions energy: -519.261 where: short stacking energy: -233.283 Base-Backbone interact. energy: -0.512 local terms energy: -249.439460 where: bonds (distance) C4'-P energy: -45.941 bonds (distance) P-C4' energy: -45.149 flat angles C4'-P-C4' energy: -50.537 flat angles P-C4'-P energy: -34.149 tors. eta vs tors. theta energy: -73.664 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: 420 Temperature: 0.950000 Total energy: -753.155857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.155857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.155857 (E_RNA) where: Base-Base interactions energy: -515.943 where: short stacking energy: -203.104 Base-Backbone interact. energy: -0.110 local terms energy: -237.103163 where: bonds (distance) C4'-P energy: -44.393 bonds (distance) P-C4' energy: -41.358 flat angles C4'-P-C4' energy: -51.329 flat angles P-C4'-P energy: -31.452 tors. eta vs tors. theta energy: -68.572 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: 3, replica: 8 ===================================== Write number: 420 Temperature: 1.000000 Total energy: -750.201583 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.201583 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.201583 (E_RNA) where: Base-Base interactions energy: -509.106 where: short stacking energy: -233.547 Base-Backbone interact. energy: -0.865 local terms energy: -240.230836 where: bonds (distance) C4'-P energy: -43.769 bonds (distance) P-C4' energy: -43.181 flat angles C4'-P-C4' energy: -51.001 flat angles P-C4'-P energy: -29.632 tors. eta vs tors. theta energy: -72.648 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: 420 Temperature: 1.050000 Total energy: -675.920952 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.920952 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.920952 (E_RNA) where: Base-Base interactions energy: -461.459 where: short stacking energy: -200.407 Base-Backbone interact. energy: -0.722 local terms energy: -213.739994 where: bonds (distance) C4'-P energy: -29.925 bonds (distance) P-C4' energy: -52.263 flat angles C4'-P-C4' energy: -43.902 flat angles P-C4'-P energy: -30.905 tors. eta vs tors. theta energy: -56.745 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 420 Temperature: 1.100000 Total energy: -655.574097 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.574097 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.574097 (E_RNA) where: Base-Base interactions energy: -447.545 where: short stacking energy: -181.972 Base-Backbone interact. energy: 1.405 local terms energy: -209.434217 where: bonds (distance) C4'-P energy: -44.946 bonds (distance) P-C4' energy: -43.646 flat angles C4'-P-C4' energy: -40.095 flat angles P-C4'-P energy: -31.483 tors. eta vs tors. theta energy: -49.265 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: 6, replica: 10 ===================================== Write number: 420 Temperature: 1.150000 Total energy: -649.288704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.288704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.288704 (E_RNA) where: Base-Base interactions energy: -444.883 where: short stacking energy: -187.740 Base-Backbone interact. energy: 0.272 local terms energy: -204.677622 where: bonds (distance) C4'-P energy: -41.399 bonds (distance) P-C4' energy: -45.951 flat angles C4'-P-C4' energy: -45.165 flat angles P-C4'-P energy: -24.352 tors. eta vs tors. theta energy: -47.810 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: 7, replica: 2 ===================================== Write number: 420 Temperature: 1.200000 Total energy: -534.999427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -534.999427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -534.999427 (E_RNA) where: Base-Base interactions energy: -355.618 where: short stacking energy: -148.820 Base-Backbone interact. energy: -1.990 local terms energy: -177.391576 where: bonds (distance) C4'-P energy: -43.493 bonds (distance) P-C4' energy: -39.967 flat angles C4'-P-C4' energy: -39.920 flat angles P-C4'-P energy: -26.541 tors. eta vs tors. theta energy: -27.471 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 420 Temperature: 1.250000 Total energy: -426.210268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -426.210268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -426.210268 (E_RNA) where: Base-Base interactions energy: -263.130 where: short stacking energy: -115.276 Base-Backbone interact. energy: -0.898 local terms energy: -162.182333 where: bonds (distance) C4'-P energy: -42.409 bonds (distance) P-C4' energy: -32.563 flat angles C4'-P-C4' energy: -39.331 flat angles P-C4'-P energy: -25.308 tors. eta vs tors. theta energy: -22.571 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: 9, replica: 5 ===================================== Write number: 420 Temperature: 1.300000 Total energy: -214.090012 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.090012 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.090012 (E_RNA) where: Base-Base interactions energy: -79.739 where: short stacking energy: -65.878 Base-Backbone interact. energy: -0.671 local terms energy: -133.680165 where: bonds (distance) C4'-P energy: -30.475 bonds (distance) P-C4' energy: -37.481 flat angles C4'-P-C4' energy: -32.575 flat angles P-C4'-P energy: -31.421 tors. eta vs tors. theta energy: -1.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 420 Temperature: 1.350000 Total energy: -193.220844 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.220844 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.220844 (E_RNA) where: Base-Base interactions energy: -55.053 where: short stacking energy: -44.912 Base-Backbone interact. energy: -0.981 local terms energy: -137.187227 where: bonds (distance) C4'-P energy: -44.046 bonds (distance) P-C4' energy: -43.410 flat angles C4'-P-C4' energy: -31.369 flat angles P-C4'-P energy: -18.274 tors. eta vs tors. theta energy: -0.089 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: 421 Temperature: 0.900000 Total energy: -759.949471 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.949471 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.949471 (E_RNA) where: Base-Base interactions energy: -507.315 where: short stacking energy: -225.280 Base-Backbone interact. energy: -0.817 local terms energy: -251.816940 where: bonds (distance) C4'-P energy: -45.881 bonds (distance) P-C4' energy: -50.642 flat angles C4'-P-C4' energy: -50.993 flat angles P-C4'-P energy: -32.607 tors. eta vs tors. theta energy: -71.694 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: 8 ===================================== Write number: 421 Temperature: 0.950000 Total energy: -749.506270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.506270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.506270 (E_RNA) where: Base-Base interactions energy: -502.195 where: short stacking energy: -217.240 Base-Backbone interact. energy: -0.761 local terms energy: -246.550168 where: bonds (distance) C4'-P energy: -39.606 bonds (distance) P-C4' energy: -50.748 flat angles C4'-P-C4' energy: -51.014 flat angles P-C4'-P energy: -37.411 tors. eta vs tors. theta energy: -67.771 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: 421 Temperature: 1.000000 Total energy: -730.001126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.001126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.001126 (E_RNA) where: Base-Base interactions energy: -500.734 where: short stacking energy: -220.228 Base-Backbone interact. energy: -0.665 local terms energy: -228.602489 where: bonds (distance) C4'-P energy: -47.115 bonds (distance) P-C4' energy: -39.637 flat angles C4'-P-C4' energy: -43.167 flat angles P-C4'-P energy: -35.910 tors. eta vs tors. theta energy: -62.774 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: 9 ===================================== Write number: 421 Temperature: 1.050000 Total energy: -665.670274 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.670274 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.670274 (E_RNA) where: Base-Base interactions energy: -465.473 where: short stacking energy: -191.801 Base-Backbone interact. energy: -0.191 local terms energy: -200.005737 where: bonds (distance) C4'-P energy: -39.767 bonds (distance) P-C4' energy: -38.018 flat angles C4'-P-C4' energy: -42.481 flat angles P-C4'-P energy: -33.689 tors. eta vs tors. theta energy: -46.051 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: 5, replica: 4 ===================================== Write number: 421 Temperature: 1.100000 Total energy: -662.654927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.654927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.654927 (E_RNA) where: Base-Base interactions energy: -441.255 where: short stacking energy: -187.825 Base-Backbone interact. energy: -1.048 local terms energy: -220.352338 where: bonds (distance) C4'-P energy: -45.822 bonds (distance) P-C4' energy: -39.953 flat angles C4'-P-C4' energy: -44.077 flat angles P-C4'-P energy: -35.133 tors. eta vs tors. theta energy: -55.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 421 Temperature: 1.150000 Total energy: -653.081743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.081743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.081743 (E_RNA) where: Base-Base interactions energy: -436.316 where: short stacking energy: -170.562 Base-Backbone interact. energy: -1.995 local terms energy: -214.770210 where: bonds (distance) C4'-P energy: -49.194 bonds (distance) P-C4' energy: -43.973 flat angles C4'-P-C4' energy: -47.213 flat angles P-C4'-P energy: -26.929 tors. eta vs tors. theta energy: -47.461 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: 7, replica: 2 ===================================== Write number: 421 Temperature: 1.200000 Total energy: -531.461875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.461875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.461875 (E_RNA) where: Base-Base interactions energy: -358.217 where: short stacking energy: -145.976 Base-Backbone interact. energy: -0.231 local terms energy: -173.014497 where: bonds (distance) C4'-P energy: -35.313 bonds (distance) P-C4' energy: -50.606 flat angles C4'-P-C4' energy: -27.103 flat angles P-C4'-P energy: -24.778 tors. eta vs tors. theta energy: -35.214 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: 8, replica: 1 ===================================== Write number: 421 Temperature: 1.250000 Total energy: -414.471941 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -414.471941 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -414.471941 (E_RNA) where: Base-Base interactions energy: -276.372 where: short stacking energy: -131.322 Base-Backbone interact. energy: -1.455 local terms energy: -136.645399 where: bonds (distance) C4'-P energy: -20.527 bonds (distance) P-C4' energy: -43.447 flat angles C4'-P-C4' energy: -23.200 flat angles P-C4'-P energy: -17.700 tors. eta vs tors. theta energy: -31.772 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 421 Temperature: 1.300000 Total energy: -222.781482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.781482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.781482 (E_RNA) where: Base-Base interactions energy: -90.688 where: short stacking energy: -75.222 Base-Backbone interact. energy: -0.375 local terms energy: -131.718792 where: bonds (distance) C4'-P energy: -36.602 bonds (distance) P-C4' energy: -40.574 flat angles C4'-P-C4' energy: -34.489 flat angles P-C4'-P energy: -24.935 tors. eta vs tors. theta energy: 4.881 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: 421 Temperature: 1.350000 Total energy: -195.064057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.064057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.064057 (E_RNA) where: Base-Base interactions energy: -80.268 where: short stacking energy: -53.882 Base-Backbone interact. energy: 0.950 local terms energy: -115.745398 where: bonds (distance) C4'-P energy: -34.252 bonds (distance) P-C4' energy: -45.732 flat angles C4'-P-C4' energy: -34.475 flat angles P-C4'-P energy: -9.020 tors. eta vs tors. theta energy: 7.734 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 422 Temperature: 0.900000 Total energy: -770.473895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.473895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.473895 (E_RNA) where: Base-Base interactions energy: -515.768 where: short stacking energy: -233.396 Base-Backbone interact. energy: -1.663 local terms energy: -253.043015 where: bonds (distance) C4'-P energy: -47.769 bonds (distance) P-C4' energy: -45.298 flat angles C4'-P-C4' energy: -52.188 flat angles P-C4'-P energy: -36.293 tors. eta vs tors. theta energy: -71.496 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: 2, replica: 6 ===================================== Write number: 422 Temperature: 0.950000 Total energy: -719.565356 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.565356 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.565356 (E_RNA) where: Base-Base interactions energy: -482.231 where: short stacking energy: -215.403 Base-Backbone interact. energy: -0.406 local terms energy: -236.928092 where: bonds (distance) C4'-P energy: -46.912 bonds (distance) P-C4' energy: -39.183 flat angles C4'-P-C4' energy: -46.955 flat angles P-C4'-P energy: -36.318 tors. eta vs tors. theta energy: -67.559 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: 422 Temperature: 1.000000 Total energy: -711.145268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.145268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.145268 (E_RNA) where: Base-Base interactions energy: -487.432 where: short stacking energy: -215.429 Base-Backbone interact. energy: 0.331 local terms energy: -224.044443 where: bonds (distance) C4'-P energy: -40.246 bonds (distance) P-C4' energy: -37.934 flat angles C4'-P-C4' energy: -45.319 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -64.489 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: 9 ===================================== Write number: 422 Temperature: 1.050000 Total energy: -665.766655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.766655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.766655 (E_RNA) where: Base-Base interactions energy: -442.623 where: short stacking energy: -185.308 Base-Backbone interact. energy: -1.501 local terms energy: -221.643186 where: bonds (distance) C4'-P energy: -42.752 bonds (distance) P-C4' energy: -47.396 flat angles C4'-P-C4' energy: -47.433 flat angles P-C4'-P energy: -32.657 tors. eta vs tors. theta energy: -51.405 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: 4 ===================================== Write number: 422 Temperature: 1.100000 Total energy: -652.877976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.877976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.877976 (E_RNA) where: Base-Base interactions energy: -434.090 where: short stacking energy: -179.639 Base-Backbone interact. energy: 0.462 local terms energy: -219.250144 where: bonds (distance) C4'-P energy: -45.601 bonds (distance) P-C4' energy: -40.361 flat angles C4'-P-C4' energy: -44.158 flat angles P-C4'-P energy: -30.730 tors. eta vs tors. theta energy: -58.399 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 422 Temperature: 1.150000 Total energy: -636.133317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.133317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.133317 (E_RNA) where: Base-Base interactions energy: -426.105 where: short stacking energy: -177.895 Base-Backbone interact. energy: -1.642 local terms energy: -208.386326 where: bonds (distance) C4'-P energy: -40.124 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -46.855 flat angles P-C4'-P energy: -27.952 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: 2 ===================================== Write number: 422 Temperature: 1.200000 Total energy: -557.247111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -557.247111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -557.247111 (E_RNA) where: Base-Base interactions energy: -387.417 where: short stacking energy: -174.742 Base-Backbone interact. energy: -1.295 local terms energy: -168.534847 where: bonds (distance) C4'-P energy: -28.911 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -43.227 flat angles P-C4'-P energy: -17.707 tors. eta vs tors. theta energy: -36.319 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: 8, replica: 1 ===================================== Write number: 422 Temperature: 1.250000 Total energy: -418.750452 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -418.750452 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -418.750452 (E_RNA) where: Base-Base interactions energy: -268.919 where: short stacking energy: -128.272 Base-Backbone interact. energy: -0.167 local terms energy: -149.664743 where: bonds (distance) C4'-P energy: -35.098 bonds (distance) P-C4' energy: -41.265 flat angles C4'-P-C4' energy: -39.470 flat angles P-C4'-P energy: -12.745 tors. eta vs tors. theta energy: -21.086 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 422 Temperature: 1.300000 Total energy: -239.871137 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -239.871137 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -239.871137 (E_RNA) where: Base-Base interactions energy: -96.525 where: short stacking energy: -80.059 Base-Backbone interact. energy: -0.798 local terms energy: -142.548475 where: bonds (distance) C4'-P energy: -33.205 bonds (distance) P-C4' energy: -38.792 flat angles C4'-P-C4' energy: -37.576 flat angles P-C4'-P energy: -26.812 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: 10, replica: 5 ===================================== Write number: 422 Temperature: 1.350000 Total energy: -201.252082 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.252082 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.252082 (E_RNA) where: Base-Base interactions energy: -93.763 where: short stacking energy: -72.155 Base-Backbone interact. energy: 1.993 local terms energy: -109.481995 where: bonds (distance) C4'-P energy: -26.386 bonds (distance) P-C4' energy: -40.613 flat angles C4'-P-C4' energy: -25.947 flat angles P-C4'-P energy: -17.265 tors. eta vs tors. theta energy: 0.728 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: 1, replica: 8 ===================================== Write number: 423 Temperature: 0.900000 Total energy: -766.016185 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.016185 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.016185 (E_RNA) where: Base-Base interactions energy: -512.623 where: short stacking energy: -224.055 Base-Backbone interact. energy: -1.033 local terms energy: -252.359443 where: bonds (distance) C4'-P energy: -49.045 bonds (distance) P-C4' energy: -48.674 flat angles C4'-P-C4' energy: -49.483 flat angles P-C4'-P energy: -41.835 tors. eta vs tors. theta energy: -63.322 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: 6 ===================================== Write number: 423 Temperature: 0.950000 Total energy: -736.819025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.819025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.819025 (E_RNA) where: Base-Base interactions energy: -489.650 where: short stacking energy: -235.529 Base-Backbone interact. energy: -0.729 local terms energy: -246.440040 where: bonds (distance) C4'-P energy: -48.466 bonds (distance) P-C4' energy: -43.854 flat angles C4'-P-C4' energy: -53.137 flat angles P-C4'-P energy: -27.263 tors. eta vs tors. theta energy: -73.720 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 423 Temperature: 1.000000 Total energy: -737.974722 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.974722 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.974722 (E_RNA) where: Base-Base interactions energy: -513.705 where: short stacking energy: -206.968 Base-Backbone interact. energy: -2.443 local terms energy: -221.826150 where: bonds (distance) C4'-P energy: -40.482 bonds (distance) P-C4' energy: -40.225 flat angles C4'-P-C4' energy: -44.729 flat angles P-C4'-P energy: -35.085 tors. eta vs tors. theta energy: -61.305 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: 9 ===================================== Write number: 423 Temperature: 1.050000 Total energy: -703.893111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.893111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.893111 (E_RNA) where: Base-Base interactions energy: -481.725 where: short stacking energy: -219.421 Base-Backbone interact. energy: -0.736 local terms energy: -221.432114 where: bonds (distance) C4'-P energy: -42.973 bonds (distance) P-C4' energy: -43.509 flat angles C4'-P-C4' energy: -49.656 flat angles P-C4'-P energy: -24.716 tors. eta vs tors. theta energy: -60.578 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 423 Temperature: 1.100000 Total energy: -662.510276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.510276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.510276 (E_RNA) where: Base-Base interactions energy: -453.083 where: short stacking energy: -177.929 Base-Backbone interact. energy: -0.107 local terms energy: -209.320114 where: bonds (distance) C4'-P energy: -38.121 bonds (distance) P-C4' energy: -45.128 flat angles C4'-P-C4' energy: -48.213 flat angles P-C4'-P energy: -26.946 tors. eta vs tors. theta energy: -50.912 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: 10 ===================================== Write number: 423 Temperature: 1.150000 Total energy: -627.308687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -627.308687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -627.308687 (E_RNA) where: Base-Base interactions energy: -441.416 where: short stacking energy: -174.458 Base-Backbone interact. energy: 0.977 local terms energy: -186.869449 where: bonds (distance) C4'-P energy: -31.007 bonds (distance) P-C4' energy: -43.389 flat angles C4'-P-C4' energy: -38.142 flat angles P-C4'-P energy: -24.416 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: 7, replica: 2 ===================================== Write number: 423 Temperature: 1.200000 Total energy: -566.645253 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -566.645253 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -566.645253 (E_RNA) where: Base-Base interactions energy: -383.198 where: short stacking energy: -156.121 Base-Backbone interact. energy: -1.024 local terms energy: -182.422954 where: bonds (distance) C4'-P energy: -35.799 bonds (distance) P-C4' energy: -42.533 flat angles C4'-P-C4' energy: -45.052 flat angles P-C4'-P energy: -23.535 tors. eta vs tors. theta energy: -35.504 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 423 Temperature: 1.250000 Total energy: -439.471922 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.471922 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.471922 (E_RNA) where: Base-Base interactions energy: -261.364 where: short stacking energy: -144.294 Base-Backbone interact. energy: 0.253 local terms energy: -178.360747 where: bonds (distance) C4'-P energy: -43.421 bonds (distance) P-C4' energy: -41.217 flat angles C4'-P-C4' energy: -39.292 flat angles P-C4'-P energy: -25.566 tors. eta vs tors. theta energy: -28.865 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: 9, replica: 7 ===================================== Write number: 423 Temperature: 1.300000 Total energy: -258.638110 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.638110 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.638110 (E_RNA) where: Base-Base interactions energy: -138.966 where: short stacking energy: -93.452 Base-Backbone interact. energy: -1.126 local terms energy: -118.546068 where: bonds (distance) C4'-P energy: -36.711 bonds (distance) P-C4' energy: -32.281 flat angles C4'-P-C4' energy: -19.740 flat angles P-C4'-P energy: -29.530 tors. eta vs tors. theta energy: -0.284 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: 423 Temperature: 1.350000 Total energy: -212.407201 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.407201 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.407201 (E_RNA) where: Base-Base interactions energy: -68.065 where: short stacking energy: -63.213 Base-Backbone interact. energy: -0.043 local terms energy: -144.299724 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -45.552 flat angles C4'-P-C4' energy: -35.380 flat angles P-C4'-P energy: -24.262 tors. eta vs tors. theta energy: -0.941 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: 1, replica: 8 ===================================== Write number: 424 Temperature: 0.900000 Total energy: -785.299667 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.299667 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.299667 (E_RNA) where: Base-Base interactions energy: -538.166 where: short stacking energy: -224.897 Base-Backbone interact. energy: -0.931 local terms energy: -246.202777 where: bonds (distance) C4'-P energy: -49.000 bonds (distance) P-C4' energy: -48.585 flat angles C4'-P-C4' energy: -45.681 flat angles P-C4'-P energy: -34.896 tors. eta vs tors. theta energy: -68.042 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: 2, replica: 6 ===================================== Write number: 424 Temperature: 0.950000 Total energy: -729.392383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.392383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.392383 (E_RNA) where: Base-Base interactions energy: -479.007 where: short stacking energy: -228.225 Base-Backbone interact. energy: -0.164 local terms energy: -250.220914 where: bonds (distance) C4'-P energy: -46.093 bonds (distance) P-C4' energy: -45.198 flat angles C4'-P-C4' energy: -56.292 flat angles P-C4'-P energy: -32.943 tors. eta vs tors. theta energy: -69.695 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: 3, replica: 9 ===================================== Write number: 424 Temperature: 1.000000 Total energy: -727.221855 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.221855 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.221855 (E_RNA) where: Base-Base interactions energy: -494.054 where: short stacking energy: -199.977 Base-Backbone interact. energy: -1.287 local terms energy: -231.881459 where: bonds (distance) C4'-P energy: -48.378 bonds (distance) P-C4' energy: -45.925 flat angles C4'-P-C4' energy: -41.972 flat angles P-C4'-P energy: -32.323 tors. eta vs tors. theta energy: -63.283 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: 4, replica: 3 ===================================== Write number: 424 Temperature: 1.050000 Total energy: -715.687568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.687568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.687568 (E_RNA) where: Base-Base interactions energy: -493.464 where: short stacking energy: -208.534 Base-Backbone interact. energy: 2.369 local terms energy: -224.592338 where: bonds (distance) C4'-P energy: -41.406 bonds (distance) P-C4' energy: -37.585 flat angles C4'-P-C4' energy: -51.861 flat angles P-C4'-P energy: -31.216 tors. eta vs tors. theta energy: -62.524 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: 5, replica: 4 ===================================== Write number: 424 Temperature: 1.100000 Total energy: -649.789921 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.789921 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.789921 (E_RNA) where: Base-Base interactions energy: -447.496 where: short stacking energy: -178.532 Base-Backbone interact. energy: -1.468 local terms energy: -200.825740 where: bonds (distance) C4'-P energy: -48.283 bonds (distance) P-C4' energy: -44.011 flat angles C4'-P-C4' energy: -37.665 flat angles P-C4'-P energy: -25.370 tors. eta vs tors. theta energy: -45.497 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: 10 ===================================== Write number: 424 Temperature: 1.150000 Total energy: -637.147848 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.147848 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.147848 (E_RNA) where: Base-Base interactions energy: -436.877 where: short stacking energy: -180.663 Base-Backbone interact. energy: -0.170 local terms energy: -200.100851 where: bonds (distance) C4'-P energy: -35.091 bonds (distance) P-C4' energy: -49.188 flat angles C4'-P-C4' energy: -39.722 flat angles P-C4'-P energy: -23.141 tors. eta vs tors. theta energy: -52.959 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: 2 ===================================== Write number: 424 Temperature: 1.200000 Total energy: -584.453672 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -584.453672 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -584.453672 (E_RNA) where: Base-Base interactions energy: -397.551 where: short stacking energy: -150.647 Base-Backbone interact. energy: -1.251 local terms energy: -185.651536 where: bonds (distance) C4'-P energy: -39.017 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -46.505 flat angles P-C4'-P energy: -28.207 tors. eta vs tors. theta energy: -31.583 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: 1 ===================================== Write number: 424 Temperature: 1.250000 Total energy: -457.089979 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -457.089979 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -457.089979 (E_RNA) where: Base-Base interactions energy: -281.107 where: short stacking energy: -143.408 Base-Backbone interact. energy: -0.036 local terms energy: -175.946816 where: bonds (distance) C4'-P energy: -37.041 bonds (distance) P-C4' energy: -41.752 flat angles C4'-P-C4' energy: -41.717 flat angles P-C4'-P energy: -19.742 tors. eta vs tors. theta energy: -35.695 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: 5 ===================================== Write number: 424 Temperature: 1.300000 Total energy: -236.226880 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.226880 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.226880 (E_RNA) where: Base-Base interactions energy: -88.772 where: short stacking energy: -61.228 Base-Backbone interact. energy: 0.628 local terms energy: -148.082829 where: bonds (distance) C4'-P energy: -35.778 bonds (distance) P-C4' energy: -42.743 flat angles C4'-P-C4' energy: -37.453 flat angles P-C4'-P energy: -32.668 tors. eta vs tors. theta energy: 0.560 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: 7 ===================================== Write number: 424 Temperature: 1.350000 Total energy: -211.474067 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -211.474067 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -211.474067 (E_RNA) where: Base-Base interactions energy: -73.331 where: short stacking energy: -72.540 Base-Backbone interact. energy: 1.304 local terms energy: -139.447051 where: bonds (distance) C4'-P energy: -35.613 bonds (distance) P-C4' energy: -32.830 flat angles C4'-P-C4' energy: -39.809 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -3.151 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: 1, replica: 8 ===================================== Write number: 425 Temperature: 0.900000 Total energy: -780.267613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.267613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.267613 (E_RNA) where: Base-Base interactions energy: -520.619 where: short stacking energy: -244.750 Base-Backbone interact. energy: -0.105 local terms energy: -259.543809 where: bonds (distance) C4'-P energy: -44.863 bonds (distance) P-C4' energy: -46.586 flat angles C4'-P-C4' energy: -52.546 flat angles P-C4'-P energy: -41.260 tors. eta vs tors. theta energy: -74.290 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: 2, replica: 9 ===================================== Write number: 425 Temperature: 0.950000 Total energy: -722.349828 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.349828 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.349828 (E_RNA) where: Base-Base interactions energy: -494.341 where: short stacking energy: -213.250 Base-Backbone interact. energy: -1.551 local terms energy: -226.457311 where: bonds (distance) C4'-P energy: -40.984 bonds (distance) P-C4' energy: -46.188 flat angles C4'-P-C4' energy: -46.987 flat angles P-C4'-P energy: -36.662 tors. eta vs tors. theta energy: -55.636 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 6 ===================================== Write number: 425 Temperature: 1.000000 Total energy: -718.796166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.796166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.796166 (E_RNA) where: Base-Base interactions energy: -479.568 where: short stacking energy: -218.571 Base-Backbone interact. energy: -0.588 local terms energy: -238.640065 where: bonds (distance) C4'-P energy: -34.051 bonds (distance) P-C4' energy: -46.163 flat angles C4'-P-C4' energy: -56.448 flat angles P-C4'-P energy: -32.455 tors. eta vs tors. theta energy: -69.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 425 Temperature: 1.050000 Total energy: -713.912099 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -713.912099 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -713.912099 (E_RNA) where: Base-Base interactions energy: -480.952 where: short stacking energy: -210.492 Base-Backbone interact. energy: -1.615 local terms energy: -231.344777 where: bonds (distance) C4'-P energy: -47.298 bonds (distance) P-C4' energy: -51.742 flat angles C4'-P-C4' energy: -40.860 flat angles P-C4'-P energy: -28.436 tors. eta vs tors. theta energy: -63.009 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: 425 Temperature: 1.100000 Total energy: -663.874233 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.874233 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.874233 (E_RNA) where: Base-Base interactions energy: -432.990 where: short stacking energy: -199.487 Base-Backbone interact. energy: 1.613 local terms energy: -232.497425 where: bonds (distance) C4'-P energy: -38.122 bonds (distance) P-C4' energy: -51.812 flat angles C4'-P-C4' energy: -46.423 flat angles P-C4'-P energy: -31.872 tors. eta vs tors. theta energy: -64.268 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: 10 ===================================== Write number: 425 Temperature: 1.150000 Total energy: -639.671859 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.671859 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.671859 (E_RNA) where: Base-Base interactions energy: -431.185 where: short stacking energy: -172.865 Base-Backbone interact. energy: -0.291 local terms energy: -208.195742 where: bonds (distance) C4'-P energy: -35.783 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -54.772 flat angles P-C4'-P energy: -28.705 tors. eta vs tors. theta energy: -48.060 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: 2 ===================================== Write number: 425 Temperature: 1.200000 Total energy: -568.707376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -568.707376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -568.707376 (E_RNA) where: Base-Base interactions energy: -388.174 where: short stacking energy: -170.470 Base-Backbone interact. energy: 1.381 local terms energy: -181.914347 where: bonds (distance) C4'-P energy: -37.527 bonds (distance) P-C4' energy: -35.857 flat angles C4'-P-C4' energy: -44.365 flat angles P-C4'-P energy: -24.293 tors. eta vs tors. theta energy: -39.872 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 425 Temperature: 1.250000 Total energy: -452.736018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -452.736018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -452.736018 (E_RNA) where: Base-Base interactions energy: -287.628 where: short stacking energy: -146.668 Base-Backbone interact. energy: -1.026 local terms energy: -164.082142 where: bonds (distance) C4'-P energy: -34.099 bonds (distance) P-C4' energy: -41.803 flat angles C4'-P-C4' energy: -30.234 flat angles P-C4'-P energy: -24.698 tors. eta vs tors. theta energy: -33.248 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: 425 Temperature: 1.300000 Total energy: -209.822416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.822416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.822416 (E_RNA) where: Base-Base interactions energy: -78.714 where: short stacking energy: -59.415 Base-Backbone interact. energy: -1.122 local terms energy: -129.986125 where: bonds (distance) C4'-P energy: -37.945 bonds (distance) P-C4' energy: -45.843 flat angles C4'-P-C4' energy: -26.648 flat angles P-C4'-P energy: -22.570 tors. eta vs tors. theta energy: 3.020 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: 7 ===================================== Write number: 425 Temperature: 1.350000 Total energy: -215.839457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.839457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.839457 (E_RNA) where: Base-Base interactions energy: -67.864 where: short stacking energy: -51.428 Base-Backbone interact. energy: -0.656 local terms energy: -147.319425 where: bonds (distance) C4'-P energy: -37.095 bonds (distance) P-C4' energy: -38.438 flat angles C4'-P-C4' energy: -36.933 flat angles P-C4'-P energy: -35.345 tors. eta vs tors. theta energy: 0.491 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: 8 ===================================== Write number: 426 Temperature: 0.900000 Total energy: -765.781248 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.781248 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.781248 (E_RNA) where: Base-Base interactions energy: -523.361 where: short stacking energy: -229.445 Base-Backbone interact. energy: -0.479 local terms energy: -241.941084 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -45.812 flat angles C4'-P-C4' energy: -49.561 flat angles P-C4'-P energy: -29.321 tors. eta vs tors. theta energy: -71.176 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 426 Temperature: 0.950000 Total energy: -761.246562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.246562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.246562 (E_RNA) where: Base-Base interactions energy: -517.295 where: short stacking energy: -208.071 Base-Backbone interact. energy: -1.405 local terms energy: -242.546670 where: bonds (distance) C4'-P energy: -40.241 bonds (distance) P-C4' energy: -50.895 flat angles C4'-P-C4' energy: -52.164 flat angles P-C4'-P energy: -38.259 tors. eta vs tors. theta energy: -60.987 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: 426 Temperature: 1.000000 Total energy: -732.286686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.286686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.286686 (E_RNA) where: Base-Base interactions energy: -508.847 where: short stacking energy: -211.825 Base-Backbone interact. energy: -1.586 local terms energy: -221.854246 where: bonds (distance) C4'-P energy: -42.543 bonds (distance) P-C4' energy: -43.635 flat angles C4'-P-C4' energy: -47.786 flat angles P-C4'-P energy: -25.337 tors. eta vs tors. theta energy: -62.553 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: 4, replica: 6 ===================================== Write number: 426 Temperature: 1.050000 Total energy: -718.188839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.188839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.188839 (E_RNA) where: Base-Base interactions energy: -480.074 where: short stacking energy: -221.120 Base-Backbone interact. energy: -0.630 local terms energy: -237.484059 where: bonds (distance) C4'-P energy: -41.338 bonds (distance) P-C4' energy: -45.909 flat angles C4'-P-C4' energy: -48.924 flat angles P-C4'-P energy: -28.346 tors. eta vs tors. theta energy: -72.968 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: 5, replica: 4 ===================================== Write number: 426 Temperature: 1.100000 Total energy: -651.352525 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.352525 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.352525 (E_RNA) where: Base-Base interactions energy: -438.279 where: short stacking energy: -202.752 Base-Backbone interact. energy: -0.644 local terms energy: -212.429913 where: bonds (distance) C4'-P energy: -35.696 bonds (distance) P-C4' energy: -41.994 flat angles C4'-P-C4' energy: -51.269 flat angles P-C4'-P energy: -33.134 tors. eta vs tors. theta energy: -50.338 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 426 Temperature: 1.150000 Total energy: -617.504293 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.504293 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.504293 (E_RNA) where: Base-Base interactions energy: -405.459 where: short stacking energy: -179.148 Base-Backbone interact. energy: -0.702 local terms energy: -211.343310 where: bonds (distance) C4'-P energy: -40.088 bonds (distance) P-C4' energy: -48.115 flat angles C4'-P-C4' energy: -42.468 flat angles P-C4'-P energy: -31.012 tors. eta vs tors. theta energy: -49.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 426 Temperature: 1.200000 Total energy: -589.018128 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.018128 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.018128 (E_RNA) where: Base-Base interactions energy: -405.599 where: short stacking energy: -158.445 Base-Backbone interact. energy: -0.721 local terms energy: -182.698118 where: bonds (distance) C4'-P energy: -40.969 bonds (distance) P-C4' energy: -34.993 flat angles C4'-P-C4' energy: -47.109 flat angles P-C4'-P energy: -24.848 tors. eta vs tors. theta energy: -34.780 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: 8, replica: 1 ===================================== Write number: 426 Temperature: 1.250000 Total energy: -417.570430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -417.570430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -417.570430 (E_RNA) where: Base-Base interactions energy: -248.310 where: short stacking energy: -130.305 Base-Backbone interact. energy: -0.293 local terms energy: -168.967200 where: bonds (distance) C4'-P energy: -37.254 bonds (distance) P-C4' energy: -32.828 flat angles C4'-P-C4' energy: -40.502 flat angles P-C4'-P energy: -32.369 tors. eta vs tors. theta energy: -26.014 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: 9, replica: 7 ===================================== Write number: 426 Temperature: 1.300000 Total energy: -224.845479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.845479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.845479 (E_RNA) where: Base-Base interactions energy: -71.734 where: short stacking energy: -54.770 Base-Backbone interact. energy: -0.505 local terms energy: -152.606097 where: bonds (distance) C4'-P energy: -44.970 bonds (distance) P-C4' energy: -35.398 flat angles C4'-P-C4' energy: -34.384 flat angles P-C4'-P energy: -26.218 tors. eta vs tors. theta energy: -11.636 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: 5 ===================================== Write number: 426 Temperature: 1.350000 Total energy: -224.283894 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.283894 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.283894 (E_RNA) where: Base-Base interactions energy: -91.701 where: short stacking energy: -83.614 Base-Backbone interact. energy: -2.057 local terms energy: -130.525222 where: bonds (distance) C4'-P energy: -42.200 bonds (distance) P-C4' energy: -35.014 flat angles C4'-P-C4' energy: -31.240 flat angles P-C4'-P energy: -14.053 tors. eta vs tors. theta energy: -8.017 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: 8 ===================================== Write number: 427 Temperature: 0.900000 Total energy: -769.653449 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.653449 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.653449 (E_RNA) where: Base-Base interactions energy: -522.884 where: short stacking energy: -225.983 Base-Backbone interact. energy: -1.226 local terms energy: -245.543401 where: bonds (distance) C4'-P energy: -42.578 bonds (distance) P-C4' energy: -43.121 flat angles C4'-P-C4' energy: -50.100 flat angles P-C4'-P energy: -35.386 tors. eta vs tors. theta energy: -74.358 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: 2, replica: 9 ===================================== Write number: 427 Temperature: 0.950000 Total energy: -732.135920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.135920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.135920 (E_RNA) where: Base-Base interactions energy: -498.769 where: short stacking energy: -208.952 Base-Backbone interact. energy: 0.374 local terms energy: -233.740218 where: bonds (distance) C4'-P energy: -41.985 bonds (distance) P-C4' energy: -37.360 flat angles C4'-P-C4' energy: -55.246 flat angles P-C4'-P energy: -33.514 tors. eta vs tors. theta energy: -65.635 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 427 Temperature: 1.000000 Total energy: -732.381562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.381562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.381562 (E_RNA) where: Base-Base interactions energy: -488.482 where: short stacking energy: -218.190 Base-Backbone interact. energy: -2.234 local terms energy: -241.665695 where: bonds (distance) C4'-P energy: -36.320 bonds (distance) P-C4' energy: -49.312 flat angles C4'-P-C4' energy: -50.590 flat angles P-C4'-P energy: -36.746 tors. eta vs tors. theta energy: -68.698 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: 6 ===================================== Write number: 427 Temperature: 1.050000 Total energy: -714.222519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.222519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.222519 (E_RNA) where: Base-Base interactions energy: -482.936 where: short stacking energy: -212.267 Base-Backbone interact. energy: -1.019 local terms energy: -230.268067 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -46.064 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -66.508 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 427 Temperature: 1.100000 Total energy: -648.477679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.477679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.477679 (E_RNA) where: Base-Base interactions energy: -448.083 where: short stacking energy: -192.241 Base-Backbone interact. energy: 3.120 local terms energy: -203.515460 where: bonds (distance) C4'-P energy: -35.561 bonds (distance) P-C4' energy: -47.053 flat angles C4'-P-C4' energy: -41.185 flat angles P-C4'-P energy: -29.925 tors. eta vs tors. theta energy: -49.792 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 427 Temperature: 1.150000 Total energy: -619.876678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.876678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.876678 (E_RNA) where: Base-Base interactions energy: -416.388 where: short stacking energy: -186.686 Base-Backbone interact. energy: -0.515 local terms energy: -202.974247 where: bonds (distance) C4'-P energy: -31.524 bonds (distance) P-C4' energy: -47.506 flat angles C4'-P-C4' energy: -45.893 flat angles P-C4'-P energy: -24.357 tors. eta vs tors. theta energy: -53.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 427 Temperature: 1.200000 Total energy: -582.248209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -582.248209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -582.248209 (E_RNA) where: Base-Base interactions energy: -382.101 where: short stacking energy: -157.927 Base-Backbone interact. energy: -0.723 local terms energy: -199.424287 where: bonds (distance) C4'-P energy: -42.715 bonds (distance) P-C4' energy: -35.780 flat angles C4'-P-C4' energy: -46.666 flat angles P-C4'-P energy: -29.784 tors. eta vs tors. theta energy: -44.479 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: 8, replica: 1 ===================================== Write number: 427 Temperature: 1.250000 Total energy: -372.707187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -372.707187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -372.707187 (E_RNA) where: Base-Base interactions energy: -222.619 where: short stacking energy: -119.360 Base-Backbone interact. energy: 1.006 local terms energy: -151.094442 where: bonds (distance) C4'-P energy: -36.036 bonds (distance) P-C4' energy: -38.964 flat angles C4'-P-C4' energy: -33.305 flat angles P-C4'-P energy: -19.281 tors. eta vs tors. theta energy: -23.509 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 427 Temperature: 1.300000 Total energy: -222.535909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.535909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.535909 (E_RNA) where: Base-Base interactions energy: -82.976 where: short stacking energy: -80.828 Base-Backbone interact. energy: 1.002 local terms energy: -140.561906 where: bonds (distance) C4'-P energy: -29.699 bonds (distance) P-C4' energy: -45.167 flat angles C4'-P-C4' energy: -43.238 flat angles P-C4'-P energy: -20.484 tors. eta vs tors. theta energy: -1.973 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 427 Temperature: 1.350000 Total energy: -202.942698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.942698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.942698 (E_RNA) where: Base-Base interactions energy: -82.486 where: short stacking energy: -52.170 Base-Backbone interact. energy: 1.949 local terms energy: -122.405374 where: bonds (distance) C4'-P energy: -31.049 bonds (distance) P-C4' energy: -36.468 flat angles C4'-P-C4' energy: -31.557 flat angles P-C4'-P energy: -26.060 tors. eta vs tors. theta energy: 2.729 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 428 Temperature: 0.900000 Total energy: -779.049317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.049317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.049317 (E_RNA) where: Base-Base interactions energy: -532.683 where: short stacking energy: -232.776 Base-Backbone interact. energy: -0.532 local terms energy: -245.834116 where: bonds (distance) C4'-P energy: -43.602 bonds (distance) P-C4' energy: -51.279 flat angles C4'-P-C4' energy: -52.746 flat angles P-C4'-P energy: -32.236 tors. eta vs tors. theta energy: -65.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 428 Temperature: 0.950000 Total energy: -738.476079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.476079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.476079 (E_RNA) where: Base-Base interactions energy: -508.846 where: short stacking energy: -211.707 Base-Backbone interact. energy: -0.622 local terms energy: -229.007859 where: bonds (distance) C4'-P energy: -46.156 bonds (distance) P-C4' energy: -46.003 flat angles C4'-P-C4' energy: -49.677 flat angles P-C4'-P energy: -29.578 tors. eta vs tors. theta energy: -57.594 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: 3 ===================================== Write number: 428 Temperature: 1.000000 Total energy: -745.974983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.974983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.974983 (E_RNA) where: Base-Base interactions energy: -508.478 where: short stacking energy: -217.056 Base-Backbone interact. energy: -2.477 local terms energy: -235.019551 where: bonds (distance) C4'-P energy: -44.111 bonds (distance) P-C4' energy: -38.735 flat angles C4'-P-C4' energy: -46.442 flat angles P-C4'-P energy: -35.082 tors. eta vs tors. theta energy: -70.651 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: 4, replica: 6 ===================================== Write number: 428 Temperature: 1.050000 Total energy: -705.284116 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.284116 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.284116 (E_RNA) where: Base-Base interactions energy: -475.049 where: short stacking energy: -217.649 Base-Backbone interact. energy: -0.494 local terms energy: -229.741116 where: bonds (distance) C4'-P energy: -39.064 bonds (distance) P-C4' energy: -37.233 flat angles C4'-P-C4' energy: -47.860 flat angles P-C4'-P energy: -36.443 tors. eta vs tors. theta energy: -69.141 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 428 Temperature: 1.100000 Total energy: -655.375213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.375213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.375213 (E_RNA) where: Base-Base interactions energy: -448.426 where: short stacking energy: -196.085 Base-Backbone interact. energy: 0.317 local terms energy: -207.265919 where: bonds (distance) C4'-P energy: -32.763 bonds (distance) P-C4' energy: -44.613 flat angles C4'-P-C4' energy: -49.928 flat angles P-C4'-P energy: -26.438 tors. eta vs tors. theta energy: -53.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 428 Temperature: 1.150000 Total energy: -613.063427 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -613.063427 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -613.063427 (E_RNA) where: Base-Base interactions energy: -419.094 where: short stacking energy: -183.131 Base-Backbone interact. energy: -0.970 local terms energy: -192.999221 where: bonds (distance) C4'-P energy: -39.004 bonds (distance) P-C4' energy: -41.348 flat angles C4'-P-C4' energy: -34.999 flat angles P-C4'-P energy: -27.587 tors. eta vs tors. theta energy: -50.061 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: 7, replica: 2 ===================================== Write number: 428 Temperature: 1.200000 Total energy: -593.468022 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.468022 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.468022 (E_RNA) where: Base-Base interactions energy: -397.453 where: short stacking energy: -167.785 Base-Backbone interact. energy: 1.674 local terms energy: -197.689835 where: bonds (distance) C4'-P energy: -38.759 bonds (distance) P-C4' energy: -46.825 flat angles C4'-P-C4' energy: -42.914 flat angles P-C4'-P energy: -23.644 tors. eta vs tors. theta energy: -45.549 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: 1 ===================================== Write number: 428 Temperature: 1.250000 Total energy: -412.722906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -412.722906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -412.722906 (E_RNA) where: Base-Base interactions energy: -230.394 where: short stacking energy: -115.047 Base-Backbone interact. energy: -0.196 local terms energy: -182.133503 where: bonds (distance) C4'-P energy: -41.613 bonds (distance) P-C4' energy: -46.775 flat angles C4'-P-C4' energy: -36.125 flat angles P-C4'-P energy: -29.592 tors. eta vs tors. theta energy: -28.028 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: 428 Temperature: 1.300000 Total energy: -203.504556 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.504556 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.504556 (E_RNA) where: Base-Base interactions energy: -84.860 where: short stacking energy: -67.953 Base-Backbone interact. energy: -0.553 local terms energy: -118.091048 where: bonds (distance) C4'-P energy: -31.669 bonds (distance) P-C4' energy: -42.285 flat angles C4'-P-C4' energy: -24.951 flat angles P-C4'-P energy: -23.782 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: 10, replica: 7 ===================================== Write number: 428 Temperature: 1.350000 Total energy: -195.401603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.401603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.401603 (E_RNA) where: Base-Base interactions energy: -68.152 where: short stacking energy: -54.119 Base-Backbone interact. energy: 2.484 local terms energy: -129.734264 where: bonds (distance) C4'-P energy: -27.244 bonds (distance) P-C4' energy: -42.844 flat angles C4'-P-C4' energy: -33.911 flat angles P-C4'-P energy: -23.413 tors. eta vs tors. theta energy: -2.322 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: 1, replica: 8 ===================================== Write number: 429 Temperature: 0.900000 Total energy: -771.182420 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.182420 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.182420 (E_RNA) where: Base-Base interactions energy: -530.664 where: short stacking energy: -211.441 Base-Backbone interact. energy: -0.214 local terms energy: -240.304899 where: bonds (distance) C4'-P energy: -42.372 bonds (distance) P-C4' energy: -38.155 flat angles C4'-P-C4' energy: -52.551 flat angles P-C4'-P energy: -41.566 tors. eta vs tors. theta energy: -65.661 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: 2, replica: 3 ===================================== Write number: 429 Temperature: 0.950000 Total energy: -749.770456 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.770456 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.770456 (E_RNA) where: Base-Base interactions energy: -509.610 where: short stacking energy: -206.559 Base-Backbone interact. energy: -1.318 local terms energy: -238.842049 where: bonds (distance) C4'-P energy: -38.203 bonds (distance) P-C4' energy: -47.122 flat angles C4'-P-C4' energy: -49.432 flat angles P-C4'-P energy: -40.346 tors. eta vs tors. theta energy: -63.739 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: 9 ===================================== Write number: 429 Temperature: 1.000000 Total energy: -714.216467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.216467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.216467 (E_RNA) where: Base-Base interactions energy: -503.603 where: short stacking energy: -195.416 Base-Backbone interact. energy: -1.692 local terms energy: -208.921058 where: bonds (distance) C4'-P energy: -42.322 bonds (distance) P-C4' energy: -28.814 flat angles C4'-P-C4' energy: -46.959 flat angles P-C4'-P energy: -29.827 tors. eta vs tors. theta energy: -60.999 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 429 Temperature: 1.050000 Total energy: -724.878767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.878767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.878767 (E_RNA) where: Base-Base interactions energy: -487.671 where: short stacking energy: -210.817 Base-Backbone interact. energy: -0.475 local terms energy: -236.732424 where: bonds (distance) C4'-P energy: -46.259 bonds (distance) P-C4' energy: -43.987 flat angles C4'-P-C4' energy: -50.566 flat angles P-C4'-P energy: -34.209 tors. eta vs tors. theta energy: -61.712 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 4 ===================================== Write number: 429 Temperature: 1.100000 Total energy: -619.029839 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -619.029839 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -619.029839 (E_RNA) where: Base-Base interactions energy: -393.037 where: short stacking energy: -191.379 Base-Backbone interact. energy: -0.794 local terms energy: -225.199150 where: bonds (distance) C4'-P energy: -38.067 bonds (distance) P-C4' energy: -46.835 flat angles C4'-P-C4' energy: -47.674 flat angles P-C4'-P energy: -33.488 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: 6, replica: 2 ===================================== Write number: 429 Temperature: 1.150000 Total energy: -643.153951 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.153951 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.153951 (E_RNA) where: Base-Base interactions energy: -447.040 where: short stacking energy: -176.757 Base-Backbone interact. energy: 1.945 local terms energy: -198.058731 where: bonds (distance) C4'-P energy: -33.505 bonds (distance) P-C4' energy: -40.807 flat angles C4'-P-C4' energy: -42.408 flat angles P-C4'-P energy: -33.652 tors. eta vs tors. theta energy: -47.687 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: 10 ===================================== Write number: 429 Temperature: 1.200000 Total energy: -608.675886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -608.675886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -608.675886 (E_RNA) where: Base-Base interactions energy: -417.707 where: short stacking energy: -192.992 Base-Backbone interact. energy: -1.078 local terms energy: -189.889967 where: bonds (distance) C4'-P energy: -34.105 bonds (distance) P-C4' energy: -41.125 flat angles C4'-P-C4' energy: -45.202 flat angles P-C4'-P energy: -20.789 tors. eta vs tors. theta energy: -48.669 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: 1 ===================================== Write number: 429 Temperature: 1.250000 Total energy: -398.743507 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -398.743507 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -398.743507 (E_RNA) where: Base-Base interactions energy: -243.824 where: short stacking energy: -130.299 Base-Backbone interact. energy: -0.828 local terms energy: -154.092486 where: bonds (distance) C4'-P energy: -37.555 bonds (distance) P-C4' energy: -37.133 flat angles C4'-P-C4' energy: -33.288 flat angles P-C4'-P energy: -19.920 tors. eta vs tors. theta energy: -26.196 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: 9, replica: 5 ===================================== Write number: 429 Temperature: 1.300000 Total energy: -222.151849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.151849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.151849 (E_RNA) where: Base-Base interactions energy: -92.534 where: short stacking energy: -65.719 Base-Backbone interact. energy: -0.875 local terms energy: -128.742138 where: bonds (distance) C4'-P energy: -36.446 bonds (distance) P-C4' energy: -42.194 flat angles C4'-P-C4' energy: -28.596 flat angles P-C4'-P energy: -19.672 tors. eta vs tors. theta energy: -1.836 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: 10, replica: 7 ===================================== Write number: 429 Temperature: 1.350000 Total energy: -216.751122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.751122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.751122 (E_RNA) where: Base-Base interactions energy: -75.365 where: short stacking energy: -68.972 Base-Backbone interact. energy: 4.749 local terms energy: -146.134265 where: bonds (distance) C4'-P energy: -34.010 bonds (distance) P-C4' energy: -50.274 flat angles C4'-P-C4' energy: -23.566 flat angles P-C4'-P energy: -29.269 tors. eta vs tors. theta energy: -9.014 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: 3 ===================================== Write number: 430 Temperature: 0.900000 Total energy: -774.702878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.702878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.702878 (E_RNA) where: Base-Base interactions energy: -535.936 where: short stacking energy: -224.516 Base-Backbone interact. energy: -0.637 local terms energy: -238.129234 where: bonds (distance) C4'-P energy: -47.049 bonds (distance) P-C4' energy: -42.055 flat angles C4'-P-C4' energy: -51.359 flat angles P-C4'-P energy: -30.459 tors. eta vs tors. theta energy: -67.207 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: 2, replica: 8 ===================================== Write number: 430 Temperature: 0.950000 Total energy: -764.727004 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.727004 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.727004 (E_RNA) where: Base-Base interactions energy: -525.012 where: short stacking energy: -222.854 Base-Backbone interact. energy: -0.803 local terms energy: -238.911717 where: bonds (distance) C4'-P energy: -46.680 bonds (distance) P-C4' energy: -38.568 flat angles C4'-P-C4' energy: -52.187 flat angles P-C4'-P energy: -38.662 tors. eta vs tors. theta energy: -62.814 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: 6 ===================================== Write number: 430 Temperature: 1.000000 Total energy: -725.109367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.109367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.109367 (E_RNA) where: Base-Base interactions energy: -495.591 where: short stacking energy: -221.240 Base-Backbone interact. energy: -1.152 local terms energy: -228.365774 where: bonds (distance) C4'-P energy: -43.106 bonds (distance) P-C4' energy: -39.713 flat angles C4'-P-C4' energy: -49.813 flat angles P-C4'-P energy: -29.722 tors. eta vs tors. theta energy: -66.012 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: 4, replica: 9 ===================================== Write number: 430 Temperature: 1.050000 Total energy: -676.712687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.712687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.712687 (E_RNA) where: Base-Base interactions energy: -464.998 where: short stacking energy: -194.600 Base-Backbone interact. energy: -0.947 local terms energy: -210.766957 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -48.697 flat angles C4'-P-C4' energy: -48.548 flat angles P-C4'-P energy: -27.213 tors. eta vs tors. theta energy: -51.700 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: 2 ===================================== Write number: 430 Temperature: 1.100000 Total energy: -647.042613 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.042613 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.042613 (E_RNA) where: Base-Base interactions energy: -435.535 where: short stacking energy: -179.984 Base-Backbone interact. energy: -0.114 local terms energy: -211.394331 where: bonds (distance) C4'-P energy: -39.117 bonds (distance) P-C4' energy: -43.393 flat angles C4'-P-C4' energy: -52.754 flat angles P-C4'-P energy: -30.070 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: 6, replica: 4 ===================================== Write number: 430 Temperature: 1.150000 Total energy: -641.960727 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.960727 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.960727 (E_RNA) where: Base-Base interactions energy: -433.324 where: short stacking energy: -203.057 Base-Backbone interact. energy: -1.357 local terms energy: -207.279762 where: bonds (distance) C4'-P energy: -38.556 bonds (distance) P-C4' energy: -39.557 flat angles C4'-P-C4' energy: -48.314 flat angles P-C4'-P energy: -19.191 tors. eta vs tors. theta energy: -61.662 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: 7, replica: 10 ===================================== Write number: 430 Temperature: 1.200000 Total energy: -590.276914 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -590.276914 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -590.276914 (E_RNA) where: Base-Base interactions energy: -398.928 where: short stacking energy: -170.551 Base-Backbone interact. energy: -0.171 local terms energy: -191.177259 where: bonds (distance) C4'-P energy: -34.101 bonds (distance) P-C4' energy: -43.050 flat angles C4'-P-C4' energy: -31.802 flat angles P-C4'-P energy: -32.053 tors. eta vs tors. theta energy: -50.171 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: 8, replica: 1 ===================================== Write number: 430 Temperature: 1.250000 Total energy: -390.652013 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.652013 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.652013 (E_RNA) where: Base-Base interactions energy: -229.462 where: short stacking energy: -114.486 Base-Backbone interact. energy: -0.662 local terms energy: -160.528455 where: bonds (distance) C4'-P energy: -29.216 bonds (distance) P-C4' energy: -43.357 flat angles C4'-P-C4' energy: -40.688 flat angles P-C4'-P energy: -26.184 tors. eta vs tors. theta energy: -21.083 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: 430 Temperature: 1.300000 Total energy: -246.372835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.372835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.372835 (E_RNA) where: Base-Base interactions energy: -97.509 where: short stacking energy: -81.711 Base-Backbone interact. energy: 1.257 local terms energy: -150.121153 where: bonds (distance) C4'-P energy: -37.357 bonds (distance) P-C4' energy: -36.676 flat angles C4'-P-C4' energy: -42.586 flat angles P-C4'-P energy: -24.553 tors. eta vs tors. theta energy: -8.949 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: 430 Temperature: 1.350000 Total energy: -199.355539 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.355539 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.355539 (E_RNA) where: Base-Base interactions energy: -68.091 where: short stacking energy: -67.569 Base-Backbone interact. energy: 2.363 local terms energy: -133.627507 where: bonds (distance) C4'-P energy: -33.337 bonds (distance) P-C4' energy: -37.564 flat angles C4'-P-C4' energy: -28.537 flat angles P-C4'-P energy: -29.483 tors. eta vs tors. theta energy: -4.706 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 431 Temperature: 0.900000 Total energy: -773.948063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.948063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.948063 (E_RNA) where: Base-Base interactions energy: -536.863 where: short stacking energy: -232.088 Base-Backbone interact. energy: 1.542 local terms energy: -238.627189 where: bonds (distance) C4'-P energy: -45.429 bonds (distance) P-C4' energy: -45.061 flat angles C4'-P-C4' energy: -50.576 flat angles P-C4'-P energy: -30.706 tors. eta vs tors. theta energy: -66.855 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: 2, replica: 8 ===================================== Write number: 431 Temperature: 0.950000 Total energy: -751.412929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.412929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.412929 (E_RNA) where: Base-Base interactions energy: -512.294 where: short stacking energy: -225.793 Base-Backbone interact. energy: -1.033 local terms energy: -238.085799 where: bonds (distance) C4'-P energy: -40.645 bonds (distance) P-C4' energy: -46.265 flat angles C4'-P-C4' energy: -52.126 flat angles P-C4'-P energy: -33.888 tors. eta vs tors. theta energy: -65.161 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: 6 ===================================== Write number: 431 Temperature: 1.000000 Total energy: -724.846503 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.846503 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.846503 (E_RNA) where: Base-Base interactions energy: -490.052 where: short stacking energy: -222.396 Base-Backbone interact. energy: -0.545 local terms energy: -234.249661 where: bonds (distance) C4'-P energy: -42.823 bonds (distance) P-C4' energy: -47.136 flat angles C4'-P-C4' energy: -49.292 flat angles P-C4'-P energy: -30.675 tors. eta vs tors. theta energy: -64.324 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: 9 ===================================== Write number: 431 Temperature: 1.050000 Total energy: -679.367081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -679.367081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -679.367081 (E_RNA) where: Base-Base interactions energy: -472.259 where: short stacking energy: -183.786 Base-Backbone interact. energy: -1.355 local terms energy: -205.753197 where: bonds (distance) C4'-P energy: -34.209 bonds (distance) P-C4' energy: -41.910 flat angles C4'-P-C4' energy: -43.817 flat angles P-C4'-P energy: -34.919 tors. eta vs tors. theta energy: -50.898 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: 5, replica: 2 ===================================== Write number: 431 Temperature: 1.100000 Total energy: -650.376404 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.376404 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.376404 (E_RNA) where: Base-Base interactions energy: -444.748 where: short stacking energy: -186.045 Base-Backbone interact. energy: 1.837 local terms energy: -207.465833 where: bonds (distance) C4'-P energy: -37.314 bonds (distance) P-C4' energy: -40.704 flat angles C4'-P-C4' energy: -47.418 flat angles P-C4'-P energy: -37.328 tors. eta vs tors. theta energy: -44.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 431 Temperature: 1.150000 Total energy: -589.961615 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -589.961615 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -589.961615 (E_RNA) where: Base-Base interactions energy: -398.960 where: short stacking energy: -171.687 Base-Backbone interact. energy: -0.914 local terms energy: -190.087860 where: bonds (distance) C4'-P energy: -40.224 bonds (distance) P-C4' energy: -38.441 flat angles C4'-P-C4' energy: -41.255 flat angles P-C4'-P energy: -26.683 tors. eta vs tors. theta energy: -43.486 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: 7, replica: 4 ===================================== Write number: 431 Temperature: 1.200000 Total energy: -595.685296 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -595.685296 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -595.685296 (E_RNA) where: Base-Base interactions energy: -396.555 where: short stacking energy: -180.854 Base-Backbone interact. energy: -1.587 local terms energy: -197.543432 where: bonds (distance) C4'-P energy: -38.410 bonds (distance) P-C4' energy: -39.678 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -30.027 tors. eta vs tors. theta energy: -45.917 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 431 Temperature: 1.250000 Total energy: -386.773089 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.773089 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.773089 (E_RNA) where: Base-Base interactions energy: -232.136 where: short stacking energy: -126.947 Base-Backbone interact. energy: -0.282 local terms energy: -154.355026 where: bonds (distance) C4'-P energy: -37.199 bonds (distance) P-C4' energy: -44.875 flat angles C4'-P-C4' energy: -35.573 flat angles P-C4'-P energy: -22.542 tors. eta vs tors. theta energy: -14.166 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: 5 ===================================== Write number: 431 Temperature: 1.300000 Total energy: -198.862976 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.862976 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.862976 (E_RNA) where: Base-Base interactions energy: -67.967 where: short stacking energy: -67.477 Base-Backbone interact. energy: -0.496 local terms energy: -130.399602 where: bonds (distance) C4'-P energy: -38.382 bonds (distance) P-C4' energy: -39.574 flat angles C4'-P-C4' energy: -28.870 flat angles P-C4'-P energy: -16.690 tors. eta vs tors. theta energy: -6.883 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: 7 ===================================== Write number: 431 Temperature: 1.350000 Total energy: -201.673087 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.673087 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.673087 (E_RNA) where: Base-Base interactions energy: -76.022 where: short stacking energy: -51.098 Base-Backbone interact. energy: 1.055 local terms energy: -126.705384 where: bonds (distance) C4'-P energy: -40.314 bonds (distance) P-C4' energy: -36.027 flat angles C4'-P-C4' energy: -31.357 flat angles P-C4'-P energy: -20.415 tors. eta vs tors. theta energy: 1.409 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 432 Temperature: 0.900000 Total energy: -781.466916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.466916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.466916 (E_RNA) where: Base-Base interactions energy: -532.387 where: short stacking energy: -233.676 Base-Backbone interact. energy: -0.580 local terms energy: -248.500674 where: bonds (distance) C4'-P energy: -49.102 bonds (distance) P-C4' energy: -43.832 flat angles C4'-P-C4' energy: -49.133 flat angles P-C4'-P energy: -35.092 tors. eta vs tors. theta energy: -71.342 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: 8 ===================================== Write number: 432 Temperature: 0.950000 Total energy: -742.069126 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.069126 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.069126 (E_RNA) where: Base-Base interactions energy: -508.343 where: short stacking energy: -214.745 Base-Backbone interact. energy: -0.640 local terms energy: -233.085401 where: bonds (distance) C4'-P energy: -46.756 bonds (distance) P-C4' energy: -42.077 flat angles C4'-P-C4' energy: -47.902 flat angles P-C4'-P energy: -34.898 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: 3, replica: 6 ===================================== Write number: 432 Temperature: 1.000000 Total energy: -746.233334 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.233334 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.233334 (E_RNA) where: Base-Base interactions energy: -490.055 where: short stacking energy: -235.983 Base-Backbone interact. energy: -0.251 local terms energy: -255.926548 where: bonds (distance) C4'-P energy: -43.459 bonds (distance) P-C4' energy: -51.247 flat angles C4'-P-C4' energy: -52.723 flat angles P-C4'-P energy: -34.244 tors. eta vs tors. theta energy: -74.253 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: 9 ===================================== Write number: 432 Temperature: 1.050000 Total energy: -677.829053 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.829053 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.829053 (E_RNA) where: Base-Base interactions energy: -459.281 where: short stacking energy: -192.206 Base-Backbone interact. energy: -0.844 local terms energy: -217.703396 where: bonds (distance) C4'-P energy: -37.940 bonds (distance) P-C4' energy: -43.517 flat angles C4'-P-C4' energy: -48.227 flat angles P-C4'-P energy: -32.259 tors. eta vs tors. theta energy: -55.760 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: 5, replica: 10 ===================================== Write number: 432 Temperature: 1.100000 Total energy: -654.093268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.093268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.093268 (E_RNA) where: Base-Base interactions energy: -447.282 where: short stacking energy: -169.755 Base-Backbone interact. energy: -1.454 local terms energy: -205.357278 where: bonds (distance) C4'-P energy: -44.856 bonds (distance) P-C4' energy: -44.597 flat angles C4'-P-C4' energy: -39.833 flat angles P-C4'-P energy: -28.234 tors. eta vs tors. theta energy: -47.837 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: 2 ===================================== Write number: 432 Temperature: 1.150000 Total energy: -662.702822 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.702822 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.702822 (E_RNA) where: Base-Base interactions energy: -448.923 where: short stacking energy: -178.841 Base-Backbone interact. energy: -0.290 local terms energy: -213.490402 where: bonds (distance) C4'-P energy: -47.208 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -44.917 flat angles P-C4'-P energy: -37.204 tors. eta vs tors. theta energy: -46.404 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: 4 ===================================== Write number: 432 Temperature: 1.200000 Total energy: -593.605561 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -593.605561 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -593.605561 (E_RNA) where: Base-Base interactions energy: -394.817 where: short stacking energy: -171.974 Base-Backbone interact. energy: -1.155 local terms energy: -197.633675 where: bonds (distance) C4'-P energy: -37.981 bonds (distance) P-C4' energy: -29.564 flat angles C4'-P-C4' energy: -48.467 flat angles P-C4'-P energy: -34.479 tors. eta vs tors. theta energy: -47.142 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 432 Temperature: 1.250000 Total energy: -347.462857 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -347.462857 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -347.462857 (E_RNA) where: Base-Base interactions energy: -189.389 where: short stacking energy: -96.800 Base-Backbone interact. energy: -2.786 local terms energy: -155.287714 where: bonds (distance) C4'-P energy: -41.535 bonds (distance) P-C4' energy: -47.509 flat angles C4'-P-C4' energy: -30.382 flat angles P-C4'-P energy: -20.192 tors. eta vs tors. theta energy: -15.671 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: 9, replica: 5 ===================================== Write number: 432 Temperature: 1.300000 Total energy: -225.898467 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.898467 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.898467 (E_RNA) where: Base-Base interactions energy: -74.429 where: short stacking energy: -71.863 Base-Backbone interact. energy: -0.843 local terms energy: -150.626900 where: bonds (distance) C4'-P energy: -39.267 bonds (distance) P-C4' energy: -42.304 flat angles C4'-P-C4' energy: -33.709 flat angles P-C4'-P energy: -24.481 tors. eta vs tors. theta energy: -10.865 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 432 Temperature: 1.350000 Total energy: -183.741635 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -183.741635 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -183.741635 (E_RNA) where: Base-Base interactions energy: -52.640 where: short stacking energy: -52.740 Base-Backbone interact. energy: 2.346 local terms energy: -133.448022 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -42.516 flat angles C4'-P-C4' energy: -29.722 flat angles P-C4'-P energy: -21.620 tors. eta vs tors. theta energy: 3.268 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: 1, replica: 3 ===================================== Write number: 433 Temperature: 0.900000 Total energy: -765.057658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -765.057658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -765.057658 (E_RNA) where: Base-Base interactions energy: -525.672 where: short stacking energy: -223.320 Base-Backbone interact. energy: -2.488 local terms energy: -236.898543 where: bonds (distance) C4'-P energy: -40.440 bonds (distance) P-C4' energy: -44.324 flat angles C4'-P-C4' energy: -48.362 flat angles P-C4'-P energy: -36.816 tors. eta vs tors. theta energy: -66.956 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: 2, replica: 8 ===================================== Write number: 433 Temperature: 0.950000 Total energy: -760.262805 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.262805 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.262805 (E_RNA) where: Base-Base interactions energy: -509.538 where: short stacking energy: -234.030 Base-Backbone interact. energy: 0.862 local terms energy: -251.586819 where: bonds (distance) C4'-P energy: -47.997 bonds (distance) P-C4' energy: -46.618 flat angles C4'-P-C4' energy: -48.378 flat angles P-C4'-P energy: -39.715 tors. eta vs tors. theta energy: -68.879 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: 3, replica: 6 ===================================== Write number: 433 Temperature: 1.000000 Total energy: -717.121122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.121122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.121122 (E_RNA) where: Base-Base interactions energy: -493.233 where: short stacking energy: -219.529 Base-Backbone interact. energy: -0.562 local terms energy: -223.326482 where: bonds (distance) C4'-P energy: -38.715 bonds (distance) P-C4' energy: -48.222 flat angles C4'-P-C4' energy: -45.349 flat angles P-C4'-P energy: -28.496 tors. eta vs tors. theta energy: -62.544 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: 4, replica: 10 ===================================== Write number: 433 Temperature: 1.050000 Total energy: -688.173124 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.173124 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.173124 (E_RNA) where: Base-Base interactions energy: -471.626 where: short stacking energy: -196.160 Base-Backbone interact. energy: 0.052 local terms energy: -216.598973 where: bonds (distance) C4'-P energy: -39.979 bonds (distance) P-C4' energy: -44.173 flat angles C4'-P-C4' energy: -49.739 flat angles P-C4'-P energy: -30.900 tors. eta vs tors. theta energy: -51.808 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: 433 Temperature: 1.100000 Total energy: -642.509712 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.509712 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.509712 (E_RNA) where: Base-Base interactions energy: -438.156 where: short stacking energy: -186.079 Base-Backbone interact. energy: -1.540 local terms energy: -202.813648 where: bonds (distance) C4'-P energy: -37.629 bonds (distance) P-C4' energy: -43.082 flat angles C4'-P-C4' energy: -49.317 flat angles P-C4'-P energy: -24.168 tors. eta vs tors. theta energy: -48.617 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: 4 ===================================== Write number: 433 Temperature: 1.150000 Total energy: -601.026558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.026558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.026558 (E_RNA) where: Base-Base interactions energy: -398.868 where: short stacking energy: -171.029 Base-Backbone interact. energy: 1.635 local terms energy: -203.793471 where: bonds (distance) C4'-P energy: -33.261 bonds (distance) P-C4' energy: -44.585 flat angles C4'-P-C4' energy: -45.000 flat angles P-C4'-P energy: -31.698 tors. eta vs tors. theta energy: -49.249 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: 7, replica: 2 ===================================== Write number: 433 Temperature: 1.200000 Total energy: -634.381416 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.381416 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.381416 (E_RNA) where: Base-Base interactions energy: -440.292 where: short stacking energy: -163.514 Base-Backbone interact. energy: 1.615 local terms energy: -195.703708 where: bonds (distance) C4'-P energy: -40.260 bonds (distance) P-C4' energy: -44.411 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -27.408 tors. eta vs tors. theta energy: -43.171 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: 8, replica: 1 ===================================== Write number: 433 Temperature: 1.250000 Total energy: -386.770083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -386.770083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -386.770083 (E_RNA) where: Base-Base interactions energy: -225.296 where: short stacking energy: -104.648 Base-Backbone interact. energy: 0.213 local terms energy: -161.687276 where: bonds (distance) C4'-P energy: -41.423 bonds (distance) P-C4' energy: -45.249 flat angles C4'-P-C4' energy: -40.453 flat angles P-C4'-P energy: -19.911 tors. eta vs tors. theta energy: -14.652 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: 9, replica: 5 ===================================== Write number: 433 Temperature: 1.300000 Total energy: -199.369669 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.369669 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.369669 (E_RNA) where: Base-Base interactions energy: -70.552 where: short stacking energy: -66.552 Base-Backbone interact. energy: -0.011 local terms energy: -128.807360 where: bonds (distance) C4'-P energy: -36.947 bonds (distance) P-C4' energy: -32.448 flat angles C4'-P-C4' energy: -39.449 flat angles P-C4'-P energy: -18.584 tors. eta vs tors. theta energy: -1.379 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 433 Temperature: 1.350000 Total energy: -215.325989 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.325989 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.325989 (E_RNA) where: Base-Base interactions energy: -100.124 where: short stacking energy: -66.444 Base-Backbone interact. energy: -1.753 local terms energy: -113.449031 where: bonds (distance) C4'-P energy: -37.000 bonds (distance) P-C4' energy: -39.737 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -13.868 tors. eta vs tors. theta energy: 3.903 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 434 Temperature: 0.900000 Total energy: -778.331677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.331677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.331677 (E_RNA) where: Base-Base interactions energy: -527.426 where: short stacking energy: -234.395 Base-Backbone interact. energy: -2.094 local terms energy: -248.811482 where: bonds (distance) C4'-P energy: -45.298 bonds (distance) P-C4' energy: -42.419 flat angles C4'-P-C4' energy: -54.293 flat angles P-C4'-P energy: -41.246 tors. eta vs tors. theta energy: -65.556 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: 2, replica: 8 ===================================== Write number: 434 Temperature: 0.950000 Total energy: -744.965911 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.965911 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.965911 (E_RNA) where: Base-Base interactions energy: -505.636 where: short stacking energy: -228.158 Base-Backbone interact. energy: -0.042 local terms energy: -239.287429 where: bonds (distance) C4'-P energy: -38.151 bonds (distance) P-C4' energy: -48.269 flat angles C4'-P-C4' energy: -48.319 flat angles P-C4'-P energy: -38.978 tors. eta vs tors. theta energy: -65.570 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 434 Temperature: 1.000000 Total energy: -703.221127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -703.221127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -703.221127 (E_RNA) where: Base-Base interactions energy: -479.728 where: short stacking energy: -201.329 Base-Backbone interact. energy: -0.467 local terms energy: -223.025565 where: bonds (distance) C4'-P energy: -47.575 bonds (distance) P-C4' energy: -42.317 flat angles C4'-P-C4' energy: -49.389 flat angles P-C4'-P energy: -29.807 tors. eta vs tors. theta energy: -53.936 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: 4, replica: 6 ===================================== Write number: 434 Temperature: 1.050000 Total energy: -688.676535 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -688.676535 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -688.676535 (E_RNA) where: Base-Base interactions energy: -451.103 where: short stacking energy: -213.744 Base-Backbone interact. energy: -0.018 local terms energy: -237.555058 where: bonds (distance) C4'-P energy: -42.895 bonds (distance) P-C4' energy: -43.716 flat angles C4'-P-C4' energy: -47.479 flat angles P-C4'-P energy: -33.028 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: 5, replica: 9 ===================================== Write number: 434 Temperature: 1.100000 Total energy: -672.020482 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.020482 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.020482 (E_RNA) where: Base-Base interactions energy: -469.774 where: short stacking energy: -194.862 Base-Backbone interact. energy: -0.671 local terms energy: -201.575484 where: bonds (distance) C4'-P energy: -39.144 bonds (distance) P-C4' energy: -41.373 flat angles C4'-P-C4' energy: -43.115 flat angles P-C4'-P energy: -25.576 tors. eta vs tors. theta energy: -52.367 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 4 ===================================== Write number: 434 Temperature: 1.150000 Total energy: -564.105747 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -564.105747 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -564.105747 (E_RNA) where: Base-Base interactions energy: -374.969 where: short stacking energy: -188.300 Base-Backbone interact. energy: 1.396 local terms energy: -190.532741 where: bonds (distance) C4'-P energy: -30.471 bonds (distance) P-C4' energy: -37.640 flat angles C4'-P-C4' energy: -38.599 flat angles P-C4'-P energy: -27.201 tors. eta vs tors. theta energy: -56.620 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 2 ===================================== Write number: 434 Temperature: 1.200000 Total energy: -641.543673 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.543673 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.543673 (E_RNA) where: Base-Base interactions energy: -439.560 where: short stacking energy: -189.118 Base-Backbone interact. energy: 0.543 local terms energy: -202.526557 where: bonds (distance) C4'-P energy: -37.509 bonds (distance) P-C4' energy: -35.720 flat angles C4'-P-C4' energy: -49.735 flat angles P-C4'-P energy: -29.970 tors. eta vs tors. theta energy: -49.593 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 434 Temperature: 1.250000 Total energy: -384.652223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -384.652223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -384.652223 (E_RNA) where: Base-Base interactions energy: -227.756 where: short stacking energy: -118.201 Base-Backbone interact. energy: -1.230 local terms energy: -155.666323 where: bonds (distance) C4'-P energy: -35.856 bonds (distance) P-C4' energy: -33.607 flat angles C4'-P-C4' energy: -34.750 flat angles P-C4'-P energy: -31.033 tors. eta vs tors. theta energy: -20.420 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: 5 ===================================== Write number: 434 Temperature: 1.300000 Total energy: -219.572656 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.572656 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.572656 (E_RNA) where: Base-Base interactions energy: -90.316 where: short stacking energy: -78.909 Base-Backbone interact. energy: -0.587 local terms energy: -128.669130 where: bonds (distance) C4'-P energy: -41.765 bonds (distance) P-C4' energy: -33.310 flat angles C4'-P-C4' energy: -36.610 flat angles P-C4'-P energy: -13.552 tors. eta vs tors. theta energy: -3.433 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 434 Temperature: 1.350000 Total energy: -270.007207 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.007207 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.007207 (E_RNA) where: Base-Base interactions energy: -149.698 where: short stacking energy: -90.732 Base-Backbone interact. energy: -1.305 local terms energy: -119.004211 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -34.137 flat angles C4'-P-C4' energy: -32.291 flat angles P-C4'-P energy: -13.244 tors. eta vs tors. theta energy: -0.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 435 Temperature: 0.900000 Total energy: -769.660845 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.660845 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.660845 (E_RNA) where: Base-Base interactions energy: -530.204 where: short stacking energy: -227.198 Base-Backbone interact. energy: 0.046 local terms energy: -239.503370 where: bonds (distance) C4'-P energy: -40.870 bonds (distance) P-C4' energy: -40.851 flat angles C4'-P-C4' energy: -51.096 flat angles P-C4'-P energy: -34.478 tors. eta vs tors. theta energy: -72.208 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: 2, replica: 8 ===================================== Write number: 435 Temperature: 0.950000 Total energy: -753.475019 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.475019 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.475019 (E_RNA) where: Base-Base interactions energy: -504.841 where: short stacking energy: -237.997 Base-Backbone interact. energy: -0.321 local terms energy: -248.312821 where: bonds (distance) C4'-P energy: -40.383 bonds (distance) P-C4' energy: -46.556 flat angles C4'-P-C4' energy: -55.600 flat angles P-C4'-P energy: -39.546 tors. eta vs tors. theta energy: -66.228 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 435 Temperature: 1.000000 Total energy: -735.317589 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.317589 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.317589 (E_RNA) where: Base-Base interactions energy: -508.305 where: short stacking energy: -198.298 Base-Backbone interact. energy: -3.164 local terms energy: -223.849042 where: bonds (distance) C4'-P energy: -45.574 bonds (distance) P-C4' energy: -47.567 flat angles C4'-P-C4' energy: -46.206 flat angles P-C4'-P energy: -28.357 tors. eta vs tors. theta energy: -56.145 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 435 Temperature: 1.050000 Total energy: -708.163531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -708.163531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -708.163531 (E_RNA) where: Base-Base interactions energy: -486.728 where: short stacking energy: -211.262 Base-Backbone interact. energy: -0.905 local terms energy: -220.530708 where: bonds (distance) C4'-P energy: -42.750 bonds (distance) P-C4' energy: -37.243 flat angles C4'-P-C4' energy: -49.129 flat angles P-C4'-P energy: -27.742 tors. eta vs tors. theta energy: -63.667 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: 9 ===================================== Write number: 435 Temperature: 1.100000 Total energy: -648.632796 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.632796 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.632796 (E_RNA) where: Base-Base interactions energy: -448.422 where: short stacking energy: -188.556 Base-Backbone interact. energy: -0.931 local terms energy: -199.279496 where: bonds (distance) C4'-P energy: -37.133 bonds (distance) P-C4' energy: -47.005 flat angles C4'-P-C4' energy: -37.398 flat angles P-C4'-P energy: -35.330 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: 435 Temperature: 1.150000 Total energy: -631.305769 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.305769 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.305769 (E_RNA) where: Base-Base interactions energy: -447.858 where: short stacking energy: -191.581 Base-Backbone interact. energy: 4.536 local terms energy: -187.983056 where: bonds (distance) C4'-P energy: -41.711 bonds (distance) P-C4' energy: -39.917 flat angles C4'-P-C4' energy: -37.721 flat angles P-C4'-P energy: -19.785 tors. eta vs tors. theta energy: -48.849 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: 7, replica: 4 ===================================== Write number: 435 Temperature: 1.200000 Total energy: -554.674884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -554.674884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -554.674884 (E_RNA) where: Base-Base interactions energy: -366.571 where: short stacking energy: -165.580 Base-Backbone interact. energy: -2.014 local terms energy: -186.090441 where: bonds (distance) C4'-P energy: -33.691 bonds (distance) P-C4' energy: -39.837 flat angles C4'-P-C4' energy: -45.182 flat angles P-C4'-P energy: -18.811 tors. eta vs tors. theta energy: -48.569 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 435 Temperature: 1.250000 Total energy: -395.739237 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -395.739237 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -395.739237 (E_RNA) where: Base-Base interactions energy: -229.269 where: short stacking energy: -108.785 Base-Backbone interact. energy: -0.940 local terms energy: -165.529816 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -42.369 flat angles C4'-P-C4' energy: -39.904 flat angles P-C4'-P energy: -24.956 tors. eta vs tors. theta energy: -20.274 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 435 Temperature: 1.300000 Total energy: -208.699927 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.699927 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.699927 (E_RNA) where: Base-Base interactions energy: -69.925 where: short stacking energy: -67.719 Base-Backbone interact. energy: 0.156 local terms energy: -138.931038 where: bonds (distance) C4'-P energy: -37.602 bonds (distance) P-C4' energy: -40.371 flat angles C4'-P-C4' energy: -35.693 flat angles P-C4'-P energy: -20.189 tors. eta vs tors. theta energy: -5.076 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: 10, replica: 7 ===================================== Write number: 435 Temperature: 1.350000 Total energy: -276.839642 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.839642 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.839642 (E_RNA) where: Base-Base interactions energy: -149.473 where: short stacking energy: -87.530 Base-Backbone interact. energy: -0.161 local terms energy: -127.205347 where: bonds (distance) C4'-P energy: -37.269 bonds (distance) P-C4' energy: -32.499 flat angles C4'-P-C4' energy: -25.026 flat angles P-C4'-P energy: -20.288 tors. eta vs tors. theta energy: -12.122 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: 1, replica: 3 ===================================== Write number: 436 Temperature: 0.900000 Total energy: -751.506005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.506005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.506005 (E_RNA) where: Base-Base interactions energy: -518.652 where: short stacking energy: -219.955 Base-Backbone interact. energy: 0.316 local terms energy: -233.169689 where: bonds (distance) C4'-P energy: -43.002 bonds (distance) P-C4' energy: -51.672 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -32.813 tors. eta vs tors. theta energy: -63.306 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: 8 ===================================== Write number: 436 Temperature: 0.950000 Total energy: -756.274754 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.274754 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.274754 (E_RNA) where: Base-Base interactions energy: -501.394 where: short stacking energy: -224.013 Base-Backbone interact. energy: -2.358 local terms energy: -252.522575 where: bonds (distance) C4'-P energy: -47.176 bonds (distance) P-C4' energy: -54.772 flat angles C4'-P-C4' energy: -51.575 flat angles P-C4'-P energy: -32.558 tors. eta vs tors. theta energy: -66.442 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: 3, replica: 10 ===================================== Write number: 436 Temperature: 1.000000 Total energy: -729.217195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.217195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.217195 (E_RNA) where: Base-Base interactions energy: -507.854 where: short stacking energy: -188.101 Base-Backbone interact. energy: -0.242 local terms energy: -221.121360 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -43.235 flat angles C4'-P-C4' energy: -46.993 flat angles P-C4'-P energy: -36.331 tors. eta vs tors. theta energy: -55.075 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: 6 ===================================== Write number: 436 Temperature: 1.050000 Total energy: -697.180578 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.180578 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.180578 (E_RNA) where: Base-Base interactions energy: -486.438 where: short stacking energy: -209.852 Base-Backbone interact. energy: -0.443 local terms energy: -210.300026 where: bonds (distance) C4'-P energy: -34.260 bonds (distance) P-C4' energy: -46.308 flat angles C4'-P-C4' energy: -46.032 flat angles P-C4'-P energy: -21.833 tors. eta vs tors. theta energy: -61.868 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: 5, replica: 9 ===================================== Write number: 436 Temperature: 1.100000 Total energy: -651.780484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.780484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.780484 (E_RNA) where: Base-Base interactions energy: -448.440 where: short stacking energy: -193.291 Base-Backbone interact. energy: -1.042 local terms energy: -202.299265 where: bonds (distance) C4'-P energy: -43.761 bonds (distance) P-C4' energy: -42.185 flat angles C4'-P-C4' energy: -36.431 flat angles P-C4'-P energy: -29.218 tors. eta vs tors. theta energy: -50.704 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: 6, replica: 2 ===================================== Write number: 436 Temperature: 1.150000 Total energy: -629.529215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -629.529215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -629.529215 (E_RNA) where: Base-Base interactions energy: -440.756 where: short stacking energy: -190.180 Base-Backbone interact. energy: -0.474 local terms energy: -188.299570 where: bonds (distance) C4'-P energy: -30.022 bonds (distance) P-C4' energy: -43.592 flat angles C4'-P-C4' energy: -40.056 flat angles P-C4'-P energy: -26.357 tors. eta vs tors. theta energy: -48.272 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: 7, replica: 4 ===================================== Write number: 436 Temperature: 1.200000 Total energy: -546.155251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.155251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.155251 (E_RNA) where: Base-Base interactions energy: -367.516 where: short stacking energy: -157.229 Base-Backbone interact. energy: -0.744 local terms energy: -177.895266 where: bonds (distance) C4'-P energy: -34.806 bonds (distance) P-C4' energy: -36.590 flat angles C4'-P-C4' energy: -43.797 flat angles P-C4'-P energy: -23.013 tors. eta vs tors. theta energy: -39.689 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: 436 Temperature: 1.250000 Total energy: -390.195611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -390.195611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -390.195611 (E_RNA) where: Base-Base interactions energy: -226.923 where: short stacking energy: -109.392 Base-Backbone interact. energy: -0.030 local terms energy: -163.242139 where: bonds (distance) C4'-P energy: -38.267 bonds (distance) P-C4' energy: -47.330 flat angles C4'-P-C4' energy: -40.064 flat angles P-C4'-P energy: -25.510 tors. eta vs tors. theta energy: -12.071 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: 9, replica: 5 ===================================== Write number: 436 Temperature: 1.300000 Total energy: -217.631777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.631777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.631777 (E_RNA) where: Base-Base interactions energy: -84.986 where: short stacking energy: -65.821 Base-Backbone interact. energy: 0.645 local terms energy: -133.290400 where: bonds (distance) C4'-P energy: -44.235 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -21.008 flat angles P-C4'-P energy: -14.989 tors. eta vs tors. theta energy: -8.165 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: 7 ===================================== Write number: 436 Temperature: 1.350000 Total energy: -207.585339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.585339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.585339 (E_RNA) where: Base-Base interactions energy: -78.749 where: short stacking energy: -48.760 Base-Backbone interact. energy: 0.459 local terms energy: -129.296000 where: bonds (distance) C4'-P energy: -43.048 bonds (distance) P-C4' energy: -41.854 flat angles C4'-P-C4' energy: -36.025 flat angles P-C4'-P energy: -28.682 tors. eta vs tors. theta energy: 20.312 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: 3 ===================================== Write number: 437 Temperature: 0.900000 Total energy: -749.215268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.215268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.215268 (E_RNA) where: Base-Base interactions energy: -505.696 where: short stacking energy: -225.310 Base-Backbone interact. energy: -1.769 local terms energy: -241.750793 where: bonds (distance) C4'-P energy: -43.858 bonds (distance) P-C4' energy: -47.655 flat angles C4'-P-C4' energy: -48.605 flat angles P-C4'-P energy: -36.433 tors. eta vs tors. theta energy: -65.200 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 10 ===================================== Write number: 437 Temperature: 0.950000 Total energy: -733.506657 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.506657 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.506657 (E_RNA) where: Base-Base interactions energy: -511.050 where: short stacking energy: -210.738 Base-Backbone interact. energy: -0.996 local terms energy: -221.459895 where: bonds (distance) C4'-P energy: -40.258 bonds (distance) P-C4' energy: -40.201 flat angles C4'-P-C4' energy: -46.377 flat angles P-C4'-P energy: -34.409 tors. eta vs tors. theta energy: -60.215 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 437 Temperature: 1.000000 Total energy: -734.187484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.187484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.187484 (E_RNA) where: Base-Base interactions energy: -497.803 where: short stacking energy: -223.754 Base-Backbone interact. energy: -0.515 local terms energy: -235.868978 where: bonds (distance) C4'-P energy: -41.214 bonds (distance) P-C4' energy: -44.273 flat angles C4'-P-C4' energy: -52.602 flat angles P-C4'-P energy: -33.600 tors. eta vs tors. theta energy: -64.179 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: 9 ===================================== Write number: 437 Temperature: 1.050000 Total energy: -673.362703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.362703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.362703 (E_RNA) where: Base-Base interactions energy: -458.251 where: short stacking energy: -196.231 Base-Backbone interact. energy: -0.541 local terms energy: -214.570824 where: bonds (distance) C4'-P energy: -38.485 bonds (distance) P-C4' energy: -41.727 flat angles C4'-P-C4' energy: -48.404 flat angles P-C4'-P energy: -37.188 tors. eta vs tors. theta energy: -48.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 437 Temperature: 1.100000 Total energy: -653.153883 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.153883 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.153883 (E_RNA) where: Base-Base interactions energy: -436.769 where: short stacking energy: -197.974 Base-Backbone interact. energy: -0.246 local terms energy: -216.138878 where: bonds (distance) C4'-P energy: -38.342 bonds (distance) P-C4' energy: -43.166 flat angles C4'-P-C4' energy: -43.595 flat angles P-C4'-P energy: -33.133 tors. eta vs tors. theta energy: -57.903 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: 6, replica: 4 ===================================== Write number: 437 Temperature: 1.150000 Total energy: -588.110779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -588.110779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -588.110779 (E_RNA) where: Base-Base interactions energy: -373.698 where: short stacking energy: -175.579 Base-Backbone interact. energy: -1.855 local terms energy: -212.557791 where: bonds (distance) C4'-P energy: -38.166 bonds (distance) P-C4' energy: -43.453 flat angles C4'-P-C4' energy: -43.544 flat angles P-C4'-P energy: -32.398 tors. eta vs tors. theta energy: -54.997 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: 2 ===================================== Write number: 437 Temperature: 1.200000 Total energy: -606.120243 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.120243 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.120243 (E_RNA) where: Base-Base interactions energy: -410.152 where: short stacking energy: -171.827 Base-Backbone interact. energy: -0.543 local terms energy: -195.424676 where: bonds (distance) C4'-P energy: -35.745 bonds (distance) P-C4' energy: -39.871 flat angles C4'-P-C4' energy: -40.290 flat angles P-C4'-P energy: -32.566 tors. eta vs tors. theta energy: -46.953 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: 1 ===================================== Write number: 437 Temperature: 1.250000 Total energy: -439.701394 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -439.701394 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -439.701394 (E_RNA) where: Base-Base interactions energy: -273.804 where: short stacking energy: -138.159 Base-Backbone interact. energy: -0.452 local terms energy: -165.445160 where: bonds (distance) C4'-P energy: -35.884 bonds (distance) P-C4' energy: -41.553 flat angles C4'-P-C4' energy: -37.872 flat angles P-C4'-P energy: -17.884 tors. eta vs tors. theta energy: -32.252 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: 5 ===================================== Write number: 437 Temperature: 1.300000 Total energy: -214.536203 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.536203 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.536203 (E_RNA) where: Base-Base interactions energy: -81.902 where: short stacking energy: -68.343 Base-Backbone interact. energy: -0.779 local terms energy: -131.854746 where: bonds (distance) C4'-P energy: -42.468 bonds (distance) P-C4' energy: -40.510 flat angles C4'-P-C4' energy: -28.733 flat angles P-C4'-P energy: -21.789 tors. eta vs tors. theta energy: 1.646 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: 10, replica: 7 ===================================== Write number: 437 Temperature: 1.350000 Total energy: -197.364209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.364209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.364209 (E_RNA) where: Base-Base interactions energy: -66.227 where: short stacking energy: -34.912 Base-Backbone interact. energy: -1.876 local terms energy: -129.260580 where: bonds (distance) C4'-P energy: -36.761 bonds (distance) P-C4' energy: -45.696 flat angles C4'-P-C4' energy: -35.522 flat angles P-C4'-P energy: -18.794 tors. eta vs tors. theta energy: 7.512 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: 10 ===================================== Write number: 438 Temperature: 0.900000 Total energy: -759.410213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.410213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.410213 (E_RNA) where: Base-Base interactions energy: -521.696 where: short stacking energy: -216.505 Base-Backbone interact. energy: -0.643 local terms energy: -237.071154 where: bonds (distance) C4'-P energy: -47.901 bonds (distance) P-C4' energy: -46.051 flat angles C4'-P-C4' energy: -56.640 flat angles P-C4'-P energy: -31.286 tors. eta vs tors. theta energy: -55.193 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: 3 ===================================== Write number: 438 Temperature: 0.950000 Total energy: -749.405095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.405095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.405095 (E_RNA) where: Base-Base interactions energy: -505.872 where: short stacking energy: -220.964 Base-Backbone interact. energy: -1.484 local terms energy: -242.048965 where: bonds (distance) C4'-P energy: -44.382 bonds (distance) P-C4' energy: -43.021 flat angles C4'-P-C4' energy: -52.859 flat angles P-C4'-P energy: -32.464 tors. eta vs tors. theta energy: -69.323 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: 8 ===================================== Write number: 438 Temperature: 1.000000 Total energy: -732.131025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.131025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.131025 (E_RNA) where: Base-Base interactions energy: -485.039 where: short stacking energy: -211.837 Base-Backbone interact. energy: -0.437 local terms energy: -246.654374 where: bonds (distance) C4'-P energy: -49.738 bonds (distance) P-C4' energy: -44.974 flat angles C4'-P-C4' energy: -51.236 flat angles P-C4'-P energy: -33.485 tors. eta vs tors. theta energy: -67.222 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 438 Temperature: 1.050000 Total energy: -681.595055 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -681.595055 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -681.595055 (E_RNA) where: Base-Base interactions energy: -473.502 where: short stacking energy: -200.855 Base-Backbone interact. energy: -1.226 local terms energy: -206.866654 where: bonds (distance) C4'-P energy: -35.027 bonds (distance) P-C4' energy: -53.450 flat angles C4'-P-C4' energy: -41.542 flat angles P-C4'-P energy: -26.789 tors. eta vs tors. theta energy: -50.058 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 438 Temperature: 1.100000 Total energy: -653.832170 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.832170 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.832170 (E_RNA) where: Base-Base interactions energy: -441.889 where: short stacking energy: -178.077 Base-Backbone interact. energy: -0.092 local terms energy: -211.850461 where: bonds (distance) C4'-P energy: -39.517 bonds (distance) P-C4' energy: -41.492 flat angles C4'-P-C4' energy: -45.135 flat angles P-C4'-P energy: -26.409 tors. eta vs tors. theta energy: -59.298 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: 4 ===================================== Write number: 438 Temperature: 1.150000 Total energy: -573.251779 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.251779 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.251779 (E_RNA) where: Base-Base interactions energy: -380.081 where: short stacking energy: -162.536 Base-Backbone interact. energy: -1.871 local terms energy: -191.299668 where: bonds (distance) C4'-P energy: -39.106 bonds (distance) P-C4' energy: -36.076 flat angles C4'-P-C4' energy: -42.144 flat angles P-C4'-P energy: -27.864 tors. eta vs tors. theta energy: -46.110 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: 2 ===================================== Write number: 438 Temperature: 1.200000 Total energy: -637.501283 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.501283 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.501283 (E_RNA) where: Base-Base interactions energy: -449.776 where: short stacking energy: -193.793 Base-Backbone interact. energy: 1.835 local terms energy: -189.560245 where: bonds (distance) C4'-P energy: -36.773 bonds (distance) P-C4' energy: -37.961 flat angles C4'-P-C4' energy: -48.913 flat angles P-C4'-P energy: -23.999 tors. eta vs tors. theta energy: -41.914 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: 1 ===================================== Write number: 438 Temperature: 1.250000 Total energy: -394.997484 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -394.997484 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -394.997484 (E_RNA) where: Base-Base interactions energy: -222.188 where: short stacking energy: -110.207 Base-Backbone interact. energy: -0.395 local terms energy: -172.413747 where: bonds (distance) C4'-P energy: -44.665 bonds (distance) P-C4' energy: -35.408 flat angles C4'-P-C4' energy: -42.271 flat angles P-C4'-P energy: -29.876 tors. eta vs tors. theta energy: -20.195 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 438 Temperature: 1.300000 Total energy: -244.275213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.275213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.275213 (E_RNA) where: Base-Base interactions energy: -98.648 where: short stacking energy: -74.138 Base-Backbone interact. energy: 0.076 local terms energy: -145.702519 where: bonds (distance) C4'-P energy: -46.044 bonds (distance) P-C4' energy: -40.906 flat angles C4'-P-C4' energy: -40.138 flat angles P-C4'-P energy: -13.770 tors. eta vs tors. theta energy: -4.845 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: 5 ===================================== Write number: 438 Temperature: 1.350000 Total energy: -207.049900 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.049900 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.049900 (E_RNA) where: Base-Base interactions energy: -78.711 where: short stacking energy: -69.696 Base-Backbone interact. energy: 0.091 local terms energy: -128.429942 where: bonds (distance) C4'-P energy: -33.379 bonds (distance) P-C4' energy: -43.999 flat angles C4'-P-C4' energy: -31.714 flat angles P-C4'-P energy: -22.298 tors. eta vs tors. theta energy: 2.960 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 10 ===================================== Write number: 439 Temperature: 0.900000 Total energy: -749.030886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.030886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.030886 (E_RNA) where: Base-Base interactions energy: -516.818 where: short stacking energy: -214.206 Base-Backbone interact. energy: 0.483 local terms energy: -232.696230 where: bonds (distance) C4'-P energy: -46.380 bonds (distance) P-C4' energy: -44.682 flat angles C4'-P-C4' energy: -48.184 flat angles P-C4'-P energy: -33.229 tors. eta vs tors. theta energy: -60.221 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: 8 ===================================== Write number: 439 Temperature: 0.950000 Total energy: -746.773677 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.773677 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.773677 (E_RNA) where: Base-Base interactions energy: -517.532 where: short stacking energy: -219.897 Base-Backbone interact. energy: -0.289 local terms energy: -228.952473 where: bonds (distance) C4'-P energy: -36.610 bonds (distance) P-C4' energy: -36.443 flat angles C4'-P-C4' energy: -50.450 flat angles P-C4'-P energy: -37.544 tors. eta vs tors. theta energy: -67.906 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 439 Temperature: 1.000000 Total energy: -728.648908 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.648908 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.648908 (E_RNA) where: Base-Base interactions energy: -496.712 where: short stacking energy: -213.549 Base-Backbone interact. energy: -0.608 local terms energy: -231.329296 where: bonds (distance) C4'-P energy: -41.727 bonds (distance) P-C4' energy: -44.733 flat angles C4'-P-C4' energy: -49.319 flat angles P-C4'-P energy: -27.962 tors. eta vs tors. theta energy: -67.588 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: 4, replica: 6 ===================================== Write number: 439 Temperature: 1.050000 Total energy: -696.843843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -696.843843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -696.843843 (E_RNA) where: Base-Base interactions energy: -478.592 where: short stacking energy: -224.117 Base-Backbone interact. energy: -0.431 local terms energy: -217.821422 where: bonds (distance) C4'-P energy: -44.664 bonds (distance) P-C4' energy: -36.617 flat angles C4'-P-C4' energy: -50.622 flat angles P-C4'-P energy: -22.159 tors. eta vs tors. theta energy: -63.758 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: 439 Temperature: 1.100000 Total energy: -663.171877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.171877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.171877 (E_RNA) where: Base-Base interactions energy: -459.400 where: short stacking energy: -183.184 Base-Backbone interact. energy: -1.770 local terms energy: -202.002083 where: bonds (distance) C4'-P energy: -38.981 bonds (distance) P-C4' energy: -36.009 flat angles C4'-P-C4' energy: -38.688 flat angles P-C4'-P energy: -31.623 tors. eta vs tors. theta energy: -56.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 439 Temperature: 1.150000 Total energy: -616.607603 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -616.607603 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -616.607603 (E_RNA) where: Base-Base interactions energy: -428.392 where: short stacking energy: -183.687 Base-Backbone interact. energy: 2.173 local terms energy: -190.388762 where: bonds (distance) C4'-P energy: -33.995 bonds (distance) P-C4' energy: -33.559 flat angles C4'-P-C4' energy: -47.134 flat angles P-C4'-P energy: -27.333 tors. eta vs tors. theta energy: -48.368 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 439 Temperature: 1.200000 Total energy: -573.027973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -573.027973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -573.027973 (E_RNA) where: Base-Base interactions energy: -379.099 where: short stacking energy: -167.608 Base-Backbone interact. energy: 2.673 local terms energy: -196.601390 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -46.873 flat angles C4'-P-C4' energy: -40.863 flat angles P-C4'-P energy: -25.209 tors. eta vs tors. theta energy: -45.270 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 439 Temperature: 1.250000 Total energy: -246.682047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.682047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.682047 (E_RNA) where: Base-Base interactions energy: -102.404 where: short stacking energy: -71.746 Base-Backbone interact. energy: -1.666 local terms energy: -142.611954 where: bonds (distance) C4'-P energy: -41.483 bonds (distance) P-C4' energy: -46.865 flat angles C4'-P-C4' energy: -30.942 flat angles P-C4'-P energy: -23.194 tors. eta vs tors. theta energy: -0.129 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: 9, replica: 1 ===================================== Write number: 439 Temperature: 1.300000 Total energy: -369.141340 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.141340 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.141340 (E_RNA) where: Base-Base interactions energy: -224.447 where: short stacking energy: -98.040 Base-Backbone interact. energy: -0.166 local terms energy: -144.528412 where: bonds (distance) C4'-P energy: -37.876 bonds (distance) P-C4' energy: -26.997 flat angles C4'-P-C4' energy: -36.860 flat angles P-C4'-P energy: -23.837 tors. eta vs tors. theta energy: -18.957 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: 10, replica: 5 ===================================== Write number: 439 Temperature: 1.350000 Total energy: -204.554838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -204.554838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -204.554838 (E_RNA) where: Base-Base interactions energy: -73.840 where: short stacking energy: -72.422 Base-Backbone interact. energy: 1.597 local terms energy: -132.311521 where: bonds (distance) C4'-P energy: -42.194 bonds (distance) P-C4' energy: -42.954 flat angles C4'-P-C4' energy: -31.991 flat angles P-C4'-P energy: -12.085 tors. eta vs tors. theta energy: -3.088 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: 8 ===================================== Write number: 440 Temperature: 0.900000 Total energy: -768.336252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.336252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.336252 (E_RNA) where: Base-Base interactions energy: -531.730 where: short stacking energy: -245.261 Base-Backbone interact. energy: -0.342 local terms energy: -236.263501 where: bonds (distance) C4'-P energy: -42.233 bonds (distance) P-C4' energy: -42.247 flat angles C4'-P-C4' energy: -47.883 flat angles P-C4'-P energy: -33.372 tors. eta vs tors. theta energy: -70.529 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: 2, replica: 10 ===================================== Write number: 440 Temperature: 0.950000 Total energy: -760.386481 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.386481 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.386481 (E_RNA) where: Base-Base interactions energy: -527.717 where: short stacking energy: -204.408 Base-Backbone interact. energy: -1.661 local terms energy: -231.008209 where: bonds (distance) C4'-P energy: -43.687 bonds (distance) P-C4' energy: -48.844 flat angles C4'-P-C4' energy: -49.311 flat angles P-C4'-P energy: -34.186 tors. eta vs tors. theta energy: -54.980 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 440 Temperature: 1.000000 Total energy: -728.851988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.851988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.851988 (E_RNA) where: Base-Base interactions energy: -509.546 where: short stacking energy: -213.416 Base-Backbone interact. energy: -0.700 local terms energy: -218.606731 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -42.340 flat angles C4'-P-C4' energy: -44.756 flat angles P-C4'-P energy: -31.121 tors. eta vs tors. theta energy: -62.003 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: 4, replica: 6 ===================================== Write number: 440 Temperature: 1.050000 Total energy: -697.215953 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.215953 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.215953 (E_RNA) where: Base-Base interactions energy: -463.156 where: short stacking energy: -217.660 Base-Backbone interact. energy: -0.594 local terms energy: -233.465576 where: bonds (distance) C4'-P energy: -42.661 bonds (distance) P-C4' energy: -41.325 flat angles C4'-P-C4' energy: -46.921 flat angles P-C4'-P energy: -32.362 tors. eta vs tors. theta energy: -70.197 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: 5, replica: 9 ===================================== Write number: 440 Temperature: 1.100000 Total energy: -668.078236 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -668.078236 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -668.078236 (E_RNA) where: Base-Base interactions energy: -469.032 where: short stacking energy: -205.652 Base-Backbone interact. energy: -0.717 local terms energy: -198.328827 where: bonds (distance) C4'-P energy: -31.155 bonds (distance) P-C4' energy: -40.197 flat angles C4'-P-C4' energy: -46.972 flat angles P-C4'-P energy: -24.416 tors. eta vs tors. theta energy: -55.588 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: 2 ===================================== Write number: 440 Temperature: 1.150000 Total energy: -642.205147 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.205147 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.205147 (E_RNA) where: Base-Base interactions energy: -442.800 where: short stacking energy: -181.549 Base-Backbone interact. energy: -0.773 local terms energy: -198.631260 where: bonds (distance) C4'-P energy: -46.071 bonds (distance) P-C4' energy: -35.970 flat angles C4'-P-C4' energy: -47.936 flat angles P-C4'-P energy: -24.254 tors. eta vs tors. theta energy: -44.400 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: 4 ===================================== Write number: 440 Temperature: 1.200000 Total energy: -607.046755 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.046755 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.046755 (E_RNA) where: Base-Base interactions energy: -409.143 where: short stacking energy: -189.037 Base-Backbone interact. energy: -0.432 local terms energy: -197.472021 where: bonds (distance) C4'-P energy: -31.303 bonds (distance) P-C4' energy: -47.407 flat angles C4'-P-C4' energy: -36.642 flat angles P-C4'-P energy: -30.238 tors. eta vs tors. theta energy: -51.882 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: 8, replica: 7 ===================================== Write number: 440 Temperature: 1.250000 Total energy: -244.025074 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.025074 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.025074 (E_RNA) where: Base-Base interactions energy: -103.629 where: short stacking energy: -81.640 Base-Backbone interact. energy: 1.985 local terms energy: -142.381255 where: bonds (distance) C4'-P energy: -39.201 bonds (distance) P-C4' energy: -42.594 flat angles C4'-P-C4' energy: -36.857 flat angles P-C4'-P energy: -18.360 tors. eta vs tors. theta energy: -5.370 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: 9, replica: 1 ===================================== Write number: 440 Temperature: 1.300000 Total energy: -369.321816 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -369.321816 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -369.321816 (E_RNA) where: Base-Base interactions energy: -224.808 where: short stacking energy: -92.433 Base-Backbone interact. energy: -0.203 local terms energy: -144.311009 where: bonds (distance) C4'-P energy: -31.283 bonds (distance) P-C4' energy: -43.881 flat angles C4'-P-C4' energy: -37.001 flat angles P-C4'-P energy: -17.330 tors. eta vs tors. theta energy: -14.816 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 440 Temperature: 1.350000 Total energy: -202.095408 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.095408 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.095408 (E_RNA) where: Base-Base interactions energy: -59.419 where: short stacking energy: -48.377 Base-Backbone interact. energy: -0.369 local terms energy: -142.307730 where: bonds (distance) C4'-P energy: -38.000 bonds (distance) P-C4' energy: -43.784 flat angles C4'-P-C4' energy: -33.972 flat angles P-C4'-P energy: -24.913 tors. eta vs tors. theta energy: -1.639 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: 8 ===================================== Write number: 441 Temperature: 0.900000 Total energy: -775.531084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -775.531084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -775.531084 (E_RNA) where: Base-Base interactions energy: -537.209 where: short stacking energy: -247.579 Base-Backbone interact. energy: 0.062 local terms energy: -238.383903 where: bonds (distance) C4'-P energy: -39.324 bonds (distance) P-C4' energy: -38.788 flat angles C4'-P-C4' energy: -54.715 flat angles P-C4'-P energy: -37.901 tors. eta vs tors. theta energy: -67.657 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: 3 ===================================== Write number: 441 Temperature: 0.950000 Total energy: -747.709260 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.709260 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.709260 (E_RNA) where: Base-Base interactions energy: -512.252 where: short stacking energy: -222.318 Base-Backbone interact. energy: 0.037 local terms energy: -235.494521 where: bonds (distance) C4'-P energy: -44.807 bonds (distance) P-C4' energy: -38.315 flat angles C4'-P-C4' energy: -51.573 flat angles P-C4'-P energy: -28.721 tors. eta vs tors. theta energy: -72.078 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: 3, replica: 10 ===================================== Write number: 441 Temperature: 1.000000 Total energy: -742.798653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.798653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.798653 (E_RNA) where: Base-Base interactions energy: -517.411 where: short stacking energy: -208.083 Base-Backbone interact. energy: -1.838 local terms energy: -223.549640 where: bonds (distance) C4'-P energy: -43.128 bonds (distance) P-C4' energy: -39.282 flat angles C4'-P-C4' energy: -51.493 flat angles P-C4'-P energy: -30.810 tors. eta vs tors. theta energy: -58.837 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: 4, replica: 9 ===================================== Write number: 441 Temperature: 1.050000 Total energy: -691.009693 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.009693 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.009693 (E_RNA) where: Base-Base interactions energy: -486.520 where: short stacking energy: -198.341 Base-Backbone interact. energy: -1.372 local terms energy: -203.118284 where: bonds (distance) C4'-P energy: -38.189 bonds (distance) P-C4' energy: -39.625 flat angles C4'-P-C4' energy: -47.634 flat angles P-C4'-P energy: -30.373 tors. eta vs tors. theta energy: -47.297 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: 5, replica: 6 ===================================== Write number: 441 Temperature: 1.100000 Total energy: -659.758245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.758245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.758245 (E_RNA) where: Base-Base interactions energy: -445.644 where: short stacking energy: -198.875 Base-Backbone interact. energy: -0.328 local terms energy: -213.786798 where: bonds (distance) C4'-P energy: -37.759 bonds (distance) P-C4' energy: -48.719 flat angles C4'-P-C4' energy: -38.134 flat angles P-C4'-P energy: -26.642 tors. eta vs tors. theta energy: -62.533 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: 2 ===================================== Write number: 441 Temperature: 1.150000 Total energy: -628.144614 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.144614 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.144614 (E_RNA) where: Base-Base interactions energy: -426.667 where: short stacking energy: -181.225 Base-Backbone interact. energy: 3.571 local terms energy: -205.048963 where: bonds (distance) C4'-P energy: -40.618 bonds (distance) P-C4' energy: -37.273 flat angles C4'-P-C4' energy: -46.402 flat angles P-C4'-P energy: -26.072 tors. eta vs tors. theta energy: -54.683 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: 4 ===================================== Write number: 441 Temperature: 1.200000 Total energy: -570.282653 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -570.282653 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -570.282653 (E_RNA) where: Base-Base interactions energy: -380.003 where: short stacking energy: -163.820 Base-Backbone interact. energy: -0.830 local terms energy: -189.449782 where: bonds (distance) C4'-P energy: -44.031 bonds (distance) P-C4' energy: -44.751 flat angles C4'-P-C4' energy: -35.050 flat angles P-C4'-P energy: -19.214 tors. eta vs tors. theta energy: -46.404 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: 8, replica: 1 ===================================== Write number: 441 Temperature: 1.250000 Total energy: -292.376497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -292.376497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -292.376497 (E_RNA) where: Base-Base interactions energy: -129.513 where: short stacking energy: -92.716 Base-Backbone interact. energy: -0.351 local terms energy: -162.512258 where: bonds (distance) C4'-P energy: -33.815 bonds (distance) P-C4' energy: -50.604 flat angles C4'-P-C4' energy: -44.370 flat angles P-C4'-P energy: -28.632 tors. eta vs tors. theta energy: -5.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 441 Temperature: 1.300000 Total energy: -221.697686 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.697686 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.697686 (E_RNA) where: Base-Base interactions energy: -81.374 where: short stacking energy: -78.810 Base-Backbone interact. energy: -1.258 local terms energy: -139.065674 where: bonds (distance) C4'-P energy: -37.255 bonds (distance) P-C4' energy: -41.585 flat angles C4'-P-C4' energy: -32.118 flat angles P-C4'-P energy: -27.797 tors. eta vs tors. theta energy: -0.311 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: 10, replica: 5 ===================================== Write number: 441 Temperature: 1.350000 Total energy: -195.982553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -195.982553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -195.982553 (E_RNA) where: Base-Base interactions energy: -82.590 where: short stacking energy: -69.482 Base-Backbone interact. energy: -0.646 local terms energy: -112.746823 where: bonds (distance) C4'-P energy: -29.888 bonds (distance) P-C4' energy: -33.768 flat angles C4'-P-C4' energy: -33.583 flat angles P-C4'-P energy: -12.227 tors. eta vs tors. theta energy: -3.281 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: 1, replica: 3 ===================================== Write number: 442 Temperature: 0.900000 Total energy: -793.178926 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -793.178926 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -793.178926 (E_RNA) where: Base-Base interactions energy: -550.268 where: short stacking energy: -234.808 Base-Backbone interact. energy: -1.348 local terms energy: -241.563390 where: bonds (distance) C4'-P energy: -43.392 bonds (distance) P-C4' energy: -45.946 flat angles C4'-P-C4' energy: -53.120 flat angles P-C4'-P energy: -32.805 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: 2, replica: 8 ===================================== Write number: 442 Temperature: 0.950000 Total energy: -748.246580 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.246580 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.246580 (E_RNA) where: Base-Base interactions energy: -498.685 where: short stacking energy: -219.151 Base-Backbone interact. energy: -0.657 local terms energy: -248.904409 where: bonds (distance) C4'-P energy: -45.840 bonds (distance) P-C4' energy: -49.585 flat angles C4'-P-C4' energy: -54.347 flat angles P-C4'-P energy: -36.280 tors. eta vs tors. theta energy: -62.853 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: 10 ===================================== Write number: 442 Temperature: 1.000000 Total energy: -723.167504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.167504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.167504 (E_RNA) where: Base-Base interactions energy: -509.851 where: short stacking energy: -203.296 Base-Backbone interact. energy: -1.741 local terms energy: -211.576177 where: bonds (distance) C4'-P energy: -41.701 bonds (distance) P-C4' energy: -36.466 flat angles C4'-P-C4' energy: -45.263 flat angles P-C4'-P energy: -30.174 tors. eta vs tors. theta energy: -57.972 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: 4, replica: 9 ===================================== Write number: 442 Temperature: 1.050000 Total energy: -694.230161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.230161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.230161 (E_RNA) where: Base-Base interactions energy: -474.469 where: short stacking energy: -219.879 Base-Backbone interact. energy: 0.893 local terms energy: -220.654633 where: bonds (distance) C4'-P energy: -44.379 bonds (distance) P-C4' energy: -43.764 flat angles C4'-P-C4' energy: -48.100 flat angles P-C4'-P energy: -25.739 tors. eta vs tors. theta energy: -58.673 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: 5, replica: 2 ===================================== Write number: 442 Temperature: 1.100000 Total energy: -667.750918 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -667.750918 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -667.750918 (E_RNA) where: Base-Base interactions energy: -453.566 where: short stacking energy: -197.467 Base-Backbone interact. energy: -1.034 local terms energy: -213.150367 where: bonds (distance) C4'-P energy: -39.291 bonds (distance) P-C4' energy: -33.392 flat angles C4'-P-C4' energy: -50.195 flat angles P-C4'-P energy: -35.624 tors. eta vs tors. theta energy: -54.647 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: 6, replica: 6 ===================================== Write number: 442 Temperature: 1.150000 Total energy: -592.058973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.058973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.058973 (E_RNA) where: Base-Base interactions energy: -387.638 where: short stacking energy: -187.266 Base-Backbone interact. energy: 0.114 local terms energy: -204.534600 where: bonds (distance) C4'-P energy: -31.300 bonds (distance) P-C4' energy: -45.618 flat angles C4'-P-C4' energy: -47.584 flat angles P-C4'-P energy: -29.127 tors. eta vs tors. theta energy: -50.905 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: 7, replica: 4 ===================================== Write number: 442 Temperature: 1.200000 Total energy: -546.787675 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -546.787675 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -546.787675 (E_RNA) where: Base-Base interactions energy: -351.874 where: short stacking energy: -158.886 Base-Backbone interact. energy: -0.702 local terms energy: -194.211388 where: bonds (distance) C4'-P energy: -37.539 bonds (distance) P-C4' energy: -45.729 flat angles C4'-P-C4' energy: -39.119 flat angles P-C4'-P energy: -30.370 tors. eta vs tors. theta energy: -41.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 442 Temperature: 1.250000 Total energy: -252.998530 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -252.998530 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -252.998530 (E_RNA) where: Base-Base interactions energy: -102.421 where: short stacking energy: -73.910 Base-Backbone interact. energy: -0.686 local terms energy: -149.891536 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -46.149 flat angles C4'-P-C4' energy: -43.076 flat angles P-C4'-P energy: -19.954 tors. eta vs tors. theta energy: -2.809 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: 9, replica: 7 ===================================== Write number: 442 Temperature: 1.300000 Total energy: -213.504445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -213.504445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -213.504445 (E_RNA) where: Base-Base interactions energy: -90.212 where: short stacking energy: -68.820 Base-Backbone interact. energy: -0.606 local terms energy: -122.687215 where: bonds (distance) C4'-P energy: -40.682 bonds (distance) P-C4' energy: -37.758 flat angles C4'-P-C4' energy: -26.786 flat angles P-C4'-P energy: -18.283 tors. eta vs tors. theta energy: 0.822 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: 10, replica: 5 ===================================== Write number: 442 Temperature: 1.350000 Total energy: -190.780739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -190.780739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -190.780739 (E_RNA) where: Base-Base interactions energy: -59.468 where: short stacking energy: -49.936 Base-Backbone interact. energy: -1.420 local terms energy: -129.892686 where: bonds (distance) C4'-P energy: -36.541 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -37.417 flat angles P-C4'-P energy: -26.951 tors. eta vs tors. theta energy: 7.478 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 443 Temperature: 0.900000 Total energy: -786.985457 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.985457 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.985457 (E_RNA) where: Base-Base interactions energy: -528.215 where: short stacking energy: -227.349 Base-Backbone interact. energy: -0.937 local terms energy: -257.833618 where: bonds (distance) C4'-P energy: -49.945 bonds (distance) P-C4' energy: -52.312 flat angles C4'-P-C4' energy: -48.390 flat angles P-C4'-P energy: -37.216 tors. eta vs tors. theta energy: -69.972 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: 2, replica: 10 ===================================== Write number: 443 Temperature: 0.950000 Total energy: -745.465781 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.465781 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.465781 (E_RNA) where: Base-Base interactions energy: -507.175 where: short stacking energy: -208.258 Base-Backbone interact. energy: -0.619 local terms energy: -237.671951 where: bonds (distance) C4'-P energy: -46.558 bonds (distance) P-C4' energy: -50.509 flat angles C4'-P-C4' energy: -50.112 flat angles P-C4'-P energy: -33.076 tors. eta vs tors. theta energy: -57.417 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: 8 ===================================== Write number: 443 Temperature: 1.000000 Total energy: -726.306560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.306560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.306560 (E_RNA) where: Base-Base interactions energy: -491.821 where: short stacking energy: -211.374 Base-Backbone interact. energy: -1.211 local terms energy: -233.274759 where: bonds (distance) C4'-P energy: -38.408 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -53.353 flat angles P-C4'-P energy: -35.817 tors. eta vs tors. theta energy: -65.596 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: 4, replica: 9 ===================================== Write number: 443 Temperature: 1.050000 Total energy: -697.366182 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -697.366182 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -697.366182 (E_RNA) where: Base-Base interactions energy: -472.354 where: short stacking energy: -216.884 Base-Backbone interact. energy: -0.211 local terms energy: -224.800793 where: bonds (distance) C4'-P energy: -41.633 bonds (distance) P-C4' energy: -39.629 flat angles C4'-P-C4' energy: -46.041 flat angles P-C4'-P energy: -33.841 tors. eta vs tors. theta energy: -63.656 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: 5, replica: 2 ===================================== Write number: 443 Temperature: 1.100000 Total energy: -656.725362 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.725362 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.725362 (E_RNA) where: Base-Base interactions energy: -444.998 where: short stacking energy: -193.185 Base-Backbone interact. energy: 1.956 local terms energy: -213.682941 where: bonds (distance) C4'-P energy: -47.675 bonds (distance) P-C4' energy: -43.059 flat angles C4'-P-C4' energy: -45.547 flat angles P-C4'-P energy: -31.572 tors. eta vs tors. theta energy: -45.830 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: 6, replica: 6 ===================================== Write number: 443 Temperature: 1.150000 Total energy: -577.259604 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -577.259604 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -577.259604 (E_RNA) where: Base-Base interactions energy: -370.771 where: short stacking energy: -164.269 Base-Backbone interact. energy: 3.208 local terms energy: -209.696435 where: bonds (distance) C4'-P energy: -40.068 bonds (distance) P-C4' energy: -45.081 flat angles C4'-P-C4' energy: -49.593 flat angles P-C4'-P energy: -33.604 tors. eta vs tors. theta energy: -41.351 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 443 Temperature: 1.200000 Total energy: -486.636522 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -486.636522 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -486.636522 (E_RNA) where: Base-Base interactions energy: -322.176 where: short stacking energy: -154.467 Base-Backbone interact. energy: -0.383 local terms energy: -164.077445 where: bonds (distance) C4'-P energy: -35.601 bonds (distance) P-C4' energy: -36.462 flat angles C4'-P-C4' energy: -39.389 flat angles P-C4'-P energy: -21.541 tors. eta vs tors. theta energy: -31.084 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: 7 ===================================== Write number: 443 Temperature: 1.250000 Total energy: -295.455626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.455626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.455626 (E_RNA) where: Base-Base interactions energy: -155.069 where: short stacking energy: -95.085 Base-Backbone interact. energy: 1.500 local terms energy: -141.886716 where: bonds (distance) C4'-P energy: -32.699 bonds (distance) P-C4' energy: -32.339 flat angles C4'-P-C4' energy: -28.830 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -18.370 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: 9, replica: 1 ===================================== Write number: 443 Temperature: 1.300000 Total energy: -210.017977 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.017977 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.017977 (E_RNA) where: Base-Base interactions energy: -71.465 where: short stacking energy: -68.694 Base-Backbone interact. energy: -1.100 local terms energy: -137.453354 where: bonds (distance) C4'-P energy: -42.798 bonds (distance) P-C4' energy: -34.049 flat angles C4'-P-C4' energy: -33.737 flat angles P-C4'-P energy: -20.579 tors. eta vs tors. theta energy: -6.289 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: 5 ===================================== Write number: 443 Temperature: 1.350000 Total energy: -238.862833 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -238.862833 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -238.862833 (E_RNA) where: Base-Base interactions energy: -104.281 where: short stacking energy: -74.563 Base-Backbone interact. energy: 0.920 local terms energy: -135.502569 where: bonds (distance) C4'-P energy: -33.652 bonds (distance) P-C4' energy: -36.167 flat angles C4'-P-C4' energy: -42.029 flat angles P-C4'-P energy: -17.257 tors. eta vs tors. theta energy: -6.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 444 Temperature: 0.900000 Total energy: -770.540246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.540246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.540246 (E_RNA) where: Base-Base interactions energy: -535.204 where: short stacking energy: -226.296 Base-Backbone interact. energy: -0.560 local terms energy: -234.775878 where: bonds (distance) C4'-P energy: -48.365 bonds (distance) P-C4' energy: -38.849 flat angles C4'-P-C4' energy: -44.854 flat angles P-C4'-P energy: -39.159 tors. eta vs tors. theta energy: -63.549 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: 10 ===================================== Write number: 444 Temperature: 0.950000 Total energy: -744.278186 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -744.278186 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -744.278186 (E_RNA) where: Base-Base interactions energy: -509.059 where: short stacking energy: -221.245 Base-Backbone interact. energy: -0.781 local terms energy: -234.438395 where: bonds (distance) C4'-P energy: -47.574 bonds (distance) P-C4' energy: -47.823 flat angles C4'-P-C4' energy: -47.335 flat angles P-C4'-P energy: -27.614 tors. eta vs tors. theta energy: -64.092 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: 8 ===================================== Write number: 444 Temperature: 1.000000 Total energy: -745.505119 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.505119 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.505119 (E_RNA) where: Base-Base interactions energy: -499.982 where: short stacking energy: -219.759 Base-Backbone interact. energy: -0.578 local terms energy: -244.945016 where: bonds (distance) C4'-P energy: -45.492 bonds (distance) P-C4' energy: -45.433 flat angles C4'-P-C4' energy: -55.059 flat angles P-C4'-P energy: -32.068 tors. eta vs tors. theta energy: -66.894 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: 4, replica: 9 ===================================== Write number: 444 Temperature: 1.050000 Total energy: -695.895594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.895594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.895594 (E_RNA) where: Base-Base interactions energy: -476.354 where: short stacking energy: -211.948 Base-Backbone interact. energy: -0.756 local terms energy: -218.785976 where: bonds (distance) C4'-P energy: -47.004 bonds (distance) P-C4' energy: -42.390 flat angles C4'-P-C4' energy: -45.468 flat angles P-C4'-P energy: -28.044 tors. eta vs tors. theta energy: -55.879 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 444 Temperature: 1.100000 Total energy: -659.270627 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.270627 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.270627 (E_RNA) where: Base-Base interactions energy: -458.275 where: short stacking energy: -187.566 Base-Backbone interact. energy: 1.362 local terms energy: -202.358512 where: bonds (distance) C4'-P energy: -42.231 bonds (distance) P-C4' energy: -34.707 flat angles C4'-P-C4' energy: -36.417 flat angles P-C4'-P energy: -40.638 tors. eta vs tors. theta energy: -48.364 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 444 Temperature: 1.150000 Total energy: -581.208517 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -581.208517 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -581.208517 (E_RNA) where: Base-Base interactions energy: -380.429 where: short stacking energy: -154.427 Base-Backbone interact. energy: -0.203 local terms energy: -200.576902 where: bonds (distance) C4'-P energy: -42.738 bonds (distance) P-C4' energy: -51.363 flat angles C4'-P-C4' energy: -40.513 flat angles P-C4'-P energy: -21.110 tors. eta vs tors. theta energy: -44.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 444 Temperature: 1.200000 Total energy: -427.276758 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -427.276758 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -427.276758 (E_RNA) where: Base-Base interactions energy: -262.457 where: short stacking energy: -116.419 Base-Backbone interact. energy: -0.607 local terms energy: -164.212981 where: bonds (distance) C4'-P energy: -43.487 bonds (distance) P-C4' energy: -43.251 flat angles C4'-P-C4' energy: -35.081 flat angles P-C4'-P energy: -24.601 tors. eta vs tors. theta energy: -17.793 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: 8, replica: 7 ===================================== Write number: 444 Temperature: 1.250000 Total energy: -295.140120 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -295.140120 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -295.140120 (E_RNA) where: Base-Base interactions energy: -138.375 where: short stacking energy: -81.083 Base-Backbone interact. energy: -1.032 local terms energy: -155.733250 where: bonds (distance) C4'-P energy: -39.852 bonds (distance) P-C4' energy: -45.076 flat angles C4'-P-C4' energy: -38.704 flat angles P-C4'-P energy: -19.116 tors. eta vs tors. theta energy: -12.985 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: 444 Temperature: 1.300000 Total energy: -272.963792 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.963792 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.963792 (E_RNA) where: Base-Base interactions energy: -130.408 where: short stacking energy: -84.929 Base-Backbone interact. energy: -0.881 local terms energy: -141.674879 where: bonds (distance) C4'-P energy: -34.584 bonds (distance) P-C4' energy: -34.302 flat angles C4'-P-C4' energy: -32.045 flat angles P-C4'-P energy: -25.235 tors. eta vs tors. theta energy: -15.509 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: 1 ===================================== Write number: 444 Temperature: 1.350000 Total energy: -201.126764 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.126764 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.126764 (E_RNA) where: Base-Base interactions energy: -61.148 where: short stacking energy: -57.204 Base-Backbone interact. energy: -0.047 local terms energy: -139.931648 where: bonds (distance) C4'-P energy: -40.167 bonds (distance) P-C4' energy: -45.545 flat angles C4'-P-C4' energy: -30.565 flat angles P-C4'-P energy: -17.797 tors. eta vs tors. theta energy: -5.857 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: 1, replica: 3 ===================================== Write number: 445 Temperature: 0.900000 Total energy: -778.692304 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.692304 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.692304 (E_RNA) where: Base-Base interactions energy: -541.998 where: short stacking energy: -224.203 Base-Backbone interact. energy: -1.838 local terms energy: -234.856224 where: bonds (distance) C4'-P energy: -42.145 bonds (distance) P-C4' energy: -48.801 flat angles C4'-P-C4' energy: -51.144 flat angles P-C4'-P energy: -24.727 tors. eta vs tors. theta energy: -68.039 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 445 Temperature: 0.950000 Total energy: -742.973628 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.973628 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.973628 (E_RNA) where: Base-Base interactions energy: -507.034 where: short stacking energy: -226.981 Base-Backbone interact. energy: 0.718 local terms energy: -236.657790 where: bonds (distance) C4'-P energy: -38.156 bonds (distance) P-C4' energy: -45.026 flat angles C4'-P-C4' energy: -49.394 flat angles P-C4'-P energy: -38.214 tors. eta vs tors. theta energy: -65.868 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: 3, replica: 10 ===================================== Write number: 445 Temperature: 1.000000 Total energy: -720.134702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -720.134702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -720.134702 (E_RNA) where: Base-Base interactions energy: -504.853 where: short stacking energy: -199.623 Base-Backbone interact. energy: -0.753 local terms energy: -214.528305 where: bonds (distance) C4'-P energy: -36.176 bonds (distance) P-C4' energy: -51.213 flat angles C4'-P-C4' energy: -47.399 flat angles P-C4'-P energy: -29.649 tors. eta vs tors. theta energy: -50.092 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 445 Temperature: 1.050000 Total energy: -710.568150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.568150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.568150 (E_RNA) where: Base-Base interactions energy: -495.530 where: short stacking energy: -211.376 Base-Backbone interact. energy: -0.536 local terms energy: -214.502400 where: bonds (distance) C4'-P energy: -42.545 bonds (distance) P-C4' energy: -34.967 flat angles C4'-P-C4' energy: -42.880 flat angles P-C4'-P energy: -33.403 tors. eta vs tors. theta energy: -60.709 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: 5, replica: 2 ===================================== Write number: 445 Temperature: 1.100000 Total energy: -656.255984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.255984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.255984 (E_RNA) where: Base-Base interactions energy: -447.875 where: short stacking energy: -179.734 Base-Backbone interact. energy: 0.948 local terms energy: -209.329143 where: bonds (distance) C4'-P energy: -37.904 bonds (distance) P-C4' energy: -47.454 flat angles C4'-P-C4' energy: -47.011 flat angles P-C4'-P energy: -33.549 tors. eta vs tors. theta energy: -43.411 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: 6, replica: 6 ===================================== Write number: 445 Temperature: 1.150000 Total energy: -606.361638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -606.361638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -606.361638 (E_RNA) where: Base-Base interactions energy: -407.236 where: short stacking energy: -200.544 Base-Backbone interact. energy: -0.028 local terms energy: -199.097141 where: bonds (distance) C4'-P energy: -31.178 bonds (distance) P-C4' energy: -35.870 flat angles C4'-P-C4' energy: -48.532 flat angles P-C4'-P energy: -22.779 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: 7, replica: 4 ===================================== Write number: 445 Temperature: 1.200000 Total energy: -462.930213 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -462.930213 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -462.930213 (E_RNA) where: Base-Base interactions energy: -293.055 where: short stacking energy: -118.207 Base-Backbone interact. energy: 0.435 local terms energy: -170.310210 where: bonds (distance) C4'-P energy: -40.500 bonds (distance) P-C4' energy: -41.632 flat angles C4'-P-C4' energy: -46.321 flat angles P-C4'-P energy: -17.293 tors. eta vs tors. theta energy: -24.564 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: 7 ===================================== Write number: 445 Temperature: 1.250000 Total energy: -275.724373 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -275.724373 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -275.724373 (E_RNA) where: Base-Base interactions energy: -134.686 where: short stacking energy: -73.043 Base-Backbone interact. energy: 0.385 local terms energy: -141.422871 where: bonds (distance) C4'-P energy: -41.144 bonds (distance) P-C4' energy: -41.100 flat angles C4'-P-C4' energy: -32.128 flat angles P-C4'-P energy: -28.918 tors. eta vs tors. theta energy: 1.868 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: 9, replica: 5 ===================================== Write number: 445 Temperature: 1.300000 Total energy: -299.586105 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.586105 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.586105 (E_RNA) where: Base-Base interactions energy: -176.395 where: short stacking energy: -86.036 Base-Backbone interact. energy: 2.160 local terms energy: -125.350906 where: bonds (distance) C4'-P energy: -20.792 bonds (distance) P-C4' energy: -41.887 flat angles C4'-P-C4' energy: -41.013 flat angles P-C4'-P energy: -17.339 tors. eta vs tors. theta energy: -4.320 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: 1 ===================================== Write number: 445 Temperature: 1.350000 Total energy: -223.806882 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.806882 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.806882 (E_RNA) where: Base-Base interactions energy: -92.275 where: short stacking energy: -57.762 Base-Backbone interact. energy: -1.019 local terms energy: -130.513229 where: bonds (distance) C4'-P energy: -41.299 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -29.534 flat angles P-C4'-P energy: -21.720 tors. eta vs tors. theta energy: 5.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 446 Temperature: 0.900000 Total energy: -768.317558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -768.317558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -768.317558 (E_RNA) where: Base-Base interactions energy: -520.977 where: short stacking energy: -210.762 Base-Backbone interact. energy: -2.185 local terms energy: -245.156312 where: bonds (distance) C4'-P energy: -47.818 bonds (distance) P-C4' energy: -49.241 flat angles C4'-P-C4' energy: -45.630 flat angles P-C4'-P energy: -33.820 tors. eta vs tors. theta energy: -68.648 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 446 Temperature: 0.950000 Total energy: -753.044310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.044310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.044310 (E_RNA) where: Base-Base interactions energy: -503.991 where: short stacking energy: -225.665 Base-Backbone interact. energy: -0.006 local terms energy: -249.046908 where: bonds (distance) C4'-P energy: -42.102 bonds (distance) P-C4' energy: -46.130 flat angles C4'-P-C4' energy: -51.254 flat angles P-C4'-P energy: -39.045 tors. eta vs tors. theta energy: -70.516 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: 3, replica: 10 ===================================== Write number: 446 Temperature: 1.000000 Total energy: -710.231305 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.231305 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.231305 (E_RNA) where: Base-Base interactions energy: -493.389 where: short stacking energy: -204.828 Base-Backbone interact. energy: -0.057 local terms energy: -216.784974 where: bonds (distance) C4'-P energy: -46.567 bonds (distance) P-C4' energy: -39.631 flat angles C4'-P-C4' energy: -48.996 flat angles P-C4'-P energy: -26.339 tors. eta vs tors. theta energy: -55.252 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: 4, replica: 9 ===================================== Write number: 446 Temperature: 1.050000 Total energy: -680.993655 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.993655 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.993655 (E_RNA) where: Base-Base interactions energy: -470.281 where: short stacking energy: -203.919 Base-Backbone interact. energy: -0.988 local terms energy: -209.724968 where: bonds (distance) C4'-P energy: -41.009 bonds (distance) P-C4' energy: -42.756 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -21.507 tors. eta vs tors. theta energy: -56.549 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 446 Temperature: 1.100000 Total energy: -663.325229 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.325229 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.325229 (E_RNA) where: Base-Base interactions energy: -466.061 where: short stacking energy: -191.255 Base-Backbone interact. energy: -0.926 local terms energy: -196.338681 where: bonds (distance) C4'-P energy: -37.406 bonds (distance) P-C4' energy: -40.006 flat angles C4'-P-C4' energy: -42.258 flat angles P-C4'-P energy: -35.294 tors. eta vs tors. theta energy: -41.375 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 446 Temperature: 1.150000 Total energy: -617.001150 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.001150 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.001150 (E_RNA) where: Base-Base interactions energy: -413.470 where: short stacking energy: -190.989 Base-Backbone interact. energy: 5.910 local terms energy: -209.441414 where: bonds (distance) C4'-P energy: -38.117 bonds (distance) P-C4' energy: -47.129 flat angles C4'-P-C4' energy: -41.514 flat angles P-C4'-P energy: -21.711 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: 7, replica: 4 ===================================== Write number: 446 Temperature: 1.200000 Total energy: -464.397335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -464.397335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -464.397335 (E_RNA) where: Base-Base interactions energy: -287.625 where: short stacking energy: -126.024 Base-Backbone interact. energy: 2.234 local terms energy: -179.006933 where: bonds (distance) C4'-P energy: -32.003 bonds (distance) P-C4' energy: -44.954 flat angles C4'-P-C4' energy: -45.788 flat angles P-C4'-P energy: -31.919 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: 446 Temperature: 1.250000 Total energy: -272.753600 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.753600 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.753600 (E_RNA) where: Base-Base interactions energy: -130.408 where: short stacking energy: -87.095 Base-Backbone interact. energy: 0.164 local terms energy: -142.509608 where: bonds (distance) C4'-P energy: -36.235 bonds (distance) P-C4' energy: -47.473 flat angles C4'-P-C4' energy: -32.680 flat angles P-C4'-P energy: -20.167 tors. eta vs tors. theta energy: -5.954 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: 9, replica: 1 ===================================== Write number: 446 Temperature: 1.300000 Total energy: -251.370072 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.370072 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.370072 (E_RNA) where: Base-Base interactions energy: -124.376 where: short stacking energy: -75.223 Base-Backbone interact. energy: -0.267 local terms energy: -126.727018 where: bonds (distance) C4'-P energy: -34.090 bonds (distance) P-C4' energy: -49.539 flat angles C4'-P-C4' energy: -30.531 flat angles P-C4'-P energy: -17.473 tors. eta vs tors. theta energy: 4.906 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: 10, replica: 5 ===================================== Write number: 446 Temperature: 1.350000 Total energy: -272.774884 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.774884 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.774884 (E_RNA) where: Base-Base interactions energy: -138.185 where: short stacking energy: -68.624 Base-Backbone interact. energy: 0.840 local terms energy: -135.430347 where: bonds (distance) C4'-P energy: -32.853 bonds (distance) P-C4' energy: -41.231 flat angles C4'-P-C4' energy: -33.356 flat angles P-C4'-P energy: -20.434 tors. eta vs tors. theta energy: -7.557 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: 1, replica: 3 ===================================== Write number: 447 Temperature: 0.900000 Total energy: -771.314081 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.314081 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.314081 (E_RNA) where: Base-Base interactions energy: -532.109 where: short stacking energy: -228.333 Base-Backbone interact. energy: -0.713 local terms energy: -238.492815 where: bonds (distance) C4'-P energy: -43.027 bonds (distance) P-C4' energy: -44.893 flat angles C4'-P-C4' energy: -52.467 flat angles P-C4'-P energy: -34.699 tors. eta vs tors. theta energy: -63.406 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: 8 ===================================== Write number: 447 Temperature: 0.950000 Total energy: -753.161117 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.161117 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.161117 (E_RNA) where: Base-Base interactions energy: -514.545 where: short stacking energy: -224.261 Base-Backbone interact. energy: -0.196 local terms energy: -238.419604 where: bonds (distance) C4'-P energy: -48.676 bonds (distance) P-C4' energy: -37.282 flat angles C4'-P-C4' energy: -48.039 flat angles P-C4'-P energy: -33.545 tors. eta vs tors. theta energy: -70.878 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 447 Temperature: 1.000000 Total energy: -706.941306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.941306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.941306 (E_RNA) where: Base-Base interactions energy: -485.743 where: short stacking energy: -188.803 Base-Backbone interact. energy: -0.764 local terms energy: -220.434882 where: bonds (distance) C4'-P energy: -46.663 bonds (distance) P-C4' energy: -52.243 flat angles C4'-P-C4' energy: -39.153 flat angles P-C4'-P energy: -32.927 tors. eta vs tors. theta energy: -49.449 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: 4, replica: 9 ===================================== Write number: 447 Temperature: 1.050000 Total energy: -676.250448 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.250448 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.250448 (E_RNA) where: Base-Base interactions energy: -469.131 where: short stacking energy: -206.327 Base-Backbone interact. energy: -0.451 local terms energy: -206.668495 where: bonds (distance) C4'-P energy: -42.166 bonds (distance) P-C4' energy: -42.199 flat angles C4'-P-C4' energy: -40.653 flat angles P-C4'-P energy: -33.331 tors. eta vs tors. theta energy: -48.319 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: 2 ===================================== Write number: 447 Temperature: 1.100000 Total energy: -691.317453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -691.317453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -691.317453 (E_RNA) where: Base-Base interactions energy: -471.804 where: short stacking energy: -195.295 Base-Backbone interact. energy: 0.037 local terms energy: -219.551154 where: bonds (distance) C4'-P energy: -42.283 bonds (distance) P-C4' energy: -43.551 flat angles C4'-P-C4' energy: -53.109 flat angles P-C4'-P energy: -31.311 tors. eta vs tors. theta energy: -49.297 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 6 ===================================== Write number: 447 Temperature: 1.150000 Total energy: -630.367866 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.367866 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.367866 (E_RNA) where: Base-Base interactions energy: -413.782 where: short stacking energy: -195.518 Base-Backbone interact. energy: -0.598 local terms energy: -215.987804 where: bonds (distance) C4'-P energy: -43.171 bonds (distance) P-C4' energy: -40.980 flat angles C4'-P-C4' energy: -44.032 flat angles P-C4'-P energy: -32.586 tors. eta vs tors. theta energy: -55.218 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: 7, replica: 4 ===================================== Write number: 447 Temperature: 1.200000 Total energy: -497.896267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -497.896267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -497.896267 (E_RNA) where: Base-Base interactions energy: -312.667 where: short stacking energy: -155.843 Base-Backbone interact. energy: -0.712 local terms energy: -184.517088 where: bonds (distance) C4'-P energy: -40.860 bonds (distance) P-C4' energy: -35.742 flat angles C4'-P-C4' energy: -42.765 flat angles P-C4'-P energy: -30.348 tors. eta vs tors. theta energy: -34.801 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 447 Temperature: 1.250000 Total energy: -284.226145 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -284.226145 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -284.226145 (E_RNA) where: Base-Base interactions energy: -135.627 where: short stacking energy: -81.073 Base-Backbone interact. energy: 1.625 local terms energy: -150.223530 where: bonds (distance) C4'-P energy: -43.416 bonds (distance) P-C4' energy: -41.335 flat angles C4'-P-C4' energy: -43.366 flat angles P-C4'-P energy: -18.216 tors. eta vs tors. theta energy: -3.891 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 447 Temperature: 1.300000 Total energy: -232.458473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.458473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.458473 (E_RNA) where: Base-Base interactions energy: -95.865 where: short stacking energy: -73.999 Base-Backbone interact. energy: 0.433 local terms energy: -137.026893 where: bonds (distance) C4'-P energy: -34.338 bonds (distance) P-C4' energy: -41.874 flat angles C4'-P-C4' energy: -39.810 flat angles P-C4'-P energy: -25.732 tors. eta vs tors. theta energy: 4.727 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: 10, replica: 5 ===================================== Write number: 447 Temperature: 1.350000 Total energy: -224.927538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -224.927538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -224.927538 (E_RNA) where: Base-Base interactions energy: -104.653 where: short stacking energy: -59.111 Base-Backbone interact. energy: 0.335 local terms energy: -120.609733 where: bonds (distance) C4'-P energy: -40.107 bonds (distance) P-C4' energy: -47.857 flat angles C4'-P-C4' energy: -27.077 flat angles P-C4'-P energy: -13.553 tors. eta vs tors. theta energy: 7.985 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: 1, replica: 8 ===================================== Write number: 448 Temperature: 0.900000 Total energy: -770.098671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.098671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.098671 (E_RNA) where: Base-Base interactions energy: -511.901 where: short stacking energy: -234.392 Base-Backbone interact. energy: -0.537 local terms energy: -257.661271 where: bonds (distance) C4'-P energy: -42.184 bonds (distance) P-C4' energy: -56.006 flat angles C4'-P-C4' energy: -58.146 flat angles P-C4'-P energy: -32.483 tors. eta vs tors. theta energy: -68.842 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: 448 Temperature: 0.950000 Total energy: -749.372717 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.372717 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.372717 (E_RNA) where: Base-Base interactions energy: -511.623 where: short stacking energy: -219.539 Base-Backbone interact. energy: -2.515 local terms energy: -235.235082 where: bonds (distance) C4'-P energy: -41.994 bonds (distance) P-C4' energy: -32.110 flat angles C4'-P-C4' energy: -51.614 flat angles P-C4'-P energy: -38.282 tors. eta vs tors. theta energy: -71.235 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: 10 ===================================== Write number: 448 Temperature: 1.000000 Total energy: -729.334371 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.334371 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.334371 (E_RNA) where: Base-Base interactions energy: -490.294 where: short stacking energy: -214.180 Base-Backbone interact. energy: -0.912 local terms energy: -238.128251 where: bonds (distance) C4'-P energy: -41.366 bonds (distance) P-C4' energy: -48.128 flat angles C4'-P-C4' energy: -51.784 flat angles P-C4'-P energy: -38.973 tors. eta vs tors. theta energy: -57.877 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: 9 ===================================== Write number: 448 Temperature: 1.050000 Total energy: -683.242748 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -683.242748 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -683.242748 (E_RNA) where: Base-Base interactions energy: -462.729 where: short stacking energy: -185.978 Base-Backbone interact. energy: 0.112 local terms energy: -220.625953 where: bonds (distance) C4'-P energy: -43.814 bonds (distance) P-C4' energy: -38.655 flat angles C4'-P-C4' energy: -53.857 flat angles P-C4'-P energy: -35.659 tors. eta vs tors. theta energy: -48.640 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: 5, replica: 6 ===================================== Write number: 448 Temperature: 1.100000 Total energy: -630.400350 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.400350 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.400350 (E_RNA) where: Base-Base interactions energy: -421.461 where: short stacking energy: -192.002 Base-Backbone interact. energy: -0.263 local terms energy: -208.675840 where: bonds (distance) C4'-P energy: -43.956 bonds (distance) P-C4' energy: -46.484 flat angles C4'-P-C4' energy: -44.069 flat angles P-C4'-P energy: -21.015 tors. eta vs tors. theta energy: -53.151 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: 2 ===================================== Write number: 448 Temperature: 1.150000 Total energy: -628.056620 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -628.056620 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -628.056620 (E_RNA) where: Base-Base interactions energy: -434.065 where: short stacking energy: -175.921 Base-Backbone interact. energy: -0.430 local terms energy: -193.561726 where: bonds (distance) C4'-P energy: -46.064 bonds (distance) P-C4' energy: -37.980 flat angles C4'-P-C4' energy: -37.691 flat angles P-C4'-P energy: -23.970 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: 7, replica: 4 ===================================== Write number: 448 Temperature: 1.200000 Total energy: -523.389877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -523.389877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -523.389877 (E_RNA) where: Base-Base interactions energy: -329.915 where: short stacking energy: -149.711 Base-Backbone interact. energy: -0.969 local terms energy: -192.505552 where: bonds (distance) C4'-P energy: -41.662 bonds (distance) P-C4' energy: -44.596 flat angles C4'-P-C4' energy: -36.207 flat angles P-C4'-P energy: -30.715 tors. eta vs tors. theta energy: -39.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 448 Temperature: 1.250000 Total energy: -279.043766 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.043766 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.043766 (E_RNA) where: Base-Base interactions energy: -129.781 where: short stacking energy: -90.892 Base-Backbone interact. energy: -0.166 local terms energy: -149.097100 where: bonds (distance) C4'-P energy: -39.889 bonds (distance) P-C4' energy: -41.687 flat angles C4'-P-C4' energy: -24.835 flat angles P-C4'-P energy: -26.016 tors. eta vs tors. theta energy: -16.670 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: 9, replica: 5 ===================================== Write number: 448 Temperature: 1.300000 Total energy: -216.103380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -216.103380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -216.103380 (E_RNA) where: Base-Base interactions energy: -89.835 where: short stacking energy: -70.520 Base-Backbone interact. energy: -2.113 local terms energy: -124.155698 where: bonds (distance) C4'-P energy: -32.566 bonds (distance) P-C4' energy: -31.553 flat angles C4'-P-C4' energy: -29.867 flat angles P-C4'-P energy: -24.439 tors. eta vs tors. theta energy: -5.731 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: 10, replica: 7 ===================================== Write number: 448 Temperature: 1.350000 Total energy: -201.293226 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.293226 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.293226 (E_RNA) where: Base-Base interactions energy: -73.002 where: short stacking energy: -68.232 Base-Backbone interact. energy: -1.016 local terms energy: -127.274957 where: bonds (distance) C4'-P energy: -36.594 bonds (distance) P-C4' energy: -41.665 flat angles C4'-P-C4' energy: -30.044 flat angles P-C4'-P energy: -20.040 tors. eta vs tors. theta energy: 1.067 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 449 Temperature: 0.900000 Total energy: -762.752134 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -762.752134 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -762.752134 (E_RNA) where: Base-Base interactions energy: -508.296 where: short stacking energy: -234.332 Base-Backbone interact. energy: -0.646 local terms energy: -253.810780 where: bonds (distance) C4'-P energy: -44.244 bonds (distance) P-C4' energy: -53.890 flat angles C4'-P-C4' energy: -54.135 flat angles P-C4'-P energy: -38.193 tors. eta vs tors. theta energy: -63.350 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: 10 ===================================== Write number: 449 Temperature: 0.950000 Total energy: -736.148548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.148548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.148548 (E_RNA) where: Base-Base interactions energy: -499.987 where: short stacking energy: -215.848 Base-Backbone interact. energy: -0.225 local terms energy: -235.936041 where: bonds (distance) C4'-P energy: -42.004 bonds (distance) P-C4' energy: -45.846 flat angles C4'-P-C4' energy: -52.711 flat angles P-C4'-P energy: -31.897 tors. eta vs tors. theta energy: -63.478 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: 3 ===================================== Write number: 449 Temperature: 1.000000 Total energy: -742.193276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.193276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.193276 (E_RNA) where: Base-Base interactions energy: -510.291 where: short stacking energy: -212.909 Base-Backbone interact. energy: 0.304 local terms energy: -232.206633 where: bonds (distance) C4'-P energy: -42.741 bonds (distance) P-C4' energy: -44.979 flat angles C4'-P-C4' energy: -47.763 flat angles P-C4'-P energy: -29.073 tors. eta vs tors. theta energy: -67.651 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: 4, replica: 9 ===================================== Write number: 449 Temperature: 1.050000 Total energy: -693.928879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.928879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.928879 (E_RNA) where: Base-Base interactions energy: -475.071 where: short stacking energy: -205.046 Base-Backbone interact. energy: -0.526 local terms energy: -218.331879 where: bonds (distance) C4'-P energy: -38.143 bonds (distance) P-C4' energy: -46.430 flat angles C4'-P-C4' energy: -47.006 flat angles P-C4'-P energy: -37.041 tors. eta vs tors. theta energy: -49.711 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: 6 ===================================== Write number: 449 Temperature: 1.100000 Total energy: -631.567075 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.567075 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.567075 (E_RNA) where: Base-Base interactions energy: -424.682 where: short stacking energy: -171.913 Base-Backbone interact. energy: -0.857 local terms energy: -206.027520 where: bonds (distance) C4'-P energy: -42.319 bonds (distance) P-C4' energy: -42.424 flat angles C4'-P-C4' energy: -49.584 flat angles P-C4'-P energy: -27.904 tors. eta vs tors. theta energy: -43.796 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: 6, replica: 2 ===================================== Write number: 449 Temperature: 1.150000 Total energy: -634.868310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.868310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.868310 (E_RNA) where: Base-Base interactions energy: -428.387 where: short stacking energy: -181.855 Base-Backbone interact. energy: -1.718 local terms energy: -204.763776 where: bonds (distance) C4'-P energy: -45.989 bonds (distance) P-C4' energy: -37.539 flat angles C4'-P-C4' energy: -47.003 flat angles P-C4'-P energy: -35.141 tors. eta vs tors. theta energy: -39.092 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: 7, replica: 4 ===================================== Write number: 449 Temperature: 1.200000 Total energy: -506.663707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.663707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.663707 (E_RNA) where: Base-Base interactions energy: -325.902 where: short stacking energy: -139.014 Base-Backbone interact. energy: -0.911 local terms energy: -179.850262 where: bonds (distance) C4'-P energy: -27.537 bonds (distance) P-C4' energy: -44.043 flat angles C4'-P-C4' energy: -44.804 flat angles P-C4'-P energy: -27.765 tors. eta vs tors. theta energy: -35.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 449 Temperature: 1.250000 Total energy: -253.648662 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.648662 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.648662 (E_RNA) where: Base-Base interactions energy: -111.164 where: short stacking energy: -72.178 Base-Backbone interact. energy: -0.504 local terms energy: -141.980740 where: bonds (distance) C4'-P energy: -44.979 bonds (distance) P-C4' energy: -40.315 flat angles C4'-P-C4' energy: -33.398 flat angles P-C4'-P energy: -21.894 tors. eta vs tors. theta energy: -1.394 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: 5 ===================================== Write number: 449 Temperature: 1.300000 Total energy: -214.811524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.811524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.811524 (E_RNA) where: Base-Base interactions energy: -75.943 where: short stacking energy: -73.157 Base-Backbone interact. energy: -0.560 local terms energy: -138.308863 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -31.337 flat angles C4'-P-C4' energy: -34.494 flat angles P-C4'-P energy: -23.308 tors. eta vs tors. theta energy: -8.989 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 449 Temperature: 1.350000 Total energy: -202.743698 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.743698 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.743698 (E_RNA) where: Base-Base interactions energy: -79.434 where: short stacking energy: -67.812 Base-Backbone interact. energy: -0.413 local terms energy: -122.896782 where: bonds (distance) C4'-P energy: -32.227 bonds (distance) P-C4' energy: -33.526 flat angles C4'-P-C4' energy: -38.974 flat angles P-C4'-P energy: -17.730 tors. eta vs tors. theta energy: -0.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 450 Temperature: 0.900000 Total energy: -771.429298 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.429298 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.429298 (E_RNA) where: Base-Base interactions energy: -529.496 where: short stacking energy: -227.651 Base-Backbone interact. energy: -0.411 local terms energy: -241.522549 where: bonds (distance) C4'-P energy: -42.858 bonds (distance) P-C4' energy: -46.392 flat angles C4'-P-C4' energy: -51.069 flat angles P-C4'-P energy: -35.223 tors. eta vs tors. theta energy: -65.981 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: 2, replica: 10 ===================================== Write number: 450 Temperature: 0.950000 Total energy: -752.750382 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.750382 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.750382 (E_RNA) where: Base-Base interactions energy: -513.098 where: short stacking energy: -216.621 Base-Backbone interact. energy: -1.621 local terms energy: -238.030866 where: bonds (distance) C4'-P energy: -50.148 bonds (distance) P-C4' energy: -48.606 flat angles C4'-P-C4' energy: -53.220 flat angles P-C4'-P energy: -30.469 tors. eta vs tors. theta energy: -55.589 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: 3 ===================================== Write number: 450 Temperature: 1.000000 Total energy: -753.278348 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -753.278348 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -753.278348 (E_RNA) where: Base-Base interactions energy: -525.151 where: short stacking energy: -234.395 Base-Backbone interact. energy: -0.926 local terms energy: -227.200864 where: bonds (distance) C4'-P energy: -38.590 bonds (distance) P-C4' energy: -45.214 flat angles C4'-P-C4' energy: -43.685 flat angles P-C4'-P energy: -37.378 tors. eta vs tors. theta energy: -62.334 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: 9 ===================================== Write number: 450 Temperature: 1.050000 Total energy: -707.818573 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.818573 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.818573 (E_RNA) where: Base-Base interactions energy: -488.975 where: short stacking energy: -216.142 Base-Backbone interact. energy: -1.671 local terms energy: -217.172676 where: bonds (distance) C4'-P energy: -40.467 bonds (distance) P-C4' energy: -36.760 flat angles C4'-P-C4' energy: -48.473 flat angles P-C4'-P energy: -29.111 tors. eta vs tors. theta energy: -62.362 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 450 Temperature: 1.100000 Total energy: -643.977198 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.977198 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.977198 (E_RNA) where: Base-Base interactions energy: -440.429 where: short stacking energy: -182.643 Base-Backbone interact. energy: -0.347 local terms energy: -203.201546 where: bonds (distance) C4'-P energy: -34.881 bonds (distance) P-C4' energy: -44.676 flat angles C4'-P-C4' energy: -44.087 flat angles P-C4'-P energy: -33.784 tors. eta vs tors. theta energy: -45.773 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: 6 ===================================== Write number: 450 Temperature: 1.150000 Total energy: -631.668238 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -631.668238 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -631.668238 (E_RNA) where: Base-Base interactions energy: -419.516 where: short stacking energy: -194.659 Base-Backbone interact. energy: -0.195 local terms energy: -211.957544 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -35.880 flat angles C4'-P-C4' energy: -47.152 flat angles P-C4'-P energy: -29.769 tors. eta vs tors. theta energy: -59.591 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: 4 ===================================== Write number: 450 Temperature: 1.200000 Total energy: -489.983267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.983267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.983267 (E_RNA) where: Base-Base interactions energy: -314.891 where: short stacking energy: -136.487 Base-Backbone interact. energy: -0.377 local terms energy: -174.714960 where: bonds (distance) C4'-P energy: -29.731 bonds (distance) P-C4' energy: -47.419 flat angles C4'-P-C4' energy: -35.487 flat angles P-C4'-P energy: -31.290 tors. eta vs tors. theta energy: -30.789 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: 1 ===================================== Write number: 450 Temperature: 1.250000 Total energy: -277.010895 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.010895 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.010895 (E_RNA) where: Base-Base interactions energy: -131.997 where: short stacking energy: -78.419 Base-Backbone interact. energy: -1.107 local terms energy: -143.906854 where: bonds (distance) C4'-P energy: -37.185 bonds (distance) P-C4' energy: -34.339 flat angles C4'-P-C4' energy: -34.599 flat angles P-C4'-P energy: -21.865 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: 7 ===================================== Write number: 450 Temperature: 1.300000 Total energy: -232.154896 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.154896 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.154896 (E_RNA) where: Base-Base interactions energy: -103.345 where: short stacking energy: -53.739 Base-Backbone interact. energy: 1.602 local terms energy: -130.411640 where: bonds (distance) C4'-P energy: -34.963 bonds (distance) P-C4' energy: -45.164 flat angles C4'-P-C4' energy: -36.789 flat angles P-C4'-P energy: -14.567 tors. eta vs tors. theta energy: 1.072 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: 5 ===================================== Write number: 450 Temperature: 1.350000 Total energy: -199.607374 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -199.607374 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -199.607374 (E_RNA) where: Base-Base interactions energy: -70.488 where: short stacking energy: -65.953 Base-Backbone interact. energy: -0.771 local terms energy: -128.348774 where: bonds (distance) C4'-P energy: -38.236 bonds (distance) P-C4' energy: -42.522 flat angles C4'-P-C4' energy: -29.377 flat angles P-C4'-P energy: -23.098 tors. eta vs tors. theta energy: 4.884 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: 8 ===================================== Write number: 451 Temperature: 0.900000 Total energy: -785.919885 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -785.919885 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -785.919885 (E_RNA) where: Base-Base interactions energy: -543.943 where: short stacking energy: -249.041 Base-Backbone interact. energy: -0.170 local terms energy: -241.806730 where: bonds (distance) C4'-P energy: -27.376 bonds (distance) P-C4' energy: -52.987 flat angles C4'-P-C4' energy: -55.503 flat angles P-C4'-P energy: -35.937 tors. eta vs tors. theta energy: -70.004 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: 3 ===================================== Write number: 451 Temperature: 0.950000 Total energy: -763.968899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -763.968899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -763.968899 (E_RNA) where: Base-Base interactions energy: -523.345 where: short stacking energy: -222.848 Base-Backbone interact. energy: -0.700 local terms energy: -239.923523 where: bonds (distance) C4'-P energy: -41.173 bonds (distance) P-C4' energy: -53.464 flat angles C4'-P-C4' energy: -45.277 flat angles P-C4'-P energy: -34.012 tors. eta vs tors. theta energy: -65.996 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 10 ===================================== Write number: 451 Temperature: 1.000000 Total energy: -723.741588 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.741588 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.741588 (E_RNA) where: Base-Base interactions energy: -498.321 where: short stacking energy: -208.547 Base-Backbone interact. energy: -0.341 local terms energy: -225.080039 where: bonds (distance) C4'-P energy: -43.681 bonds (distance) P-C4' energy: -45.263 flat angles C4'-P-C4' energy: -51.204 flat angles P-C4'-P energy: -28.173 tors. eta vs tors. theta energy: -56.760 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: 4, replica: 9 ===================================== Write number: 451 Temperature: 1.050000 Total energy: -678.936166 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.936166 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.936166 (E_RNA) where: Base-Base interactions energy: -452.137 where: short stacking energy: -202.610 Base-Backbone interact. energy: -0.934 local terms energy: -225.865312 where: bonds (distance) C4'-P energy: -41.011 bonds (distance) P-C4' energy: -46.592 flat angles C4'-P-C4' energy: -48.891 flat angles P-C4'-P energy: -27.005 tors. eta vs tors. theta energy: -62.366 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: 451 Temperature: 1.100000 Total energy: -642.205057 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -642.205057 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -642.205057 (E_RNA) where: Base-Base interactions energy: -443.575 where: short stacking energy: -181.886 Base-Backbone interact. energy: -0.661 local terms energy: -197.968655 where: bonds (distance) C4'-P energy: -42.811 bonds (distance) P-C4' energy: -47.728 flat angles C4'-P-C4' energy: -41.632 flat angles P-C4'-P energy: -25.277 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: 6, replica: 6 ===================================== Write number: 451 Temperature: 1.150000 Total energy: -644.312062 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -644.312062 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -644.312062 (E_RNA) where: Base-Base interactions energy: -437.821 where: short stacking energy: -210.729 Base-Backbone interact. energy: -0.825 local terms energy: -205.666617 where: bonds (distance) C4'-P energy: -35.028 bonds (distance) P-C4' energy: -42.908 flat angles C4'-P-C4' energy: -36.502 flat angles P-C4'-P energy: -27.227 tors. eta vs tors. theta energy: -64.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 451 Temperature: 1.200000 Total energy: -477.453707 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -477.453707 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -477.453707 (E_RNA) where: Base-Base interactions energy: -291.967 where: short stacking energy: -132.142 Base-Backbone interact. energy: -1.027 local terms energy: -184.459827 where: bonds (distance) C4'-P energy: -45.737 bonds (distance) P-C4' energy: -37.923 flat angles C4'-P-C4' energy: -35.864 flat angles P-C4'-P energy: -34.924 tors. eta vs tors. theta energy: -30.012 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: 8, replica: 7 ===================================== Write number: 451 Temperature: 1.250000 Total energy: -236.597169 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -236.597169 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -236.597169 (E_RNA) where: Base-Base interactions energy: -92.120 where: short stacking energy: -74.950 Base-Backbone interact. energy: 1.306 local terms energy: -145.783725 where: bonds (distance) C4'-P energy: -36.655 bonds (distance) P-C4' energy: -31.412 flat angles C4'-P-C4' energy: -37.843 flat angles P-C4'-P energy: -28.970 tors. eta vs tors. theta energy: -10.904 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: 9, replica: 1 ===================================== Write number: 451 Temperature: 1.300000 Total energy: -246.090468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.090468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.090468 (E_RNA) where: Base-Base interactions energy: -108.506 where: short stacking energy: -54.612 Base-Backbone interact. energy: -0.442 local terms energy: -137.142454 where: bonds (distance) C4'-P energy: -42.997 bonds (distance) P-C4' energy: -39.689 flat angles C4'-P-C4' energy: -34.923 flat angles P-C4'-P energy: -18.577 tors. eta vs tors. theta energy: -0.956 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: 10, replica: 5 ===================================== Write number: 451 Temperature: 1.350000 Total energy: -210.579958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -210.579958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -210.579958 (E_RNA) where: Base-Base interactions energy: -66.141 where: short stacking energy: -64.808 Base-Backbone interact. energy: 0.139 local terms energy: -144.578189 where: bonds (distance) C4'-P energy: -39.568 bonds (distance) P-C4' energy: -48.196 flat angles C4'-P-C4' energy: -37.587 flat angles P-C4'-P energy: -18.574 tors. eta vs tors. theta energy: -0.653 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: 1, replica: 8 ===================================== Write number: 452 Temperature: 0.900000 Total energy: -790.122058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -790.122058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -790.122058 (E_RNA) where: Base-Base interactions energy: -545.229 where: short stacking energy: -252.335 Base-Backbone interact. energy: -1.435 local terms energy: -243.458077 where: bonds (distance) C4'-P energy: -45.845 bonds (distance) P-C4' energy: -48.258 flat angles C4'-P-C4' energy: -44.372 flat angles P-C4'-P energy: -33.084 tors. eta vs tors. theta energy: -71.900 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 452 Temperature: 0.950000 Total energy: -745.642802 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.642802 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.642802 (E_RNA) where: Base-Base interactions energy: -511.573 where: short stacking energy: -211.702 Base-Backbone interact. energy: -0.655 local terms energy: -233.415302 where: bonds (distance) C4'-P energy: -41.170 bonds (distance) P-C4' energy: -42.313 flat angles C4'-P-C4' energy: -51.398 flat angles P-C4'-P energy: -35.241 tors. eta vs tors. theta energy: -63.293 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: 10 ===================================== Write number: 452 Temperature: 1.000000 Total energy: -722.140096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.140096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.140096 (E_RNA) where: Base-Base interactions energy: -503.302 where: short stacking energy: -201.455 Base-Backbone interact. energy: 0.898 local terms energy: -219.736323 where: bonds (distance) C4'-P energy: -38.036 bonds (distance) P-C4' energy: -41.870 flat angles C4'-P-C4' energy: -51.878 flat angles P-C4'-P energy: -31.511 tors. eta vs tors. theta energy: -56.441 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: 4, replica: 9 ===================================== Write number: 452 Temperature: 1.050000 Total energy: -675.464381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.464381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.464381 (E_RNA) where: Base-Base interactions energy: -469.523 where: short stacking energy: -208.938 Base-Backbone interact. energy: -0.183 local terms energy: -205.758549 where: bonds (distance) C4'-P energy: -37.093 bonds (distance) P-C4' energy: -42.862 flat angles C4'-P-C4' energy: -47.579 flat angles P-C4'-P energy: -27.978 tors. eta vs tors. theta energy: -50.247 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: 5, replica: 6 ===================================== Write number: 452 Temperature: 1.100000 Total energy: -652.758468 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.758468 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.758468 (E_RNA) where: Base-Base interactions energy: -436.951 where: short stacking energy: -198.311 Base-Backbone interact. energy: 0.039 local terms energy: -215.846762 where: bonds (distance) C4'-P energy: -43.926 bonds (distance) P-C4' energy: -38.514 flat angles C4'-P-C4' energy: -43.837 flat angles P-C4'-P energy: -26.886 tors. eta vs tors. theta energy: -62.684 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 452 Temperature: 1.150000 Total energy: -633.731221 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -633.731221 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -633.731221 (E_RNA) where: Base-Base interactions energy: -435.978 where: short stacking energy: -182.143 Base-Backbone interact. energy: -0.811 local terms energy: -196.942069 where: bonds (distance) C4'-P energy: -38.999 bonds (distance) P-C4' energy: -33.513 flat angles C4'-P-C4' energy: -48.823 flat angles P-C4'-P energy: -25.731 tors. eta vs tors. theta energy: -49.877 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 452 Temperature: 1.200000 Total energy: -469.775854 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -469.775854 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -469.775854 (E_RNA) where: Base-Base interactions energy: -282.788 where: short stacking energy: -134.861 Base-Backbone interact. energy: -1.711 local terms energy: -185.277571 where: bonds (distance) C4'-P energy: -39.953 bonds (distance) P-C4' energy: -37.684 flat angles C4'-P-C4' energy: -46.169 flat angles P-C4'-P energy: -28.982 tors. eta vs tors. theta energy: -32.489 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: 7 ===================================== Write number: 452 Temperature: 1.250000 Total energy: -233.471307 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -233.471307 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -233.471307 (E_RNA) where: Base-Base interactions energy: -118.608 where: short stacking energy: -74.541 Base-Backbone interact. energy: 1.099 local terms energy: -115.961640 where: bonds (distance) C4'-P energy: -30.984 bonds (distance) P-C4' energy: -42.011 flat angles C4'-P-C4' energy: -39.461 flat angles P-C4'-P energy: -11.376 tors. eta vs tors. theta energy: 7.871 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: 5 ===================================== Write number: 452 Temperature: 1.300000 Total energy: -225.500316 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.500316 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.500316 (E_RNA) where: Base-Base interactions energy: -92.260 where: short stacking energy: -83.516 Base-Backbone interact. energy: 0.125 local terms energy: -133.366251 where: bonds (distance) C4'-P energy: -42.824 bonds (distance) P-C4' energy: -42.031 flat angles C4'-P-C4' energy: -29.345 flat angles P-C4'-P energy: -24.030 tors. eta vs tors. theta energy: 4.864 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: 10, replica: 1 ===================================== Write number: 452 Temperature: 1.350000 Total energy: -198.411357 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.411357 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.411357 (E_RNA) where: Base-Base interactions energy: -65.638 where: short stacking energy: -61.085 Base-Backbone interact. energy: -0.069 local terms energy: -132.703761 where: bonds (distance) C4'-P energy: -40.090 bonds (distance) P-C4' energy: -37.700 flat angles C4'-P-C4' energy: -40.086 flat angles P-C4'-P energy: -19.174 tors. eta vs tors. theta energy: 4.346 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: 8 ===================================== Write number: 453 Temperature: 0.900000 Total energy: -792.340538 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -792.340538 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -792.340538 (E_RNA) where: Base-Base interactions energy: -539.938 where: short stacking energy: -254.356 Base-Backbone interact. energy: -1.110 local terms energy: -251.292295 where: bonds (distance) C4'-P energy: -43.934 bonds (distance) P-C4' energy: -42.892 flat angles C4'-P-C4' energy: -54.817 flat angles P-C4'-P energy: -38.108 tors. eta vs tors. theta energy: -71.541 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: 453 Temperature: 0.950000 Total energy: -743.520223 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -743.520223 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -743.520223 (E_RNA) where: Base-Base interactions energy: -511.643 where: short stacking energy: -224.676 Base-Backbone interact. energy: -0.972 local terms energy: -230.904643 where: bonds (distance) C4'-P energy: -40.816 bonds (distance) P-C4' energy: -40.769 flat angles C4'-P-C4' energy: -51.820 flat angles P-C4'-P energy: -33.539 tors. eta vs tors. theta energy: -63.961 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: 3, replica: 10 ===================================== Write number: 453 Temperature: 1.000000 Total energy: -733.870930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -733.870930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -733.870930 (E_RNA) where: Base-Base interactions energy: -506.815 where: short stacking energy: -212.046 Base-Backbone interact. energy: -1.092 local terms energy: -225.963542 where: bonds (distance) C4'-P energy: -41.061 bonds (distance) P-C4' energy: -43.413 flat angles C4'-P-C4' energy: -46.111 flat angles P-C4'-P energy: -33.603 tors. eta vs tors. theta energy: -61.776 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 453 Temperature: 1.050000 Total energy: -689.326827 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -689.326827 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -689.326827 (E_RNA) where: Base-Base interactions energy: -474.138 where: short stacking energy: -202.223 Base-Backbone interact. energy: -0.408 local terms energy: -214.781310 where: bonds (distance) C4'-P energy: -35.893 bonds (distance) P-C4' energy: -39.443 flat angles C4'-P-C4' energy: -48.632 flat angles P-C4'-P energy: -32.117 tors. eta vs tors. theta energy: -58.695 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 6 ===================================== Write number: 453 Temperature: 1.100000 Total energy: -674.629496 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.629496 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.629496 (E_RNA) where: Base-Base interactions energy: -458.785 where: short stacking energy: -220.425 Base-Backbone interact. energy: 0.024 local terms energy: -215.868249 where: bonds (distance) C4'-P energy: -37.366 bonds (distance) P-C4' energy: -44.591 flat angles C4'-P-C4' energy: -44.099 flat angles P-C4'-P energy: -26.791 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: 6, replica: 2 ===================================== Write number: 453 Temperature: 1.150000 Total energy: -638.125665 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -638.125665 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -638.125665 (E_RNA) where: Base-Base interactions energy: -424.381 where: short stacking energy: -170.941 Base-Backbone interact. energy: -1.060 local terms energy: -212.684270 where: bonds (distance) C4'-P energy: -38.670 bonds (distance) P-C4' energy: -48.247 flat angles C4'-P-C4' energy: -44.376 flat angles P-C4'-P energy: -34.668 tors. eta vs tors. theta energy: -46.723 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 453 Temperature: 1.200000 Total energy: -463.305430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -463.305430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -463.305430 (E_RNA) where: Base-Base interactions energy: -282.402 where: short stacking energy: -133.673 Base-Backbone interact. energy: -0.547 local terms energy: -180.355820 where: bonds (distance) C4'-P energy: -39.263 bonds (distance) P-C4' energy: -43.888 flat angles C4'-P-C4' energy: -42.633 flat angles P-C4'-P energy: -21.726 tors. eta vs tors. theta energy: -32.845 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: 8, replica: 5 ===================================== Write number: 453 Temperature: 1.250000 Total energy: -278.127638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.127638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.127638 (E_RNA) where: Base-Base interactions energy: -127.519 where: short stacking energy: -80.381 Base-Backbone interact. energy: 0.979 local terms energy: -151.588121 where: bonds (distance) C4'-P energy: -28.974 bonds (distance) P-C4' energy: -44.025 flat angles C4'-P-C4' energy: -38.938 flat angles P-C4'-P energy: -32.160 tors. eta vs tors. theta energy: -7.491 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: 453 Temperature: 1.300000 Total energy: -255.428281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -255.428281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -255.428281 (E_RNA) where: Base-Base interactions energy: -106.586 where: short stacking energy: -84.447 Base-Backbone interact. energy: 4.150 local terms energy: -152.992231 where: bonds (distance) C4'-P energy: -42.095 bonds (distance) P-C4' energy: -44.996 flat angles C4'-P-C4' energy: -34.144 flat angles P-C4'-P energy: -27.597 tors. eta vs tors. theta energy: -4.160 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 453 Temperature: 1.350000 Total energy: -207.908486 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.908486 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.908486 (E_RNA) where: Base-Base interactions energy: -91.655 where: short stacking energy: -81.980 Base-Backbone interact. energy: -0.632 local terms energy: -115.620890 where: bonds (distance) C4'-P energy: -23.740 bonds (distance) P-C4' energy: -39.994 flat angles C4'-P-C4' energy: -39.419 flat angles P-C4'-P energy: -15.330 tors. eta vs tors. theta energy: 2.862 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 454 Temperature: 0.900000 Total energy: -767.324227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.324227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.324227 (E_RNA) where: Base-Base interactions energy: -518.789 where: short stacking energy: -226.704 Base-Backbone interact. energy: -0.835 local terms energy: -247.700517 where: bonds (distance) C4'-P energy: -46.613 bonds (distance) P-C4' energy: -51.532 flat angles C4'-P-C4' energy: -47.803 flat angles P-C4'-P energy: -36.064 tors. eta vs tors. theta energy: -65.689 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: 2, replica: 8 ===================================== Write number: 454 Temperature: 0.950000 Total energy: -766.617958 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.617958 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.617958 (E_RNA) where: Base-Base interactions energy: -523.444 where: short stacking energy: -233.802 Base-Backbone interact. energy: -0.168 local terms energy: -243.005648 where: bonds (distance) C4'-P energy: -44.923 bonds (distance) P-C4' energy: -43.001 flat angles C4'-P-C4' energy: -51.070 flat angles P-C4'-P energy: -36.061 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: 3, replica: 10 ===================================== Write number: 454 Temperature: 1.000000 Total energy: -725.739917 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -725.739917 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -725.739917 (E_RNA) where: Base-Base interactions energy: -505.501 where: short stacking energy: -198.533 Base-Backbone interact. energy: -1.296 local terms energy: -218.942508 where: bonds (distance) C4'-P energy: -44.533 bonds (distance) P-C4' energy: -46.434 flat angles C4'-P-C4' energy: -41.956 flat angles P-C4'-P energy: -32.997 tors. eta vs tors. theta energy: -53.023 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: 9 ===================================== Write number: 454 Temperature: 1.050000 Total energy: -699.774709 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.774709 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.774709 (E_RNA) where: Base-Base interactions energy: -480.914 where: short stacking energy: -206.387 Base-Backbone interact. energy: 0.065 local terms energy: -218.926417 where: bonds (distance) C4'-P energy: -39.029 bonds (distance) P-C4' energy: -44.026 flat angles C4'-P-C4' energy: -50.190 flat angles P-C4'-P energy: -32.492 tors. eta vs tors. theta energy: -53.189 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: 6 ===================================== Write number: 454 Temperature: 1.100000 Total energy: -692.276141 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -692.276141 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -692.276141 (E_RNA) where: Base-Base interactions energy: -463.822 where: short stacking energy: -209.164 Base-Backbone interact. energy: -0.174 local terms energy: -228.280201 where: bonds (distance) C4'-P energy: -39.701 bonds (distance) P-C4' energy: -45.923 flat angles C4'-P-C4' energy: -44.361 flat angles P-C4'-P energy: -34.771 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: 6, replica: 2 ===================================== Write number: 454 Temperature: 1.150000 Total energy: -655.777315 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.777315 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.777315 (E_RNA) where: Base-Base interactions energy: -435.252 where: short stacking energy: -185.187 Base-Backbone interact. energy: -0.210 local terms energy: -220.315260 where: bonds (distance) C4'-P energy: -44.069 bonds (distance) P-C4' energy: -49.181 flat angles C4'-P-C4' energy: -41.381 flat angles P-C4'-P energy: -37.395 tors. eta vs tors. theta energy: -48.289 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 454 Temperature: 1.200000 Total energy: -459.655390 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -459.655390 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -459.655390 (E_RNA) where: Base-Base interactions energy: -283.932 where: short stacking energy: -121.741 Base-Backbone interact. energy: -1.364 local terms energy: -174.359038 where: bonds (distance) C4'-P energy: -45.602 bonds (distance) P-C4' energy: -43.454 flat angles C4'-P-C4' energy: -37.539 flat angles P-C4'-P energy: -29.123 tors. eta vs tors. theta energy: -18.641 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: 8, replica: 5 ===================================== Write number: 454 Temperature: 1.250000 Total energy: -273.760039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -273.760039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -273.760039 (E_RNA) where: Base-Base interactions energy: -131.467 where: short stacking energy: -92.015 Base-Backbone interact. energy: 0.158 local terms energy: -142.450680 where: bonds (distance) C4'-P energy: -41.148 bonds (distance) P-C4' energy: -36.839 flat angles C4'-P-C4' energy: -32.556 flat angles P-C4'-P energy: -21.982 tors. eta vs tors. theta energy: -9.926 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 454 Temperature: 1.300000 Total energy: -225.587476 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.587476 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.587476 (E_RNA) where: Base-Base interactions energy: -82.761 where: short stacking energy: -79.098 Base-Backbone interact. energy: 3.352 local terms energy: -146.179285 where: bonds (distance) C4'-P energy: -26.949 bonds (distance) P-C4' energy: -45.133 flat angles C4'-P-C4' energy: -40.228 flat angles P-C4'-P energy: -29.931 tors. eta vs tors. theta energy: -3.939 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: 10, replica: 7 ===================================== Write number: 454 Temperature: 1.350000 Total energy: -196.180258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.180258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.180258 (E_RNA) where: Base-Base interactions energy: -67.039 where: short stacking energy: -50.115 Base-Backbone interact. energy: -0.469 local terms energy: -128.671812 where: bonds (distance) C4'-P energy: -35.948 bonds (distance) P-C4' energy: -41.021 flat angles C4'-P-C4' energy: -36.851 flat angles P-C4'-P energy: -22.659 tors. eta vs tors. theta energy: 7.806 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: 455 Temperature: 0.900000 Total energy: -766.152531 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -766.152531 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -766.152531 (E_RNA) where: Base-Base interactions energy: -523.377 where: short stacking energy: -215.569 Base-Backbone interact. energy: -1.577 local terms energy: -241.198637 where: bonds (distance) C4'-P energy: -44.191 bonds (distance) P-C4' energy: -45.085 flat angles C4'-P-C4' energy: -49.902 flat angles P-C4'-P energy: -36.667 tors. eta vs tors. theta energy: -65.353 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: 8 ===================================== Write number: 455 Temperature: 0.950000 Total energy: -760.288984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.288984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.288984 (E_RNA) where: Base-Base interactions energy: -512.444 where: short stacking energy: -236.128 Base-Backbone interact. energy: -0.391 local terms energy: -247.453512 where: bonds (distance) C4'-P energy: -46.709 bonds (distance) P-C4' energy: -46.778 flat angles C4'-P-C4' energy: -53.759 flat angles P-C4'-P energy: -35.248 tors. eta vs tors. theta energy: -64.959 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: 10 ===================================== Write number: 455 Temperature: 1.000000 Total energy: -738.864794 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.864794 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.864794 (E_RNA) where: Base-Base interactions energy: -502.182 where: short stacking energy: -211.418 Base-Backbone interact. energy: 0.728 local terms energy: -237.411331 where: bonds (distance) C4'-P energy: -45.802 bonds (distance) P-C4' energy: -46.004 flat angles C4'-P-C4' energy: -54.832 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -57.384 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: 6 ===================================== Write number: 455 Temperature: 1.050000 Total energy: -712.904800 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -712.904800 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -712.904800 (E_RNA) where: Base-Base interactions energy: -483.706 where: short stacking energy: -229.119 Base-Backbone interact. energy: -0.408 local terms energy: -228.790061 where: bonds (distance) C4'-P energy: -37.926 bonds (distance) P-C4' energy: -43.316 flat angles C4'-P-C4' energy: -47.424 flat angles P-C4'-P energy: -31.028 tors. eta vs tors. theta energy: -69.095 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: 5, replica: 9 ===================================== Write number: 455 Temperature: 1.100000 Total energy: -658.505310 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.505310 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.505310 (E_RNA) where: Base-Base interactions energy: -442.063 where: short stacking energy: -185.925 Base-Backbone interact. energy: 1.288 local terms energy: -217.730513 where: bonds (distance) C4'-P energy: -41.620 bonds (distance) P-C4' energy: -41.958 flat angles C4'-P-C4' energy: -47.651 flat angles P-C4'-P energy: -35.056 tors. eta vs tors. theta energy: -51.446 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: 2 ===================================== Write number: 455 Temperature: 1.150000 Total energy: -671.493929 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.493929 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.493929 (E_RNA) where: Base-Base interactions energy: -471.803 where: short stacking energy: -196.943 Base-Backbone interact. energy: -1.786 local terms energy: -197.904611 where: bonds (distance) C4'-P energy: -39.760 bonds (distance) P-C4' energy: -37.645 flat angles C4'-P-C4' energy: -46.252 flat angles P-C4'-P energy: -29.392 tors. eta vs tors. theta energy: -44.855 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 455 Temperature: 1.200000 Total energy: -475.033278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -475.033278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -475.033278 (E_RNA) where: Base-Base interactions energy: -306.067 where: short stacking energy: -140.603 Base-Backbone interact. energy: -0.170 local terms energy: -168.795821 where: bonds (distance) C4'-P energy: -29.514 bonds (distance) P-C4' energy: -46.647 flat angles C4'-P-C4' energy: -36.556 flat angles P-C4'-P energy: -23.734 tors. eta vs tors. theta energy: -32.345 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: 1 ===================================== Write number: 455 Temperature: 1.250000 Total energy: -234.115652 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -234.115652 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -234.115652 (E_RNA) where: Base-Base interactions energy: -107.392 where: short stacking energy: -77.788 Base-Backbone interact. energy: 1.819 local terms energy: -128.542948 where: bonds (distance) C4'-P energy: -45.356 bonds (distance) P-C4' energy: -36.184 flat angles C4'-P-C4' energy: -29.181 flat angles P-C4'-P energy: -21.237 tors. eta vs tors. theta energy: 3.416 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 5 ===================================== Write number: 455 Temperature: 1.300000 Total energy: -258.969834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.969834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.969834 (E_RNA) where: Base-Base interactions energy: -119.404 where: short stacking energy: -73.179 Base-Backbone interact. energy: -1.040 local terms energy: -138.526173 where: bonds (distance) C4'-P energy: -43.345 bonds (distance) P-C4' energy: -33.311 flat angles C4'-P-C4' energy: -38.913 flat angles P-C4'-P energy: -25.200 tors. eta vs tors. theta energy: 2.243 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: 10, replica: 7 ===================================== Write number: 455 Temperature: 1.350000 Total energy: -244.248338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -244.248338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -244.248338 (E_RNA) where: Base-Base interactions energy: -107.564 where: short stacking energy: -63.821 Base-Backbone interact. energy: -0.756 local terms energy: -135.928418 where: bonds (distance) C4'-P energy: -36.862 bonds (distance) P-C4' energy: -40.082 flat angles C4'-P-C4' energy: -40.439 flat angles P-C4'-P energy: -24.027 tors. eta vs tors. theta energy: 5.481 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 456 Temperature: 0.900000 Total energy: -782.814906 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.814906 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.814906 (E_RNA) where: Base-Base interactions energy: -530.583 where: short stacking energy: -247.503 Base-Backbone interact. energy: -0.107 local terms energy: -252.124346 where: bonds (distance) C4'-P energy: -43.511 bonds (distance) P-C4' energy: -48.732 flat angles C4'-P-C4' energy: -54.143 flat angles P-C4'-P energy: -32.213 tors. eta vs tors. theta energy: -73.525 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 456 Temperature: 0.950000 Total energy: -756.471272 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.471272 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.471272 (E_RNA) where: Base-Base interactions energy: -515.639 where: short stacking energy: -205.510 Base-Backbone interact. energy: -0.339 local terms energy: -240.493052 where: bonds (distance) C4'-P energy: -44.576 bonds (distance) P-C4' energy: -45.769 flat angles C4'-P-C4' energy: -47.169 flat angles P-C4'-P energy: -37.215 tors. eta vs tors. theta energy: -65.763 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: 456 Temperature: 1.000000 Total energy: -741.484778 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.484778 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.484778 (E_RNA) where: Base-Base interactions energy: -510.481 where: short stacking energy: -205.780 Base-Backbone interact. energy: -0.494 local terms energy: -230.510286 where: bonds (distance) C4'-P energy: -45.691 bonds (distance) P-C4' energy: -46.646 flat angles C4'-P-C4' energy: -49.522 flat angles P-C4'-P energy: -31.865 tors. eta vs tors. theta energy: -56.786 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: 456 Temperature: 1.050000 Total energy: -719.396000 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.396000 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.396000 (E_RNA) where: Base-Base interactions energy: -490.045 where: short stacking energy: -215.217 Base-Backbone interact. energy: -0.170 local terms energy: -229.181330 where: bonds (distance) C4'-P energy: -36.887 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -51.920 flat angles P-C4'-P energy: -26.316 tors. eta vs tors. theta energy: -68.797 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: 2 ===================================== Write number: 456 Temperature: 1.100000 Total energy: -677.323638 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.323638 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.323638 (E_RNA) where: Base-Base interactions energy: -486.079 where: short stacking energy: -199.614 Base-Backbone interact. energy: -0.474 local terms energy: -190.770391 where: bonds (distance) C4'-P energy: -36.810 bonds (distance) P-C4' energy: -36.772 flat angles C4'-P-C4' energy: -39.878 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -45.557 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: 6, replica: 9 ===================================== Write number: 456 Temperature: 1.150000 Total energy: -648.286528 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.286528 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.286528 (E_RNA) where: Base-Base interactions energy: -432.095 where: short stacking energy: -182.496 Base-Backbone interact. energy: -0.454 local terms energy: -215.737454 where: bonds (distance) C4'-P energy: -40.540 bonds (distance) P-C4' energy: -49.385 flat angles C4'-P-C4' energy: -49.346 flat angles P-C4'-P energy: -30.214 tors. eta vs tors. theta energy: -46.253 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 456 Temperature: 1.200000 Total energy: -496.764504 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -496.764504 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -496.764504 (E_RNA) where: Base-Base interactions energy: -305.184 where: short stacking energy: -151.018 Base-Backbone interact. energy: -1.566 local terms energy: -190.013759 where: bonds (distance) C4'-P energy: -35.250 bonds (distance) P-C4' energy: -41.444 flat angles C4'-P-C4' energy: -43.889 flat angles P-C4'-P energy: -32.599 tors. eta vs tors. theta energy: -36.831 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: 1 ===================================== Write number: 456 Temperature: 1.250000 Total energy: -270.073592 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.073592 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.073592 (E_RNA) where: Base-Base interactions energy: -119.018 where: short stacking energy: -76.861 Base-Backbone interact. energy: -0.495 local terms energy: -150.560697 where: bonds (distance) C4'-P energy: -37.070 bonds (distance) P-C4' energy: -45.261 flat angles C4'-P-C4' energy: -32.940 flat angles P-C4'-P energy: -34.052 tors. eta vs tors. theta energy: -1.238 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: 5 ===================================== Write number: 456 Temperature: 1.300000 Total energy: -261.520616 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -261.520616 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -261.520616 (E_RNA) where: Base-Base interactions energy: -116.672 where: short stacking energy: -66.870 Base-Backbone interact. energy: -2.197 local terms energy: -142.651041 where: bonds (distance) C4'-P energy: -35.816 bonds (distance) P-C4' energy: -49.910 flat angles C4'-P-C4' energy: -31.597 flat angles P-C4'-P energy: -28.291 tors. eta vs tors. theta energy: 2.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 456 Temperature: 1.350000 Total energy: -208.881194 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.881194 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.881194 (E_RNA) where: Base-Base interactions energy: -66.767 where: short stacking energy: -59.661 Base-Backbone interact. energy: 0.930 local terms energy: -143.043473 where: bonds (distance) C4'-P energy: -40.485 bonds (distance) P-C4' energy: -38.375 flat angles C4'-P-C4' energy: -28.381 flat angles P-C4'-P energy: -24.446 tors. eta vs tors. theta energy: -11.358 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 457 Temperature: 0.900000 Total energy: -786.880658 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.880658 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.880658 (E_RNA) where: Base-Base interactions energy: -540.728 where: short stacking energy: -240.606 Base-Backbone interact. energy: -0.781 local terms energy: -245.372265 where: bonds (distance) C4'-P energy: -46.003 bonds (distance) P-C4' energy: -47.631 flat angles C4'-P-C4' energy: -49.979 flat angles P-C4'-P energy: -32.462 tors. eta vs tors. theta energy: -69.297 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: 2, replica: 10 ===================================== Write number: 457 Temperature: 0.950000 Total energy: -749.147973 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -749.147973 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -749.147973 (E_RNA) where: Base-Base interactions energy: -516.050 where: short stacking energy: -208.079 Base-Backbone interact. energy: -0.803 local terms energy: -232.295044 where: bonds (distance) C4'-P energy: -39.871 bonds (distance) P-C4' energy: -42.076 flat angles C4'-P-C4' energy: -52.334 flat angles P-C4'-P energy: -35.268 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: 3 ===================================== Write number: 457 Temperature: 1.000000 Total energy: -742.519079 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.519079 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.519079 (E_RNA) where: Base-Base interactions energy: -517.383 where: short stacking energy: -215.873 Base-Backbone interact. energy: 2.566 local terms energy: -227.702273 where: bonds (distance) C4'-P energy: -38.912 bonds (distance) P-C4' energy: -43.067 flat angles C4'-P-C4' energy: -46.890 flat angles P-C4'-P energy: -29.510 tors. eta vs tors. theta energy: -69.324 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: 6 ===================================== Write number: 457 Temperature: 1.050000 Total energy: -701.446834 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.446834 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.446834 (E_RNA) where: Base-Base interactions energy: -483.101 where: short stacking energy: -212.121 Base-Backbone interact. energy: -0.372 local terms energy: -217.974337 where: bonds (distance) C4'-P energy: -42.664 bonds (distance) P-C4' energy: -44.646 flat angles C4'-P-C4' energy: -47.571 flat angles P-C4'-P energy: -23.403 tors. eta vs tors. theta energy: -59.691 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 457 Temperature: 1.100000 Total energy: -641.774679 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.774679 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.774679 (E_RNA) where: Base-Base interactions energy: -442.519 where: short stacking energy: -185.312 Base-Backbone interact. energy: -0.658 local terms energy: -198.598022 where: bonds (distance) C4'-P energy: -40.589 bonds (distance) P-C4' energy: -42.311 flat angles C4'-P-C4' energy: -51.506 flat angles P-C4'-P energy: -24.708 tors. eta vs tors. theta energy: -39.484 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 457 Temperature: 1.150000 Total energy: -634.100280 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.100280 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.100280 (E_RNA) where: Base-Base interactions energy: -435.513 where: short stacking energy: -182.917 Base-Backbone interact. energy: -0.397 local terms energy: -198.190142 where: bonds (distance) C4'-P energy: -35.414 bonds (distance) P-C4' energy: -44.397 flat angles C4'-P-C4' energy: -42.649 flat angles P-C4'-P energy: -28.525 tors. eta vs tors. theta energy: -47.206 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: 457 Temperature: 1.200000 Total energy: -491.548879 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -491.548879 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -491.548879 (E_RNA) where: Base-Base interactions energy: -303.676 where: short stacking energy: -147.592 Base-Backbone interact. energy: -0.337 local terms energy: -187.535581 where: bonds (distance) C4'-P energy: -24.076 bonds (distance) P-C4' energy: -49.015 flat angles C4'-P-C4' energy: -46.469 flat angles P-C4'-P energy: -29.828 tors. eta vs tors. theta energy: -38.147 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: 457 Temperature: 1.250000 Total energy: -280.647645 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.647645 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.647645 (E_RNA) where: Base-Base interactions energy: -139.923 where: short stacking energy: -93.238 Base-Backbone interact. energy: -1.441 local terms energy: -139.283618 where: bonds (distance) C4'-P energy: -34.610 bonds (distance) P-C4' energy: -40.875 flat angles C4'-P-C4' energy: -39.158 flat angles P-C4'-P energy: -18.626 tors. eta vs tors. theta energy: -6.015 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: 9, replica: 1 ===================================== Write number: 457 Temperature: 1.300000 Total energy: -246.618018 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -246.618018 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -246.618018 (E_RNA) where: Base-Base interactions energy: -112.838 where: short stacking energy: -59.576 Base-Backbone interact. energy: 1.401 local terms energy: -135.180841 where: bonds (distance) C4'-P energy: -27.793 bonds (distance) P-C4' energy: -39.726 flat angles C4'-P-C4' energy: -47.600 flat angles P-C4'-P energy: -22.217 tors. eta vs tors. theta energy: 2.155 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: 10, replica: 7 ===================================== Write number: 457 Temperature: 1.350000 Total energy: -219.663121 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.663121 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.663121 (E_RNA) where: Base-Base interactions energy: -89.379 where: short stacking energy: -58.481 Base-Backbone interact. energy: 3.560 local terms energy: -133.843651 where: bonds (distance) C4'-P energy: -37.248 bonds (distance) P-C4' energy: -48.762 flat angles C4'-P-C4' energy: -32.471 flat angles P-C4'-P energy: -16.272 tors. eta vs tors. theta energy: 0.909 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: 8 ===================================== Write number: 458 Temperature: 0.900000 Total energy: -776.638499 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -776.638499 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -776.638499 (E_RNA) where: Base-Base interactions energy: -521.509 where: short stacking energy: -235.152 Base-Backbone interact. energy: -0.056 local terms energy: -255.073667 where: bonds (distance) C4'-P energy: -44.581 bonds (distance) P-C4' energy: -51.124 flat angles C4'-P-C4' energy: -45.940 flat angles P-C4'-P energy: -42.223 tors. eta vs tors. theta energy: -71.206 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: 2, replica: 10 ===================================== Write number: 458 Temperature: 0.950000 Total energy: -741.504006 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.504006 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.504006 (E_RNA) where: Base-Base interactions energy: -508.629 where: short stacking energy: -211.078 Base-Backbone interact. energy: -1.065 local terms energy: -231.810067 where: bonds (distance) C4'-P energy: -39.027 bonds (distance) P-C4' energy: -48.887 flat angles C4'-P-C4' energy: -52.125 flat angles P-C4'-P energy: -31.924 tors. eta vs tors. theta energy: -59.847 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: 458 Temperature: 1.000000 Total energy: -710.128329 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.128329 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.128329 (E_RNA) where: Base-Base interactions energy: -485.603 where: short stacking energy: -210.164 Base-Backbone interact. energy: 1.336 local terms energy: -225.860817 where: bonds (distance) C4'-P energy: -41.264 bonds (distance) P-C4' energy: -41.644 flat angles C4'-P-C4' energy: -51.656 flat angles P-C4'-P energy: -27.456 tors. eta vs tors. theta energy: -63.841 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: 4, replica: 3 ===================================== Write number: 458 Temperature: 1.050000 Total energy: -728.300886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.300886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.300886 (E_RNA) where: Base-Base interactions energy: -516.698 where: short stacking energy: -191.372 Base-Backbone interact. energy: -0.995 local terms energy: -210.607769 where: bonds (distance) C4'-P energy: -34.177 bonds (distance) P-C4' energy: -44.400 flat angles C4'-P-C4' energy: -49.231 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -53.514 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 458 Temperature: 1.100000 Total energy: -664.703743 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -664.703743 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -664.703743 (E_RNA) where: Base-Base interactions energy: -454.078 where: short stacking energy: -187.908 Base-Backbone interact. energy: 0.111 local terms energy: -210.736567 where: bonds (distance) C4'-P energy: -42.754 bonds (distance) P-C4' energy: -41.846 flat angles C4'-P-C4' energy: -46.106 flat angles P-C4'-P energy: -35.351 tors. eta vs tors. theta energy: -44.680 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: 6, replica: 2 ===================================== Write number: 458 Temperature: 1.150000 Total energy: -641.376836 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.376836 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.376836 (E_RNA) where: Base-Base interactions energy: -441.481 where: short stacking energy: -186.507 Base-Backbone interact. energy: -0.560 local terms energy: -199.336008 where: bonds (distance) C4'-P energy: -46.232 bonds (distance) P-C4' energy: -41.520 flat angles C4'-P-C4' energy: -40.968 flat angles P-C4'-P energy: -20.898 tors. eta vs tors. theta energy: -49.718 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: 7, replica: 4 ===================================== Write number: 458 Temperature: 1.200000 Total energy: -512.138865 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.138865 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.138865 (E_RNA) where: Base-Base interactions energy: -326.151 where: short stacking energy: -133.500 Base-Backbone interact. energy: -0.575 local terms energy: -185.412657 where: bonds (distance) C4'-P energy: -47.597 bonds (distance) P-C4' energy: -45.851 flat angles C4'-P-C4' energy: -31.926 flat angles P-C4'-P energy: -22.715 tors. eta vs tors. theta energy: -37.323 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: 458 Temperature: 1.250000 Total energy: -279.385930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -279.385930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -279.385930 (E_RNA) where: Base-Base interactions energy: -117.244 where: short stacking energy: -74.359 Base-Backbone interact. energy: 3.984 local terms energy: -166.126006 where: bonds (distance) C4'-P energy: -47.352 bonds (distance) P-C4' energy: -45.944 flat angles C4'-P-C4' energy: -39.053 flat angles P-C4'-P energy: -28.139 tors. eta vs tors. theta energy: -5.639 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: 9, replica: 7 ===================================== Write number: 458 Temperature: 1.300000 Total energy: -225.986143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -225.986143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -225.986143 (E_RNA) where: Base-Base interactions energy: -80.961 where: short stacking energy: -59.345 Base-Backbone interact. energy: -2.163 local terms energy: -142.861892 where: bonds (distance) C4'-P energy: -38.924 bonds (distance) P-C4' energy: -46.090 flat angles C4'-P-C4' energy: -31.974 flat angles P-C4'-P energy: -25.579 tors. eta vs tors. theta energy: -0.294 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: 10, replica: 1 ===================================== Write number: 458 Temperature: 1.350000 Total energy: -194.678339 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.678339 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.678339 (E_RNA) where: Base-Base interactions energy: -64.157 where: short stacking energy: -49.740 Base-Backbone interact. energy: -1.228 local terms energy: -129.293324 where: bonds (distance) C4'-P energy: -37.207 bonds (distance) P-C4' energy: -38.061 flat angles C4'-P-C4' energy: -30.414 flat angles P-C4'-P energy: -30.309 tors. eta vs tors. theta energy: 6.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 459 Temperature: 0.900000 Total energy: -780.130355 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -780.130355 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -780.130355 (E_RNA) where: Base-Base interactions energy: -523.214 where: short stacking energy: -234.039 Base-Backbone interact. energy: -0.034 local terms energy: -256.882827 where: bonds (distance) C4'-P energy: -50.038 bonds (distance) P-C4' energy: -45.004 flat angles C4'-P-C4' energy: -48.852 flat angles P-C4'-P energy: -42.297 tors. eta vs tors. theta energy: -70.691 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: 6 ===================================== Write number: 459 Temperature: 0.950000 Total energy: -742.564292 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -742.564292 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -742.564292 (E_RNA) where: Base-Base interactions energy: -505.211 where: short stacking energy: -226.040 Base-Backbone interact. energy: -1.231 local terms energy: -236.122431 where: bonds (distance) C4'-P energy: -44.309 bonds (distance) P-C4' energy: -42.811 flat angles C4'-P-C4' energy: -47.907 flat angles P-C4'-P energy: -33.961 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: 3, replica: 10 ===================================== Write number: 459 Temperature: 1.000000 Total energy: -721.658664 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.658664 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.658664 (E_RNA) where: Base-Base interactions energy: -500.065 where: short stacking energy: -209.417 Base-Backbone interact. energy: -0.328 local terms energy: -221.266186 where: bonds (distance) C4'-P energy: -47.933 bonds (distance) P-C4' energy: -38.966 flat angles C4'-P-C4' energy: -46.941 flat angles P-C4'-P energy: -27.975 tors. eta vs tors. theta energy: -59.451 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 3 ===================================== Write number: 459 Temperature: 1.050000 Total energy: -731.904931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.904931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.904931 (E_RNA) where: Base-Base interactions energy: -501.430 where: short stacking energy: -212.440 Base-Backbone interact. energy: 0.289 local terms energy: -230.763695 where: bonds (distance) C4'-P energy: -43.564 bonds (distance) P-C4' energy: -41.046 flat angles C4'-P-C4' energy: -50.643 flat angles P-C4'-P energy: -31.016 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: 5, replica: 9 ===================================== Write number: 459 Temperature: 1.100000 Total energy: -659.225852 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.225852 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.225852 (E_RNA) where: Base-Base interactions energy: -448.187 where: short stacking energy: -189.594 Base-Backbone interact. energy: -0.562 local terms energy: -210.477529 where: bonds (distance) C4'-P energy: -29.721 bonds (distance) P-C4' energy: -46.604 flat angles C4'-P-C4' energy: -47.108 flat angles P-C4'-P energy: -37.746 tors. eta vs tors. theta energy: -49.299 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 459 Temperature: 1.150000 Total energy: -645.145988 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -645.145988 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -645.145988 (E_RNA) where: Base-Base interactions energy: -451.394 where: short stacking energy: -190.274 Base-Backbone interact. energy: -0.895 local terms energy: -192.856680 where: bonds (distance) C4'-P energy: -43.949 bonds (distance) P-C4' energy: -38.115 flat angles C4'-P-C4' energy: -37.205 flat angles P-C4'-P energy: -25.786 tors. eta vs tors. theta energy: -47.801 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: 7, replica: 4 ===================================== Write number: 459 Temperature: 1.200000 Total energy: -506.952227 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.952227 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.952227 (E_RNA) where: Base-Base interactions energy: -317.753 where: short stacking energy: -153.577 Base-Backbone interact. energy: -0.708 local terms energy: -188.491398 where: bonds (distance) C4'-P energy: -39.350 bonds (distance) P-C4' energy: -39.664 flat angles C4'-P-C4' energy: -38.648 flat angles P-C4'-P energy: -27.311 tors. eta vs tors. theta energy: -43.518 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: 8, replica: 5 ===================================== Write number: 459 Temperature: 1.250000 Total energy: -287.438608 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.438608 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.438608 (E_RNA) where: Base-Base interactions energy: -142.472 where: short stacking energy: -95.232 Base-Backbone interact. energy: -1.032 local terms energy: -143.935142 where: bonds (distance) C4'-P energy: -32.861 bonds (distance) P-C4' energy: -40.555 flat angles C4'-P-C4' energy: -34.498 flat angles P-C4'-P energy: -23.094 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: 9, replica: 7 ===================================== Write number: 459 Temperature: 1.300000 Total energy: -237.293242 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.293242 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.293242 (E_RNA) where: Base-Base interactions energy: -100.892 where: short stacking energy: -79.477 Base-Backbone interact. energy: -0.233 local terms energy: -136.168239 where: bonds (distance) C4'-P energy: -41.035 bonds (distance) P-C4' energy: -42.910 flat angles C4'-P-C4' energy: -31.293 flat angles P-C4'-P energy: -19.968 tors. eta vs tors. theta energy: -0.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 459 Temperature: 1.350000 Total energy: -187.300850 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -187.300850 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -187.300850 (E_RNA) where: Base-Base interactions energy: -54.836 where: short stacking energy: -50.177 Base-Backbone interact. energy: 0.041 local terms energy: -132.505875 where: bonds (distance) C4'-P energy: -43.627 bonds (distance) P-C4' energy: -41.112 flat angles C4'-P-C4' energy: -30.643 flat angles P-C4'-P energy: -25.127 tors. eta vs tors. theta energy: 8.003 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: 8 ===================================== Write number: 460 Temperature: 0.900000 Total energy: -769.016726 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.016726 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.016726 (E_RNA) where: Base-Base interactions energy: -518.065 where: short stacking energy: -231.286 Base-Backbone interact. energy: -0.476 local terms energy: -250.475300 where: bonds (distance) C4'-P energy: -45.500 bonds (distance) P-C4' energy: -48.756 flat angles C4'-P-C4' energy: -49.104 flat angles P-C4'-P energy: -35.984 tors. eta vs tors. theta energy: -71.131 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: 6 ===================================== Write number: 460 Temperature: 0.950000 Total energy: -728.473680 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.473680 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.473680 (E_RNA) where: Base-Base interactions energy: -499.039 where: short stacking energy: -220.789 Base-Backbone interact. energy: -1.340 local terms energy: -228.094299 where: bonds (distance) C4'-P energy: -44.809 bonds (distance) P-C4' energy: -41.872 flat angles C4'-P-C4' energy: -48.704 flat angles P-C4'-P energy: -30.530 tors. eta vs tors. theta energy: -62.179 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 460 Temperature: 1.000000 Total energy: -736.649492 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -736.649492 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -736.649492 (E_RNA) where: Base-Base interactions energy: -519.094 where: short stacking energy: -210.552 Base-Backbone interact. energy: -2.143 local terms energy: -215.411895 where: bonds (distance) C4'-P energy: -39.716 bonds (distance) P-C4' energy: -42.515 flat angles C4'-P-C4' energy: -44.187 flat angles P-C4'-P energy: -28.295 tors. eta vs tors. theta energy: -60.699 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: 4, replica: 10 ===================================== Write number: 460 Temperature: 1.050000 Total energy: -701.060030 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.060030 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.060030 (E_RNA) where: Base-Base interactions energy: -486.938 where: short stacking energy: -211.400 Base-Backbone interact. energy: -1.192 local terms energy: -212.930138 where: bonds (distance) C4'-P energy: -31.382 bonds (distance) P-C4' energy: -43.668 flat angles C4'-P-C4' energy: -52.173 flat angles P-C4'-P energy: -24.002 tors. eta vs tors. theta energy: -61.706 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: 5, replica: 2 ===================================== Write number: 460 Temperature: 1.100000 Total energy: -640.937562 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -640.937562 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -640.937562 (E_RNA) where: Base-Base interactions energy: -447.331 where: short stacking energy: -184.135 Base-Backbone interact. energy: -1.257 local terms energy: -192.349318 where: bonds (distance) C4'-P energy: -39.479 bonds (distance) P-C4' energy: -38.610 flat angles C4'-P-C4' energy: -39.398 flat angles P-C4'-P energy: -28.018 tors. eta vs tors. theta energy: -46.844 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: 6, replica: 9 ===================================== Write number: 460 Temperature: 1.150000 Total energy: -632.466702 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.466702 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.466702 (E_RNA) where: Base-Base interactions energy: -424.324 where: short stacking energy: -188.943 Base-Backbone interact. energy: -0.389 local terms energy: -207.753979 where: bonds (distance) C4'-P energy: -36.015 bonds (distance) P-C4' energy: -44.098 flat angles C4'-P-C4' energy: -49.239 flat angles P-C4'-P energy: -32.017 tors. eta vs tors. theta energy: -46.385 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: 7, replica: 4 ===================================== Write number: 460 Temperature: 1.200000 Total energy: -525.676258 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.676258 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.676258 (E_RNA) where: Base-Base interactions energy: -329.485 where: short stacking energy: -164.713 Base-Backbone interact. energy: -0.470 local terms energy: -195.720762 where: bonds (distance) C4'-P energy: -44.225 bonds (distance) P-C4' energy: -32.476 flat angles C4'-P-C4' energy: -47.051 flat angles P-C4'-P energy: -30.821 tors. eta vs tors. theta energy: -41.148 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 460 Temperature: 1.250000 Total energy: -290.740626 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -290.740626 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -290.740626 (E_RNA) where: Base-Base interactions energy: -159.132 where: short stacking energy: -78.294 Base-Backbone interact. energy: -0.195 local terms energy: -131.412942 where: bonds (distance) C4'-P energy: -30.639 bonds (distance) P-C4' energy: -38.344 flat angles C4'-P-C4' energy: -34.105 flat angles P-C4'-P energy: -20.014 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: 1 ===================================== Write number: 460 Temperature: 1.300000 Total energy: -203.962401 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.962401 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.962401 (E_RNA) where: Base-Base interactions energy: -81.907 where: short stacking energy: -61.325 Base-Backbone interact. energy: -0.392 local terms energy: -121.662604 where: bonds (distance) C4'-P energy: -30.498 bonds (distance) P-C4' energy: -41.747 flat angles C4'-P-C4' energy: -27.243 flat angles P-C4'-P energy: -25.058 tors. eta vs tors. theta energy: 2.884 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: 460 Temperature: 1.350000 Total energy: -228.898352 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -228.898352 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -228.898352 (E_RNA) where: Base-Base interactions energy: -88.625 where: short stacking energy: -82.361 Base-Backbone interact. energy: 3.446 local terms energy: -143.719626 where: bonds (distance) C4'-P energy: -39.832 bonds (distance) P-C4' energy: -33.880 flat angles C4'-P-C4' energy: -34.306 flat angles P-C4'-P energy: -31.222 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: 1, replica: 8 ===================================== Write number: 461 Temperature: 0.900000 Total energy: -756.264041 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -756.264041 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -756.264041 (E_RNA) where: Base-Base interactions energy: -511.640 where: short stacking energy: -228.574 Base-Backbone interact. energy: -0.746 local terms energy: -243.878634 where: bonds (distance) C4'-P energy: -48.912 bonds (distance) P-C4' energy: -42.337 flat angles C4'-P-C4' energy: -49.440 flat angles P-C4'-P energy: -33.951 tors. eta vs tors. theta energy: -69.238 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 6 ===================================== Write number: 461 Temperature: 0.950000 Total energy: -732.032024 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.032024 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.032024 (E_RNA) where: Base-Base interactions energy: -495.149 where: short stacking energy: -217.292 Base-Backbone interact. energy: 0.262 local terms energy: -237.144940 where: bonds (distance) C4'-P energy: -45.719 bonds (distance) P-C4' energy: -41.955 flat angles C4'-P-C4' energy: -46.917 flat angles P-C4'-P energy: -31.937 tors. eta vs tors. theta energy: -70.617 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: 3 ===================================== Write number: 461 Temperature: 1.000000 Total energy: -718.191271 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -718.191271 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -718.191271 (E_RNA) where: Base-Base interactions energy: -505.916 where: short stacking energy: -204.622 Base-Backbone interact. energy: -1.486 local terms energy: -210.789206 where: bonds (distance) C4'-P energy: -32.359 bonds (distance) P-C4' energy: -46.011 flat angles C4'-P-C4' energy: -43.246 flat angles P-C4'-P energy: -30.215 tors. eta vs tors. theta energy: -58.959 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: 10 ===================================== Write number: 461 Temperature: 1.050000 Total energy: -707.969070 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -707.969070 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -707.969070 (E_RNA) where: Base-Base interactions energy: -492.504 where: short stacking energy: -205.747 Base-Backbone interact. energy: 0.418 local terms energy: -215.882785 where: bonds (distance) C4'-P energy: -42.586 bonds (distance) P-C4' energy: -39.566 flat angles C4'-P-C4' energy: -44.831 flat angles P-C4'-P energy: -28.811 tors. eta vs tors. theta energy: -60.089 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: 2 ===================================== Write number: 461 Temperature: 1.100000 Total energy: -648.906558 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -648.906558 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -648.906558 (E_RNA) where: Base-Base interactions energy: -440.208 where: short stacking energy: -185.218 Base-Backbone interact. energy: -0.438 local terms energy: -208.261003 where: bonds (distance) C4'-P energy: -42.707 bonds (distance) P-C4' energy: -42.907 flat angles C4'-P-C4' energy: -44.244 flat angles P-C4'-P energy: -26.680 tors. eta vs tors. theta energy: -51.722 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 461 Temperature: 1.150000 Total energy: -622.744268 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.744268 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.744268 (E_RNA) where: Base-Base interactions energy: -439.789 where: short stacking energy: -164.635 Base-Backbone interact. energy: 0.299 local terms energy: -183.254773 where: bonds (distance) C4'-P energy: -23.902 bonds (distance) P-C4' energy: -41.692 flat angles C4'-P-C4' energy: -45.622 flat angles P-C4'-P energy: -29.526 tors. eta vs tors. theta energy: -42.513 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 461 Temperature: 1.200000 Total energy: -519.217793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -519.217793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -519.217793 (E_RNA) where: Base-Base interactions energy: -336.941 where: short stacking energy: -152.172 Base-Backbone interact. energy: -0.427 local terms energy: -181.850010 where: bonds (distance) C4'-P energy: -40.409 bonds (distance) P-C4' energy: -42.045 flat angles C4'-P-C4' energy: -36.724 flat angles P-C4'-P energy: -18.111 tors. eta vs tors. theta energy: -44.560 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: 8, replica: 5 ===================================== Write number: 461 Temperature: 1.250000 Total energy: -310.965470 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -310.965470 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -310.965470 (E_RNA) where: Base-Base interactions energy: -176.186 where: short stacking energy: -87.772 Base-Backbone interact. energy: -1.055 local terms energy: -133.724712 where: bonds (distance) C4'-P energy: -25.496 bonds (distance) P-C4' energy: -41.619 flat angles C4'-P-C4' energy: -43.885 flat angles P-C4'-P energy: -19.471 tors. eta vs tors. theta energy: -3.254 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: 1 ===================================== Write number: 461 Temperature: 1.300000 Total energy: -212.938714 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.938714 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.938714 (E_RNA) where: Base-Base interactions energy: -80.240 where: short stacking energy: -70.745 Base-Backbone interact. energy: -0.835 local terms energy: -131.863771 where: bonds (distance) C4'-P energy: -41.128 bonds (distance) P-C4' energy: -45.590 flat angles C4'-P-C4' energy: -31.239 flat angles P-C4'-P energy: -13.609 tors. eta vs tors. theta energy: -0.298 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: 10, replica: 7 ===================================== Write number: 461 Temperature: 1.350000 Total energy: -240.464338 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.464338 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.464338 (E_RNA) where: Base-Base interactions energy: -110.579 where: short stacking energy: -74.044 Base-Backbone interact. energy: 0.435 local terms energy: -130.320962 where: bonds (distance) C4'-P energy: -41.319 bonds (distance) P-C4' energy: -39.710 flat angles C4'-P-C4' energy: -38.558 flat angles P-C4'-P energy: -10.932 tors. eta vs tors. theta energy: 0.197 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: 8 ===================================== Write number: 462 Temperature: 0.900000 Total energy: -782.401716 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -782.401716 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -782.401716 (E_RNA) where: Base-Base interactions energy: -524.543 where: short stacking energy: -226.499 Base-Backbone interact. energy: -0.369 local terms energy: -257.490646 where: bonds (distance) C4'-P energy: -44.115 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -54.595 flat angles P-C4'-P energy: -41.333 tors. eta vs tors. theta energy: -67.928 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: 2, replica: 6 ===================================== Write number: 462 Temperature: 0.950000 Total energy: -751.572381 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.572381 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.572381 (E_RNA) where: Base-Base interactions energy: -510.229 where: short stacking energy: -236.453 Base-Backbone interact. energy: -0.073 local terms energy: -241.269913 where: bonds (distance) C4'-P energy: -45.818 bonds (distance) P-C4' energy: -37.247 flat angles C4'-P-C4' energy: -53.691 flat angles P-C4'-P energy: -34.799 tors. eta vs tors. theta energy: -69.715 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: 3 ===================================== Write number: 462 Temperature: 1.000000 Total energy: -732.944542 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -732.944542 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -732.944542 (E_RNA) where: Base-Base interactions energy: -489.249 where: short stacking energy: -200.135 Base-Backbone interact. energy: 0.224 local terms energy: -243.919223 where: bonds (distance) C4'-P energy: -43.551 bonds (distance) P-C4' energy: -54.699 flat angles C4'-P-C4' energy: -52.455 flat angles P-C4'-P energy: -29.511 tors. eta vs tors. theta energy: -63.703 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 462 Temperature: 1.050000 Total energy: -675.369252 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -675.369252 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -675.369252 (E_RNA) where: Base-Base interactions energy: -479.318 where: short stacking energy: -189.569 Base-Backbone interact. energy: -2.213 local terms energy: -193.839002 where: bonds (distance) C4'-P energy: -40.697 bonds (distance) P-C4' energy: -31.421 flat angles C4'-P-C4' energy: -49.249 flat angles P-C4'-P energy: -23.230 tors. eta vs tors. theta energy: -49.242 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: 5, replica: 2 ===================================== Write number: 462 Temperature: 1.100000 Total energy: -624.448649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.448649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.448649 (E_RNA) where: Base-Base interactions energy: -415.807 where: short stacking energy: -171.165 Base-Backbone interact. energy: -0.529 local terms energy: -208.112598 where: bonds (distance) C4'-P energy: -33.610 bonds (distance) P-C4' energy: -48.328 flat angles C4'-P-C4' energy: -45.029 flat angles P-C4'-P energy: -35.748 tors. eta vs tors. theta energy: -45.397 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 9 ===================================== Write number: 462 Temperature: 1.150000 Total energy: -624.528886 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -624.528886 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -624.528886 (E_RNA) where: Base-Base interactions energy: -433.924 where: short stacking energy: -183.125 Base-Backbone interact. energy: -1.185 local terms energy: -189.420305 where: bonds (distance) C4'-P energy: -44.952 bonds (distance) P-C4' energy: -35.988 flat angles C4'-P-C4' energy: -40.116 flat angles P-C4'-P energy: -20.753 tors. eta vs tors. theta energy: -47.610 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: 7, replica: 4 ===================================== Write number: 462 Temperature: 1.200000 Total energy: -536.475795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.475795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.475795 (E_RNA) where: Base-Base interactions energy: -357.934 where: short stacking energy: -160.897 Base-Backbone interact. energy: -1.106 local terms energy: -177.435500 where: bonds (distance) C4'-P energy: -34.436 bonds (distance) P-C4' energy: -40.904 flat angles C4'-P-C4' energy: -37.413 flat angles P-C4'-P energy: -18.723 tors. eta vs tors. theta energy: -45.959 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: 5 ===================================== Write number: 462 Temperature: 1.250000 Total energy: -288.797687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.797687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.797687 (E_RNA) where: Base-Base interactions energy: -127.336 where: short stacking energy: -67.704 Base-Backbone interact. energy: -1.274 local terms energy: -160.187927 where: bonds (distance) C4'-P energy: -50.595 bonds (distance) P-C4' energy: -48.656 flat angles C4'-P-C4' energy: -35.137 flat angles P-C4'-P energy: -19.083 tors. eta vs tors. theta energy: -6.716 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: 7 ===================================== Write number: 462 Temperature: 1.300000 Total energy: -231.213849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -231.213849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -231.213849 (E_RNA) where: Base-Base interactions energy: -96.571 where: short stacking energy: -68.594 Base-Backbone interact. energy: -1.314 local terms energy: -133.328920 where: bonds (distance) C4'-P energy: -30.532 bonds (distance) P-C4' energy: -42.497 flat angles C4'-P-C4' energy: -37.807 flat angles P-C4'-P energy: -17.044 tors. eta vs tors. theta energy: -5.448 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: 1 ===================================== Write number: 462 Temperature: 1.350000 Total energy: -272.838088 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -272.838088 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -272.838088 (E_RNA) where: Base-Base interactions energy: -131.714 where: short stacking energy: -78.577 Base-Backbone interact. energy: -1.168 local terms energy: -139.956522 where: bonds (distance) C4'-P energy: -33.692 bonds (distance) P-C4' energy: -32.833 flat angles C4'-P-C4' energy: -37.969 flat angles P-C4'-P energy: -25.492 tors. eta vs tors. theta energy: -9.971 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 463 Temperature: 0.900000 Total energy: -770.396553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.396553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.396553 (E_RNA) where: Base-Base interactions energy: -538.945 where: short stacking energy: -216.297 Base-Backbone interact. energy: 1.374 local terms energy: -232.825961 where: bonds (distance) C4'-P energy: -42.880 bonds (distance) P-C4' energy: -48.202 flat angles C4'-P-C4' energy: -46.543 flat angles P-C4'-P energy: -28.005 tors. eta vs tors. theta energy: -67.196 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: 2, replica: 6 ===================================== Write number: 463 Temperature: 0.950000 Total energy: -739.277548 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -739.277548 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -739.277548 (E_RNA) where: Base-Base interactions energy: -497.771 where: short stacking energy: -222.022 Base-Backbone interact. energy: -0.482 local terms energy: -241.024671 where: bonds (distance) C4'-P energy: -44.630 bonds (distance) P-C4' energy: -49.560 flat angles C4'-P-C4' energy: -50.329 flat angles P-C4'-P energy: -34.392 tors. eta vs tors. theta energy: -62.114 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: 3 ===================================== Write number: 463 Temperature: 1.000000 Total energy: -726.576622 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.576622 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.576622 (E_RNA) where: Base-Base interactions energy: -491.193 where: short stacking energy: -209.354 Base-Backbone interact. energy: -1.251 local terms energy: -234.132486 where: bonds (distance) C4'-P energy: -39.227 bonds (distance) P-C4' energy: -46.473 flat angles C4'-P-C4' energy: -51.893 flat angles P-C4'-P energy: -29.766 tors. eta vs tors. theta energy: -66.774 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: 463 Temperature: 1.050000 Total energy: -673.463479 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -673.463479 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -673.463479 (E_RNA) where: Base-Base interactions energy: -452.827 where: short stacking energy: -186.108 Base-Backbone interact. energy: -0.180 local terms energy: -220.456304 where: bonds (distance) C4'-P energy: -46.366 bonds (distance) P-C4' energy: -42.642 flat angles C4'-P-C4' energy: -46.512 flat angles P-C4'-P energy: -30.563 tors. eta vs tors. theta energy: -54.374 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: 5, replica: 10 ===================================== Write number: 463 Temperature: 1.100000 Total energy: -669.823142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.823142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.823142 (E_RNA) where: Base-Base interactions energy: -456.511 where: short stacking energy: -188.509 Base-Backbone interact. energy: -0.861 local terms energy: -212.450442 where: bonds (distance) C4'-P energy: -36.665 bonds (distance) P-C4' energy: -44.970 flat angles C4'-P-C4' energy: -44.419 flat angles P-C4'-P energy: -31.724 tors. eta vs tors. theta energy: -54.672 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: 9 ===================================== Write number: 463 Temperature: 1.150000 Total energy: -637.561820 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.561820 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.561820 (E_RNA) where: Base-Base interactions energy: -438.368 where: short stacking energy: -192.636 Base-Backbone interact. energy: 0.542 local terms energy: -199.735439 where: bonds (distance) C4'-P energy: -41.392 bonds (distance) P-C4' energy: -44.394 flat angles C4'-P-C4' energy: -40.450 flat angles P-C4'-P energy: -23.716 tors. eta vs tors. theta energy: -49.784 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 463 Temperature: 1.200000 Total energy: -558.075187 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.075187 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.075187 (E_RNA) where: Base-Base interactions energy: -359.459 where: short stacking energy: -176.053 Base-Backbone interact. energy: -0.655 local terms energy: -197.960892 where: bonds (distance) C4'-P energy: -33.070 bonds (distance) P-C4' energy: -45.849 flat angles C4'-P-C4' energy: -45.082 flat angles P-C4'-P energy: -26.824 tors. eta vs tors. theta energy: -47.135 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: 463 Temperature: 1.250000 Total energy: -313.172697 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.172697 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.172697 (E_RNA) where: Base-Base interactions energy: -164.607 where: short stacking energy: -94.615 Base-Backbone interact. energy: 1.597 local terms energy: -150.162195 where: bonds (distance) C4'-P energy: -47.225 bonds (distance) P-C4' energy: -41.907 flat angles C4'-P-C4' energy: -28.446 flat angles P-C4'-P energy: -21.024 tors. eta vs tors. theta energy: -11.560 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: 9, replica: 7 ===================================== Write number: 463 Temperature: 1.300000 Total energy: -219.335782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -219.335782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -219.335782 (E_RNA) where: Base-Base interactions energy: -80.437 where: short stacking energy: -76.700 Base-Backbone interact. energy: -0.591 local terms energy: -138.307388 where: bonds (distance) C4'-P energy: -40.911 bonds (distance) P-C4' energy: -28.176 flat angles C4'-P-C4' energy: -37.682 flat angles P-C4'-P energy: -19.262 tors. eta vs tors. theta energy: -12.277 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 463 Temperature: 1.350000 Total energy: -278.952585 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -278.952585 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -278.952585 (E_RNA) where: Base-Base interactions energy: -138.842 where: short stacking energy: -83.853 Base-Backbone interact. energy: -1.570 local terms energy: -138.541360 where: bonds (distance) C4'-P energy: -36.499 bonds (distance) P-C4' energy: -34.342 flat angles C4'-P-C4' energy: -29.046 flat angles P-C4'-P energy: -26.234 tors. eta vs tors. theta energy: -12.420 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 6 ===================================== Write number: 464 Temperature: 0.900000 Total energy: -751.017386 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -751.017386 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -751.017386 (E_RNA) where: Base-Base interactions energy: -512.766 where: short stacking energy: -219.346 Base-Backbone interact. energy: -0.985 local terms energy: -237.266881 where: bonds (distance) C4'-P energy: -46.827 bonds (distance) P-C4' energy: -43.564 flat angles C4'-P-C4' energy: -47.381 flat angles P-C4'-P energy: -36.056 tors. eta vs tors. theta energy: -63.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 464 Temperature: 0.950000 Total energy: -746.159458 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.159458 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.159458 (E_RNA) where: Base-Base interactions energy: -503.746 where: short stacking energy: -218.714 Base-Backbone interact. energy: 0.948 local terms energy: -243.361361 where: bonds (distance) C4'-P energy: -50.503 bonds (distance) P-C4' energy: -48.324 flat angles C4'-P-C4' energy: -40.993 flat angles P-C4'-P energy: -39.574 tors. eta vs tors. theta energy: -63.968 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 3 ===================================== Write number: 464 Temperature: 1.000000 Total energy: -738.700278 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.700278 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.700278 (E_RNA) where: Base-Base interactions energy: -529.962 where: short stacking energy: -210.386 Base-Backbone interact. energy: 1.606 local terms energy: -210.344130 where: bonds (distance) C4'-P energy: -34.113 bonds (distance) P-C4' energy: -44.693 flat angles C4'-P-C4' energy: -34.467 flat angles P-C4'-P energy: -35.676 tors. eta vs tors. theta energy: -61.396 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: 2 ===================================== Write number: 464 Temperature: 1.050000 Total energy: -670.377491 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -670.377491 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -670.377491 (E_RNA) where: Base-Base interactions energy: -448.408 where: short stacking energy: -196.675 Base-Backbone interact. energy: -0.945 local terms energy: -221.024159 where: bonds (distance) C4'-P energy: -38.966 bonds (distance) P-C4' energy: -47.575 flat angles C4'-P-C4' energy: -46.892 flat angles P-C4'-P energy: -32.183 tors. eta vs tors. theta energy: -55.408 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 464 Temperature: 1.100000 Total energy: -676.357405 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.357405 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.357405 (E_RNA) where: Base-Base interactions energy: -461.259 where: short stacking energy: -171.908 Base-Backbone interact. energy: 0.591 local terms energy: -215.689882 where: bonds (distance) C4'-P energy: -48.124 bonds (distance) P-C4' energy: -49.965 flat angles C4'-P-C4' energy: -44.599 flat angles P-C4'-P energy: -19.781 tors. eta vs tors. theta energy: -53.221 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: 9 ===================================== Write number: 464 Temperature: 1.150000 Total energy: -663.380217 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.380217 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.380217 (E_RNA) where: Base-Base interactions energy: -457.372 where: short stacking energy: -185.930 Base-Backbone interact. energy: 0.003 local terms energy: -206.010991 where: bonds (distance) C4'-P energy: -39.042 bonds (distance) P-C4' energy: -43.696 flat angles C4'-P-C4' energy: -50.327 flat angles P-C4'-P energy: -23.781 tors. eta vs tors. theta energy: -49.165 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: 464 Temperature: 1.200000 Total energy: -558.692299 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -558.692299 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -558.692299 (E_RNA) where: Base-Base interactions energy: -358.795 where: short stacking energy: -153.058 Base-Backbone interact. energy: 1.064 local terms energy: -200.961878 where: bonds (distance) C4'-P energy: -38.434 bonds (distance) P-C4' energy: -43.438 flat angles C4'-P-C4' energy: -39.774 flat angles P-C4'-P energy: -34.584 tors. eta vs tors. theta energy: -44.732 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: 5 ===================================== Write number: 464 Temperature: 1.250000 Total energy: -318.786803 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -318.786803 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -318.786803 (E_RNA) where: Base-Base interactions energy: -174.501 where: short stacking energy: -106.256 Base-Backbone interact. energy: -1.083 local terms energy: -143.202194 where: bonds (distance) C4'-P energy: -32.215 bonds (distance) P-C4' energy: -42.483 flat angles C4'-P-C4' energy: -42.320 flat angles P-C4'-P energy: -8.573 tors. eta vs tors. theta energy: -17.611 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: 464 Temperature: 1.300000 Total energy: -222.617281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.617281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.617281 (E_RNA) where: Base-Base interactions energy: -74.765 where: short stacking energy: -59.317 Base-Backbone interact. energy: -0.369 local terms energy: -147.483848 where: bonds (distance) C4'-P energy: -37.061 bonds (distance) P-C4' energy: -43.868 flat angles C4'-P-C4' energy: -35.597 flat angles P-C4'-P energy: -27.642 tors. eta vs tors. theta energy: -3.315 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 464 Temperature: 1.350000 Total energy: -222.725818 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -222.725818 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -222.725818 (E_RNA) where: Base-Base interactions energy: -101.015 where: short stacking energy: -61.213 Base-Backbone interact. energy: 4.506 local terms energy: -126.217085 where: bonds (distance) C4'-P energy: -36.163 bonds (distance) P-C4' energy: -43.112 flat angles C4'-P-C4' energy: -36.371 flat angles P-C4'-P energy: -18.941 tors. eta vs tors. theta energy: 8.369 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: 1, replica: 6 ===================================== Write number: 465 Temperature: 0.900000 Total energy: -750.776485 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.776485 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.776485 (E_RNA) where: Base-Base interactions energy: -508.175 where: short stacking energy: -236.930 Base-Backbone interact. energy: -0.011 local terms energy: -242.590318 where: bonds (distance) C4'-P energy: -44.934 bonds (distance) P-C4' energy: -40.780 flat angles C4'-P-C4' energy: -49.435 flat angles P-C4'-P energy: -35.483 tors. eta vs tors. theta energy: -71.959 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: 3 ===================================== Write number: 465 Temperature: 0.950000 Total energy: -748.390611 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.390611 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.390611 (E_RNA) where: Base-Base interactions energy: -516.799 where: short stacking energy: -210.350 Base-Backbone interact. energy: -1.395 local terms energy: -230.195864 where: bonds (distance) C4'-P energy: -40.197 bonds (distance) P-C4' energy: -43.160 flat angles C4'-P-C4' energy: -48.060 flat angles P-C4'-P energy: -31.979 tors. eta vs tors. theta energy: -66.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 465 Temperature: 1.000000 Total energy: -730.424369 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.424369 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.424369 (E_RNA) where: Base-Base interactions energy: -487.195 where: short stacking energy: -211.989 Base-Backbone interact. energy: -0.990 local terms energy: -242.238618 where: bonds (distance) C4'-P energy: -43.221 bonds (distance) P-C4' energy: -49.850 flat angles C4'-P-C4' energy: -47.587 flat angles P-C4'-P energy: -34.931 tors. eta vs tors. theta energy: -66.649 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: 4, replica: 10 ===================================== Write number: 465 Temperature: 1.050000 Total energy: -655.145798 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -655.145798 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -655.145798 (E_RNA) where: Base-Base interactions energy: -457.046 where: short stacking energy: -188.903 Base-Backbone interact. energy: -1.089 local terms energy: -197.010564 where: bonds (distance) C4'-P energy: -41.512 bonds (distance) P-C4' energy: -44.393 flat angles C4'-P-C4' energy: -50.033 flat angles P-C4'-P energy: -17.673 tors. eta vs tors. theta energy: -43.400 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: 2 ===================================== Write number: 465 Temperature: 1.100000 Total energy: -647.692830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -647.692830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -647.692830 (E_RNA) where: Base-Base interactions energy: -438.379 where: short stacking energy: -182.419 Base-Backbone interact. energy: 0.859 local terms energy: -210.172806 where: bonds (distance) C4'-P energy: -33.024 bonds (distance) P-C4' energy: -45.573 flat angles C4'-P-C4' energy: -50.174 flat angles P-C4'-P energy: -35.509 tors. eta vs tors. theta energy: -45.893 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: 6, replica: 9 ===================================== Write number: 465 Temperature: 1.150000 Total energy: -634.942112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -634.942112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -634.942112 (E_RNA) where: Base-Base interactions energy: -428.943 where: short stacking energy: -176.248 Base-Backbone interact. energy: -0.920 local terms energy: -205.079410 where: bonds (distance) C4'-P energy: -44.616 bonds (distance) P-C4' energy: -45.810 flat angles C4'-P-C4' energy: -37.145 flat angles P-C4'-P energy: -26.177 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: 7, replica: 4 ===================================== Write number: 465 Temperature: 1.200000 Total energy: -563.199443 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -563.199443 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -563.199443 (E_RNA) where: Base-Base interactions energy: -361.521 where: short stacking energy: -186.523 Base-Backbone interact. energy: -0.669 local terms energy: -201.009155 where: bonds (distance) C4'-P energy: -32.080 bonds (distance) P-C4' energy: -43.863 flat angles C4'-P-C4' energy: -44.567 flat angles P-C4'-P energy: -25.444 tors. eta vs tors. theta energy: -55.055 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: 8, replica: 5 ===================================== Write number: 465 Temperature: 1.250000 Total energy: -329.532560 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -329.532560 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -329.532560 (E_RNA) where: Base-Base interactions energy: -166.837 where: short stacking energy: -97.849 Base-Backbone interact. energy: 0.106 local terms energy: -162.801791 where: bonds (distance) C4'-P energy: -42.773 bonds (distance) P-C4' energy: -38.828 flat angles C4'-P-C4' energy: -42.926 flat angles P-C4'-P energy: -21.630 tors. eta vs tors. theta energy: -16.645 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 465 Temperature: 1.300000 Total energy: -240.136453 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.136453 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.136453 (E_RNA) where: Base-Base interactions energy: -112.236 where: short stacking energy: -71.369 Base-Backbone interact. energy: 2.183 local terms energy: -130.083762 where: bonds (distance) C4'-P energy: -30.326 bonds (distance) P-C4' energy: -35.284 flat angles C4'-P-C4' energy: -42.559 flat angles P-C4'-P energy: -21.729 tors. eta vs tors. theta energy: -0.185 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: 10, replica: 7 ===================================== Write number: 465 Temperature: 1.350000 Total energy: -196.775045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.775045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.775045 (E_RNA) where: Base-Base interactions energy: -83.395 where: short stacking energy: -60.759 Base-Backbone interact. energy: 2.305 local terms energy: -115.685142 where: bonds (distance) C4'-P energy: -30.724 bonds (distance) P-C4' energy: -37.563 flat angles C4'-P-C4' energy: -29.030 flat angles P-C4'-P energy: -22.205 tors. eta vs tors. theta energy: 3.837 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: 1, replica: 3 ===================================== Write number: 466 Temperature: 0.900000 Total energy: -774.805368 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.805368 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.805368 (E_RNA) where: Base-Base interactions energy: -521.727 where: short stacking energy: -219.695 Base-Backbone interact. energy: -0.892 local terms energy: -252.186245 where: bonds (distance) C4'-P energy: -45.160 bonds (distance) P-C4' energy: -45.778 flat angles C4'-P-C4' energy: -54.305 flat angles P-C4'-P energy: -38.983 tors. eta vs tors. theta energy: -67.960 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: 2, replica: 6 ===================================== Write number: 466 Temperature: 0.950000 Total energy: -729.835871 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -729.835871 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -729.835871 (E_RNA) where: Base-Base interactions energy: -491.307 where: short stacking energy: -205.002 Base-Backbone interact. energy: -0.302 local terms energy: -238.227003 where: bonds (distance) C4'-P energy: -41.889 bonds (distance) P-C4' energy: -53.322 flat angles C4'-P-C4' energy: -50.816 flat angles P-C4'-P energy: -33.638 tors. eta vs tors. theta energy: -58.563 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: 3, replica: 8 ===================================== Write number: 466 Temperature: 1.000000 Total energy: -726.925319 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.925319 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.925319 (E_RNA) where: Base-Base interactions energy: -490.938 where: short stacking energy: -211.860 Base-Backbone interact. energy: -0.198 local terms energy: -235.789072 where: bonds (distance) C4'-P energy: -52.847 bonds (distance) P-C4' energy: -46.733 flat angles C4'-P-C4' energy: -45.121 flat angles P-C4'-P energy: -32.863 tors. eta vs tors. theta energy: -58.226 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: 4, replica: 10 ===================================== Write number: 466 Temperature: 1.050000 Total energy: -669.315245 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -669.315245 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -669.315245 (E_RNA) where: Base-Base interactions energy: -474.216 where: short stacking energy: -177.483 Base-Backbone interact. energy: -2.169 local terms energy: -192.930125 where: bonds (distance) C4'-P energy: -40.913 bonds (distance) P-C4' energy: -43.996 flat angles C4'-P-C4' energy: -45.849 flat angles P-C4'-P energy: -26.846 tors. eta vs tors. theta energy: -35.326 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 9 ===================================== Write number: 466 Temperature: 1.100000 Total energy: -680.053039 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.053039 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.053039 (E_RNA) where: Base-Base interactions energy: -449.712 where: short stacking energy: -215.530 Base-Backbone interact. energy: -1.537 local terms energy: -228.804077 where: bonds (distance) C4'-P energy: -46.615 bonds (distance) P-C4' energy: -42.774 flat angles C4'-P-C4' energy: -50.841 flat angles P-C4'-P energy: -32.043 tors. eta vs tors. theta energy: -56.531 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 466 Temperature: 1.150000 Total energy: -621.947612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -621.947612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -621.947612 (E_RNA) where: Base-Base interactions energy: -417.718 where: short stacking energy: -184.030 Base-Backbone interact. energy: -2.848 local terms energy: -201.382516 where: bonds (distance) C4'-P energy: -30.213 bonds (distance) P-C4' energy: -50.197 flat angles C4'-P-C4' energy: -46.070 flat angles P-C4'-P energy: -29.488 tors. eta vs tors. theta energy: -45.415 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: 7, replica: 4 ===================================== Write number: 466 Temperature: 1.200000 Total energy: -536.828061 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -536.828061 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -536.828061 (E_RNA) where: Base-Base interactions energy: -334.976 where: short stacking energy: -155.399 Base-Backbone interact. energy: -1.615 local terms energy: -200.237279 where: bonds (distance) C4'-P energy: -38.754 bonds (distance) P-C4' energy: -46.330 flat angles C4'-P-C4' energy: -38.918 flat angles P-C4'-P energy: -31.570 tors. eta vs tors. theta energy: -44.665 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: 466 Temperature: 1.250000 Total energy: -287.636597 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.636597 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.636597 (E_RNA) where: Base-Base interactions energy: -165.213 where: short stacking energy: -90.809 Base-Backbone interact. energy: -0.372 local terms energy: -122.051878 where: bonds (distance) C4'-P energy: -33.201 bonds (distance) P-C4' energy: -34.314 flat angles C4'-P-C4' energy: -27.123 flat angles P-C4'-P energy: -21.249 tors. eta vs tors. theta energy: -6.165 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: 9, replica: 7 ===================================== Write number: 466 Temperature: 1.300000 Total energy: -237.411704 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -237.411704 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -237.411704 (E_RNA) where: Base-Base interactions energy: -94.584 where: short stacking energy: -70.267 Base-Backbone interact. energy: -0.373 local terms energy: -142.455093 where: bonds (distance) C4'-P energy: -35.270 bonds (distance) P-C4' energy: -39.697 flat angles C4'-P-C4' energy: -41.344 flat angles P-C4'-P energy: -24.386 tors. eta vs tors. theta energy: -1.758 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: 10, replica: 1 ===================================== Write number: 466 Temperature: 1.350000 Total energy: -212.644419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.644419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.644419 (E_RNA) where: Base-Base interactions energy: -83.986 where: short stacking energy: -73.937 Base-Backbone interact. energy: -0.845 local terms energy: -127.813583 where: bonds (distance) C4'-P energy: -26.832 bonds (distance) P-C4' energy: -44.707 flat angles C4'-P-C4' energy: -38.020 flat angles P-C4'-P energy: -25.153 tors. eta vs tors. theta energy: 6.899 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 467 Temperature: 0.900000 Total energy: -764.632498 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.632498 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.632498 (E_RNA) where: Base-Base interactions energy: -528.715 where: short stacking energy: -217.173 Base-Backbone interact. energy: -0.545 local terms energy: -235.372510 where: bonds (distance) C4'-P energy: -48.620 bonds (distance) P-C4' energy: -41.712 flat angles C4'-P-C4' energy: -45.556 flat angles P-C4'-P energy: -34.783 tors. eta vs tors. theta energy: -64.701 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 8 ===================================== Write number: 467 Temperature: 0.950000 Total energy: -730.497127 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -730.497127 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -730.497127 (E_RNA) where: Base-Base interactions energy: -491.250 where: short stacking energy: -222.388 Base-Backbone interact. energy: -0.191 local terms energy: -239.056338 where: bonds (distance) C4'-P energy: -50.387 bonds (distance) P-C4' energy: -45.904 flat angles C4'-P-C4' energy: -45.465 flat angles P-C4'-P energy: -27.271 tors. eta vs tors. theta energy: -70.029 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: 6 ===================================== Write number: 467 Temperature: 1.000000 Total energy: -711.671367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -711.671367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -711.671367 (E_RNA) where: Base-Base interactions energy: -467.614 where: short stacking energy: -198.912 Base-Backbone interact. energy: -0.134 local terms energy: -243.923519 where: bonds (distance) C4'-P energy: -44.933 bonds (distance) P-C4' energy: -51.578 flat angles C4'-P-C4' energy: -52.501 flat angles P-C4'-P energy: -33.407 tors. eta vs tors. theta energy: -61.504 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: 4, replica: 9 ===================================== Write number: 467 Temperature: 1.050000 Total energy: -694.028902 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.028902 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.028902 (E_RNA) where: Base-Base interactions energy: -469.648 where: short stacking energy: -196.774 Base-Backbone interact. energy: -0.897 local terms energy: -223.483833 where: bonds (distance) C4'-P energy: -47.919 bonds (distance) P-C4' energy: -48.883 flat angles C4'-P-C4' energy: -42.904 flat angles P-C4'-P energy: -32.475 tors. eta vs tors. theta energy: -51.304 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: 10 ===================================== Write number: 467 Temperature: 1.100000 Total energy: -663.824445 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -663.824445 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -663.824445 (E_RNA) where: Base-Base interactions energy: -467.831 where: short stacking energy: -182.343 Base-Backbone interact. energy: 1.205 local terms energy: -197.198396 where: bonds (distance) C4'-P energy: -43.334 bonds (distance) P-C4' energy: -35.669 flat angles C4'-P-C4' energy: -39.995 flat angles P-C4'-P energy: -27.947 tors. eta vs tors. theta energy: -50.253 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: 2 ===================================== Write number: 467 Temperature: 1.150000 Total energy: -626.944047 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -626.944047 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -626.944047 (E_RNA) where: Base-Base interactions energy: -428.958 where: short stacking energy: -179.912 Base-Backbone interact. energy: 0.367 local terms energy: -198.352768 where: bonds (distance) C4'-P energy: -34.899 bonds (distance) P-C4' energy: -43.910 flat angles C4'-P-C4' energy: -52.796 flat angles P-C4'-P energy: -24.858 tors. eta vs tors. theta energy: -41.889 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: 7, replica: 4 ===================================== Write number: 467 Temperature: 1.200000 Total energy: -525.960838 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -525.960838 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -525.960838 (E_RNA) where: Base-Base interactions energy: -341.162 where: short stacking energy: -156.592 Base-Backbone interact. energy: 0.016 local terms energy: -184.814561 where: bonds (distance) C4'-P energy: -35.276 bonds (distance) P-C4' energy: -44.155 flat angles C4'-P-C4' energy: -37.512 flat angles P-C4'-P energy: -30.259 tors. eta vs tors. theta energy: -37.613 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: 5 ===================================== Write number: 467 Temperature: 1.250000 Total energy: -302.782437 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.782437 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.782437 (E_RNA) where: Base-Base interactions energy: -146.150 where: short stacking energy: -94.167 Base-Backbone interact. energy: -0.135 local terms energy: -156.496917 where: bonds (distance) C4'-P energy: -41.226 bonds (distance) P-C4' energy: -38.248 flat angles C4'-P-C4' energy: -42.665 flat angles P-C4'-P energy: -27.594 tors. eta vs tors. theta energy: -6.764 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 467 Temperature: 1.300000 Total energy: -221.996423 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.996423 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.996423 (E_RNA) where: Base-Base interactions energy: -95.171 where: short stacking energy: -70.165 Base-Backbone interact. energy: 1.366 local terms energy: -128.192315 where: bonds (distance) C4'-P energy: -38.480 bonds (distance) P-C4' energy: -49.470 flat angles C4'-P-C4' energy: -20.476 flat angles P-C4'-P energy: -24.614 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: 467 Temperature: 1.350000 Total energy: -241.317365 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.317365 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.317365 (E_RNA) where: Base-Base interactions energy: -119.246 where: short stacking energy: -71.793 Base-Backbone interact. energy: -0.749 local terms energy: -121.322366 where: bonds (distance) C4'-P energy: -37.179 bonds (distance) P-C4' energy: -28.750 flat angles C4'-P-C4' energy: -29.654 flat angles P-C4'-P energy: -23.745 tors. eta vs tors. theta energy: -1.993 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: 1, replica: 3 ===================================== Write number: 468 Temperature: 0.900000 Total energy: -773.265056 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -773.265056 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -773.265056 (E_RNA) where: Base-Base interactions energy: -536.893 where: short stacking energy: -228.818 Base-Backbone interact. energy: 1.041 local terms energy: -237.412168 where: bonds (distance) C4'-P energy: -46.622 bonds (distance) P-C4' energy: -41.669 flat angles C4'-P-C4' energy: -48.987 flat angles P-C4'-P energy: -32.916 tors. eta vs tors. theta energy: -67.219 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: 8 ===================================== Write number: 468 Temperature: 0.950000 Total energy: -750.190343 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.190343 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.190343 (E_RNA) where: Base-Base interactions energy: -501.559 where: short stacking energy: -223.009 Base-Backbone interact. energy: -0.505 local terms energy: -248.126393 where: bonds (distance) C4'-P energy: -46.047 bonds (distance) P-C4' energy: -46.840 flat angles C4'-P-C4' energy: -48.690 flat angles P-C4'-P energy: -36.921 tors. eta vs tors. theta energy: -69.629 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: 3, replica: 9 ===================================== Write number: 468 Temperature: 1.000000 Total energy: -676.977054 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -676.977054 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -676.977054 (E_RNA) where: Base-Base interactions energy: -468.453 where: short stacking energy: -191.719 Base-Backbone interact. energy: 0.107 local terms energy: -208.631261 where: bonds (distance) C4'-P energy: -47.635 bonds (distance) P-C4' energy: -36.385 flat angles C4'-P-C4' energy: -47.286 flat angles P-C4'-P energy: -29.814 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: 4, replica: 6 ===================================== Write number: 468 Temperature: 1.050000 Total energy: -717.117724 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.117724 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.117724 (E_RNA) where: Base-Base interactions energy: -487.098 where: short stacking energy: -206.529 Base-Backbone interact. energy: 1.605 local terms energy: -231.624671 where: bonds (distance) C4'-P energy: -46.069 bonds (distance) P-C4' energy: -42.902 flat angles C4'-P-C4' energy: -45.170 flat angles P-C4'-P energy: -31.718 tors. eta vs tors. theta energy: -65.766 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 468 Temperature: 1.100000 Total energy: -656.801215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -656.801215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -656.801215 (E_RNA) where: Base-Base interactions energy: -454.364 where: short stacking energy: -183.006 Base-Backbone interact. energy: -0.651 local terms energy: -201.785752 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -44.450 flat angles C4'-P-C4' energy: -38.758 flat angles P-C4'-P energy: -33.187 tors. eta vs tors. theta energy: -49.993 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: 6, replica: 2 ===================================== Write number: 468 Temperature: 1.150000 Total energy: -646.775161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -646.775161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -646.775161 (E_RNA) where: Base-Base interactions energy: -444.861 where: short stacking energy: -179.119 Base-Backbone interact. energy: -0.274 local terms energy: -201.639943 where: bonds (distance) C4'-P energy: -42.219 bonds (distance) P-C4' energy: -36.903 flat angles C4'-P-C4' energy: -45.444 flat angles P-C4'-P energy: -26.220 tors. eta vs tors. theta energy: -50.853 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 468 Temperature: 1.200000 Total energy: -532.039916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -532.039916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -532.039916 (E_RNA) where: Base-Base interactions energy: -335.704 where: short stacking energy: -159.709 Base-Backbone interact. energy: -0.610 local terms energy: -195.726200 where: bonds (distance) C4'-P energy: -30.835 bonds (distance) P-C4' energy: -39.971 flat angles C4'-P-C4' energy: -52.220 flat angles P-C4'-P energy: -33.842 tors. eta vs tors. theta energy: -38.858 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: 5 ===================================== Write number: 468 Temperature: 1.250000 Total energy: -286.994211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -286.994211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -286.994211 (E_RNA) where: Base-Base interactions energy: -150.069 where: short stacking energy: -76.049 Base-Backbone interact. energy: -1.205 local terms energy: -135.720490 where: bonds (distance) C4'-P energy: -36.114 bonds (distance) P-C4' energy: -45.117 flat angles C4'-P-C4' energy: -32.296 flat angles P-C4'-P energy: -19.233 tors. eta vs tors. theta energy: -2.960 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: 1 ===================================== Write number: 468 Temperature: 1.300000 Total energy: -288.636752 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -288.636752 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -288.636752 (E_RNA) where: Base-Base interactions energy: -143.720 where: short stacking energy: -81.437 Base-Backbone interact. energy: -0.777 local terms energy: -144.140547 where: bonds (distance) C4'-P energy: -37.473 bonds (distance) P-C4' energy: -40.079 flat angles C4'-P-C4' energy: -43.237 flat angles P-C4'-P energy: -22.049 tors. eta vs tors. theta energy: -1.303 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 468 Temperature: 1.350000 Total energy: -240.952473 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -240.952473 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -240.952473 (E_RNA) where: Base-Base interactions energy: -96.000 where: short stacking energy: -53.493 Base-Backbone interact. energy: -0.766 local terms energy: -144.186458 where: bonds (distance) C4'-P energy: -43.020 bonds (distance) P-C4' energy: -40.718 flat angles C4'-P-C4' energy: -25.817 flat angles P-C4'-P energy: -31.483 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: 1, replica: 3 ===================================== Write number: 469 Temperature: 0.900000 Total energy: -764.809106 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -764.809106 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -764.809106 (E_RNA) where: Base-Base interactions energy: -516.086 where: short stacking energy: -216.052 Base-Backbone interact. energy: -0.924 local terms energy: -247.798928 where: bonds (distance) C4'-P energy: -49.978 bonds (distance) P-C4' energy: -49.642 flat angles C4'-P-C4' energy: -50.878 flat angles P-C4'-P energy: -32.857 tors. eta vs tors. theta energy: -64.444 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: 8 ===================================== Write number: 469 Temperature: 0.950000 Total energy: -759.341400 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.341400 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.341400 (E_RNA) where: Base-Base interactions energy: -506.697 where: short stacking energy: -235.917 Base-Backbone interact. energy: -0.628 local terms energy: -252.015963 where: bonds (distance) C4'-P energy: -45.100 bonds (distance) P-C4' energy: -47.465 flat angles C4'-P-C4' energy: -50.888 flat angles P-C4'-P energy: -37.426 tors. eta vs tors. theta energy: -71.136 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: 9 ===================================== Write number: 469 Temperature: 1.000000 Total energy: -714.492235 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.492235 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.492235 (E_RNA) where: Base-Base interactions energy: -489.638 where: short stacking energy: -199.933 Base-Backbone interact. energy: -1.553 local terms energy: -223.300677 where: bonds (distance) C4'-P energy: -41.429 bonds (distance) P-C4' energy: -47.436 flat angles C4'-P-C4' energy: -46.185 flat angles P-C4'-P energy: -34.845 tors. eta vs tors. theta energy: -53.406 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 469 Temperature: 1.050000 Total energy: -699.286251 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.286251 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.286251 (E_RNA) where: Base-Base interactions energy: -480.770 where: short stacking energy: -221.348 Base-Backbone interact. energy: -1.128 local terms energy: -217.388739 where: bonds (distance) C4'-P energy: -45.503 bonds (distance) P-C4' energy: -36.277 flat angles C4'-P-C4' energy: -47.031 flat angles P-C4'-P energy: -28.182 tors. eta vs tors. theta energy: -60.396 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 469 Temperature: 1.100000 Total energy: -641.510745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -641.510745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -641.510745 (E_RNA) where: Base-Base interactions energy: -456.130 where: short stacking energy: -183.330 Base-Backbone interact. energy: -1.654 local terms energy: -183.726666 where: bonds (distance) C4'-P energy: -47.524 bonds (distance) P-C4' energy: -37.992 flat angles C4'-P-C4' energy: -33.877 flat angles P-C4'-P energy: -23.184 tors. eta vs tors. theta energy: -41.150 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 469 Temperature: 1.150000 Total energy: -632.147703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.147703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.147703 (E_RNA) where: Base-Base interactions energy: -430.740 where: short stacking energy: -183.869 Base-Backbone interact. energy: -0.890 local terms energy: -200.517878 where: bonds (distance) C4'-P energy: -38.969 bonds (distance) P-C4' energy: -38.380 flat angles C4'-P-C4' energy: -44.984 flat angles P-C4'-P energy: -28.728 tors. eta vs tors. theta energy: -49.458 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: 7, replica: 4 ===================================== Write number: 469 Temperature: 1.200000 Total energy: -506.680775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.680775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.680775 (E_RNA) where: Base-Base interactions energy: -313.060 where: short stacking energy: -154.469 Base-Backbone interact. energy: -0.311 local terms energy: -193.310627 where: bonds (distance) C4'-P energy: -37.360 bonds (distance) P-C4' energy: -49.361 flat angles C4'-P-C4' energy: -44.782 flat angles P-C4'-P energy: -24.365 tors. eta vs tors. theta energy: -37.443 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 469 Temperature: 1.250000 Total energy: -305.130668 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.130668 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.130668 (E_RNA) where: Base-Base interactions energy: -146.156 where: short stacking energy: -100.962 Base-Backbone interact. energy: -0.635 local terms energy: -158.338987 where: bonds (distance) C4'-P energy: -43.461 bonds (distance) P-C4' energy: -46.368 flat angles C4'-P-C4' energy: -44.351 flat angles P-C4'-P energy: -17.777 tors. eta vs tors. theta energy: -6.382 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: 9, replica: 1 ===================================== Write number: 469 Temperature: 1.300000 Total energy: -253.950279 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -253.950279 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -253.950279 (E_RNA) where: Base-Base interactions energy: -124.099 where: short stacking energy: -75.842 Base-Backbone interact. energy: 0.192 local terms energy: -130.043322 where: bonds (distance) C4'-P energy: -41.408 bonds (distance) P-C4' energy: -44.537 flat angles C4'-P-C4' energy: -33.598 flat angles P-C4'-P energy: -12.412 tors. eta vs tors. theta energy: 1.912 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: 10, replica: 7 ===================================== Write number: 469 Temperature: 1.350000 Total energy: -241.256367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -241.256367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -241.256367 (E_RNA) where: Base-Base interactions energy: -110.093 where: short stacking energy: -76.796 Base-Backbone interact. energy: 4.036 local terms energy: -135.199332 where: bonds (distance) C4'-P energy: -40.568 bonds (distance) P-C4' energy: -36.265 flat angles C4'-P-C4' energy: -25.277 flat angles P-C4'-P energy: -21.485 tors. eta vs tors. theta energy: -11.604 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: 1, replica: 8 ===================================== Write number: 470 Temperature: 0.900000 Total energy: -769.928666 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.928666 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.928666 (E_RNA) where: Base-Base interactions energy: -518.572 where: short stacking energy: -239.509 Base-Backbone interact. energy: -0.315 local terms energy: -251.041471 where: bonds (distance) C4'-P energy: -39.930 bonds (distance) P-C4' energy: -49.825 flat angles C4'-P-C4' energy: -57.452 flat angles P-C4'-P energy: -32.860 tors. eta vs tors. theta energy: -70.975 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: 3 ===================================== Write number: 470 Temperature: 0.950000 Total energy: -767.394414 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -767.394414 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -767.394414 (E_RNA) where: Base-Base interactions energy: -511.582 where: short stacking energy: -214.715 Base-Backbone interact. energy: -0.947 local terms energy: -254.865462 where: bonds (distance) C4'-P energy: -48.329 bonds (distance) P-C4' energy: -52.081 flat angles C4'-P-C4' energy: -53.956 flat angles P-C4'-P energy: -33.921 tors. eta vs tors. theta energy: -66.578 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: 3, replica: 9 ===================================== Write number: 470 Temperature: 1.000000 Total energy: -715.731287 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.731287 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.731287 (E_RNA) where: Base-Base interactions energy: -486.258 where: short stacking energy: -203.322 Base-Backbone interact. energy: -1.400 local terms energy: -228.073486 where: bonds (distance) C4'-P energy: -45.256 bonds (distance) P-C4' energy: -47.027 flat angles C4'-P-C4' energy: -52.211 flat angles P-C4'-P energy: -27.506 tors. eta vs tors. theta energy: -56.074 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 6 ===================================== Write number: 470 Temperature: 1.050000 Total energy: -699.249521 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -699.249521 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -699.249521 (E_RNA) where: Base-Base interactions energy: -469.770 where: short stacking energy: -214.887 Base-Backbone interact. energy: -0.789 local terms energy: -228.690573 where: bonds (distance) C4'-P energy: -43.962 bonds (distance) P-C4' energy: -42.009 flat angles C4'-P-C4' energy: -53.598 flat angles P-C4'-P energy: -26.317 tors. eta vs tors. theta energy: -62.805 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: 5, replica: 2 ===================================== Write number: 470 Temperature: 1.100000 Total energy: -658.407136 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -658.407136 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -658.407136 (E_RNA) where: Base-Base interactions energy: -455.174 where: short stacking energy: -193.553 Base-Backbone interact. energy: -0.625 local terms energy: -202.607775 where: bonds (distance) C4'-P energy: -28.328 bonds (distance) P-C4' energy: -41.847 flat angles C4'-P-C4' energy: -48.682 flat angles P-C4'-P energy: -29.978 tors. eta vs tors. theta energy: -53.773 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: 10 ===================================== Write number: 470 Temperature: 1.150000 Total energy: -643.621937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -643.621937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -643.621937 (E_RNA) where: Base-Base interactions energy: -459.737 where: short stacking energy: -179.615 Base-Backbone interact. energy: -0.831 local terms energy: -183.054219 where: bonds (distance) C4'-P energy: -45.137 bonds (distance) P-C4' energy: -35.443 flat angles C4'-P-C4' energy: -40.599 flat angles P-C4'-P energy: -19.076 tors. eta vs tors. theta energy: -42.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 470 Temperature: 1.200000 Total energy: -493.387140 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.387140 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.387140 (E_RNA) where: Base-Base interactions energy: -302.416 where: short stacking energy: -139.785 Base-Backbone interact. energy: -0.727 local terms energy: -190.244214 where: bonds (distance) C4'-P energy: -40.207 bonds (distance) P-C4' energy: -38.793 flat angles C4'-P-C4' energy: -46.053 flat angles P-C4'-P energy: -27.778 tors. eta vs tors. theta energy: -37.412 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: 8, replica: 5 ===================================== Write number: 470 Temperature: 1.250000 Total energy: -270.644602 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -270.644602 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -270.644602 (E_RNA) where: Base-Base interactions energy: -131.934 where: short stacking energy: -82.099 Base-Backbone interact. energy: -0.298 local terms energy: -138.412271 where: bonds (distance) C4'-P energy: -35.398 bonds (distance) P-C4' energy: -38.532 flat angles C4'-P-C4' energy: -38.315 flat angles P-C4'-P energy: -22.350 tors. eta vs tors. theta energy: -3.818 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 470 Temperature: 1.300000 Total energy: -243.714692 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -243.714692 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -243.714692 (E_RNA) where: Base-Base interactions energy: -103.139 where: short stacking energy: -65.391 Base-Backbone interact. energy: -0.186 local terms energy: -140.388934 where: bonds (distance) C4'-P energy: -40.025 bonds (distance) P-C4' energy: -39.127 flat angles C4'-P-C4' energy: -39.880 flat angles P-C4'-P energy: -25.903 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: 10, replica: 7 ===================================== Write number: 470 Temperature: 1.350000 Total energy: -191.302983 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -191.302983 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -191.302983 (E_RNA) where: Base-Base interactions energy: -65.712 where: short stacking energy: -49.966 Base-Backbone interact. energy: -0.569 local terms energy: -125.022108 where: bonds (distance) C4'-P energy: -43.535 bonds (distance) P-C4' energy: -46.002 flat angles C4'-P-C4' energy: -32.076 flat angles P-C4'-P energy: -17.443 tors. eta vs tors. theta energy: 14.034 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: 1, replica: 8 ===================================== Write number: 471 Temperature: 0.900000 Total energy: -769.069878 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.069878 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.069878 (E_RNA) where: Base-Base interactions energy: -517.544 where: short stacking energy: -237.089 Base-Backbone interact. energy: 0.186 local terms energy: -251.712246 where: bonds (distance) C4'-P energy: -46.930 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -55.527 flat angles P-C4'-P energy: -35.386 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: 2, replica: 3 ===================================== Write number: 471 Temperature: 0.950000 Total energy: -759.032775 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -759.032775 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -759.032775 (E_RNA) where: Base-Base interactions energy: -529.711 where: short stacking energy: -221.340 Base-Backbone interact. energy: 0.138 local terms energy: -229.459469 where: bonds (distance) C4'-P energy: -41.684 bonds (distance) P-C4' energy: -39.576 flat angles C4'-P-C4' energy: -47.719 flat angles P-C4'-P energy: -29.684 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: 3, replica: 9 ===================================== Write number: 471 Temperature: 1.000000 Total energy: -706.284266 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.284266 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.284266 (E_RNA) where: Base-Base interactions energy: -486.627 where: short stacking energy: -207.175 Base-Backbone interact. energy: -0.331 local terms energy: -219.326037 where: bonds (distance) C4'-P energy: -34.964 bonds (distance) P-C4' energy: -46.315 flat angles C4'-P-C4' energy: -42.377 flat angles P-C4'-P energy: -35.580 tors. eta vs tors. theta energy: -60.091 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: 6 ===================================== Write number: 471 Temperature: 1.050000 Total energy: -700.406744 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.406744 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.406744 (E_RNA) where: Base-Base interactions energy: -472.824 where: short stacking energy: -219.468 Base-Backbone interact. energy: 0.281 local terms energy: -227.863888 where: bonds (distance) C4'-P energy: -32.905 bonds (distance) P-C4' energy: -49.324 flat angles C4'-P-C4' energy: -48.086 flat angles P-C4'-P energy: -33.835 tors. eta vs tors. theta energy: -63.714 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: 2 ===================================== Write number: 471 Temperature: 1.100000 Total energy: -639.503122 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.503122 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.503122 (E_RNA) where: Base-Base interactions energy: -455.375 where: short stacking energy: -190.489 Base-Backbone interact. energy: -2.748 local terms energy: -181.380295 where: bonds (distance) C4'-P energy: -19.509 bonds (distance) P-C4' energy: -40.514 flat angles C4'-P-C4' energy: -44.385 flat angles P-C4'-P energy: -27.818 tors. eta vs tors. theta energy: -49.154 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 471 Temperature: 1.150000 Total energy: -639.479497 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -639.479497 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -639.479497 (E_RNA) where: Base-Base interactions energy: -445.813 where: short stacking energy: -175.941 Base-Backbone interact. energy: -0.731 local terms energy: -192.934907 where: bonds (distance) C4'-P energy: -46.372 bonds (distance) P-C4' energy: -40.101 flat angles C4'-P-C4' energy: -40.817 flat angles P-C4'-P energy: -30.887 tors. eta vs tors. theta energy: -34.757 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: 471 Temperature: 1.200000 Total energy: -493.892830 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.892830 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.892830 (E_RNA) where: Base-Base interactions energy: -330.730 where: short stacking energy: -159.434 Base-Backbone interact. energy: 2.693 local terms energy: -165.856084 where: bonds (distance) C4'-P energy: -28.657 bonds (distance) P-C4' energy: -32.150 flat angles C4'-P-C4' energy: -36.354 flat angles P-C4'-P energy: -27.039 tors. eta vs tors. theta energy: -41.657 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: 8, replica: 1 ===================================== Write number: 471 Temperature: 1.250000 Total energy: -271.464890 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.464890 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.464890 (E_RNA) where: Base-Base interactions energy: -123.756 where: short stacking energy: -83.423 Base-Backbone interact. energy: 0.111 local terms energy: -147.819207 where: bonds (distance) C4'-P energy: -30.668 bonds (distance) P-C4' energy: -44.379 flat angles C4'-P-C4' energy: -40.568 flat angles P-C4'-P energy: -22.080 tors. eta vs tors. theta energy: -10.126 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: 5 ===================================== Write number: 471 Temperature: 1.300000 Total energy: -254.934767 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.934767 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.934767 (E_RNA) where: Base-Base interactions energy: -122.691 where: short stacking energy: -77.456 Base-Backbone interact. energy: -0.184 local terms energy: -132.059439 where: bonds (distance) C4'-P energy: -35.150 bonds (distance) P-C4' energy: -38.606 flat angles C4'-P-C4' energy: -36.190 flat angles P-C4'-P energy: -14.220 tors. eta vs tors. theta energy: -7.894 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: 10, replica: 7 ===================================== Write number: 471 Temperature: 1.350000 Total energy: -207.054931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.054931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.054931 (E_RNA) where: Base-Base interactions energy: -64.235 where: short stacking energy: -63.997 Base-Backbone interact. energy: -2.755 local terms energy: -140.064758 where: bonds (distance) C4'-P energy: -38.078 bonds (distance) P-C4' energy: -40.507 flat angles C4'-P-C4' energy: -36.882 flat angles P-C4'-P energy: -21.913 tors. eta vs tors. theta energy: -2.685 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 472 Temperature: 0.900000 Total energy: -779.379786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -779.379786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -779.379786 (E_RNA) where: Base-Base interactions energy: -522.479 where: short stacking energy: -232.225 Base-Backbone interact. energy: -0.442 local terms energy: -256.459140 where: bonds (distance) C4'-P energy: -50.980 bonds (distance) P-C4' energy: -49.289 flat angles C4'-P-C4' energy: -53.550 flat angles P-C4'-P energy: -34.185 tors. eta vs tors. theta energy: -68.455 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: 472 Temperature: 0.950000 Total energy: -760.938793 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.938793 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.938793 (E_RNA) where: Base-Base interactions energy: -523.208 where: short stacking energy: -223.020 Base-Backbone interact. energy: -0.895 local terms energy: -236.835287 where: bonds (distance) C4'-P energy: -47.257 bonds (distance) P-C4' energy: -46.864 flat angles C4'-P-C4' energy: -45.384 flat angles P-C4'-P energy: -30.989 tors. eta vs tors. theta energy: -66.341 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: 3, replica: 6 ===================================== Write number: 472 Temperature: 1.000000 Total energy: -735.914598 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -735.914598 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -735.914598 (E_RNA) where: Base-Base interactions energy: -493.367 where: short stacking energy: -233.424 Base-Backbone interact. energy: 0.303 local terms energy: -242.850890 where: bonds (distance) C4'-P energy: -41.499 bonds (distance) P-C4' energy: -43.686 flat angles C4'-P-C4' energy: -47.567 flat angles P-C4'-P energy: -36.452 tors. eta vs tors. theta energy: -73.648 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: 9 ===================================== Write number: 472 Temperature: 1.050000 Total energy: -706.257209 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -706.257209 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -706.257209 (E_RNA) where: Base-Base interactions energy: -485.739 where: short stacking energy: -212.043 Base-Backbone interact. energy: -0.190 local terms energy: -220.327709 where: bonds (distance) C4'-P energy: -39.378 bonds (distance) P-C4' energy: -41.525 flat angles C4'-P-C4' energy: -48.972 flat angles P-C4'-P energy: -27.300 tors. eta vs tors. theta energy: -63.153 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 472 Temperature: 1.100000 Total energy: -651.709413 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -651.709413 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -651.709413 (E_RNA) where: Base-Base interactions energy: -446.734 where: short stacking energy: -181.996 Base-Backbone interact. energy: -0.171 local terms energy: -204.804298 where: bonds (distance) C4'-P energy: -40.927 bonds (distance) P-C4' energy: -39.414 flat angles C4'-P-C4' energy: -50.000 flat angles P-C4'-P energy: -31.040 tors. eta vs tors. theta energy: -43.423 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: 6, replica: 2 ===================================== Write number: 472 Temperature: 1.150000 Total energy: -615.416899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -615.416899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -615.416899 (E_RNA) where: Base-Base interactions energy: -420.192 where: short stacking energy: -188.693 Base-Backbone interact. energy: -0.409 local terms energy: -194.815964 where: bonds (distance) C4'-P energy: -34.415 bonds (distance) P-C4' energy: -48.421 flat angles C4'-P-C4' energy: -38.703 flat angles P-C4'-P energy: -26.463 tors. eta vs tors. theta energy: -46.814 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: 7, replica: 4 ===================================== Write number: 472 Temperature: 1.200000 Total energy: -513.927931 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -513.927931 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -513.927931 (E_RNA) where: Base-Base interactions energy: -334.663 where: short stacking energy: -151.824 Base-Backbone interact. energy: -2.009 local terms energy: -177.255628 where: bonds (distance) C4'-P energy: -42.822 bonds (distance) P-C4' energy: -32.537 flat angles C4'-P-C4' energy: -35.745 flat angles P-C4'-P energy: -28.529 tors. eta vs tors. theta energy: -37.623 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: 1 ===================================== Write number: 472 Temperature: 1.250000 Total energy: -276.679163 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -276.679163 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -276.679163 (E_RNA) where: Base-Base interactions energy: -128.745 where: short stacking energy: -82.485 Base-Backbone interact. energy: 0.186 local terms energy: -148.120464 where: bonds (distance) C4'-P energy: -40.700 bonds (distance) P-C4' energy: -47.492 flat angles C4'-P-C4' energy: -26.747 flat angles P-C4'-P energy: -23.499 tors. eta vs tors. theta energy: -9.681 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: 472 Temperature: 1.300000 Total energy: -285.516888 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -285.516888 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -285.516888 (E_RNA) where: Base-Base interactions energy: -136.040 where: short stacking energy: -84.649 Base-Backbone interact. energy: -1.869 local terms energy: -147.608115 where: bonds (distance) C4'-P energy: -35.509 bonds (distance) P-C4' energy: -46.576 flat angles C4'-P-C4' energy: -37.059 flat angles P-C4'-P energy: -14.764 tors. eta vs tors. theta energy: -13.700 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 472 Temperature: 1.350000 Total energy: -189.324745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.324745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.324745 (E_RNA) where: Base-Base interactions energy: -76.931 where: short stacking energy: -73.418 Base-Backbone interact. energy: -0.508 local terms energy: -111.886024 where: bonds (distance) C4'-P energy: -27.379 bonds (distance) P-C4' energy: -36.649 flat angles C4'-P-C4' energy: -34.331 flat angles P-C4'-P energy: -17.608 tors. eta vs tors. theta energy: 4.080 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 473 Temperature: 0.900000 Total energy: -774.550112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.550112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.550112 (E_RNA) where: Base-Base interactions energy: -525.106 where: short stacking energy: -238.533 Base-Backbone interact. energy: -0.814 local terms energy: -248.629292 where: bonds (distance) C4'-P energy: -44.434 bonds (distance) P-C4' energy: -45.911 flat angles C4'-P-C4' energy: -54.161 flat angles P-C4'-P energy: -28.890 tors. eta vs tors. theta energy: -75.234 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: 2, replica: 3 ===================================== Write number: 473 Temperature: 0.950000 Total energy: -761.549785 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.549785 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.549785 (E_RNA) where: Base-Base interactions energy: -526.036 where: short stacking energy: -226.630 Base-Backbone interact. energy: -0.392 local terms energy: -235.122174 where: bonds (distance) C4'-P energy: -37.636 bonds (distance) P-C4' energy: -39.651 flat angles C4'-P-C4' energy: -53.066 flat angles P-C4'-P energy: -38.660 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: 6 ===================================== Write number: 473 Temperature: 1.000000 Total energy: -727.561026 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -727.561026 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -727.561026 (E_RNA) where: Base-Base interactions energy: -481.540 where: short stacking energy: -208.641 Base-Backbone interact. energy: -1.695 local terms energy: -244.325768 where: bonds (distance) C4'-P energy: -48.395 bonds (distance) P-C4' energy: -42.883 flat angles C4'-P-C4' energy: -49.380 flat angles P-C4'-P energy: -36.546 tors. eta vs tors. theta energy: -67.122 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 9 ===================================== Write number: 473 Temperature: 1.050000 Total energy: -705.391938 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -705.391938 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -705.391938 (E_RNA) where: Base-Base interactions energy: -489.054 where: short stacking energy: -210.092 Base-Backbone interact. energy: -1.052 local terms energy: -215.285253 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -34.643 flat angles C4'-P-C4' energy: -46.161 flat angles P-C4'-P energy: -34.430 tors. eta vs tors. theta energy: -61.036 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: 5, replica: 10 ===================================== Write number: 473 Temperature: 1.100000 Total energy: -654.848259 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -654.848259 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -654.848259 (E_RNA) where: Base-Base interactions energy: -463.754 where: short stacking energy: -178.173 Base-Backbone interact. energy: 2.176 local terms energy: -193.270063 where: bonds (distance) C4'-P energy: -31.273 bonds (distance) P-C4' energy: -45.083 flat angles C4'-P-C4' energy: -45.951 flat angles P-C4'-P energy: -28.008 tors. eta vs tors. theta energy: -42.954 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: 2 ===================================== Write number: 473 Temperature: 1.150000 Total energy: -620.312409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -620.312409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -620.312409 (E_RNA) where: Base-Base interactions energy: -432.516 where: short stacking energy: -192.383 Base-Backbone interact. energy: -0.439 local terms energy: -187.358018 where: bonds (distance) C4'-P energy: -36.181 bonds (distance) P-C4' energy: -46.478 flat angles C4'-P-C4' energy: -45.063 flat angles P-C4'-P energy: -17.966 tors. eta vs tors. theta energy: -41.670 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 473 Temperature: 1.200000 Total energy: -495.548058 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -495.548058 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -495.548058 (E_RNA) where: Base-Base interactions energy: -329.663 where: short stacking energy: -162.317 Base-Backbone interact. energy: 0.796 local terms energy: -166.681037 where: bonds (distance) C4'-P energy: -41.315 bonds (distance) P-C4' energy: -30.890 flat angles C4'-P-C4' energy: -34.711 flat angles P-C4'-P energy: -25.240 tors. eta vs tors. theta energy: -34.524 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 473 Temperature: 1.250000 Total energy: -289.796438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -289.796438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -289.796438 (E_RNA) where: Base-Base interactions energy: -139.813 where: short stacking energy: -81.477 Base-Backbone interact. energy: -1.071 local terms energy: -148.912709 where: bonds (distance) C4'-P energy: -29.684 bonds (distance) P-C4' energy: -42.920 flat angles C4'-P-C4' energy: -42.452 flat angles P-C4'-P energy: -23.178 tors. eta vs tors. theta energy: -10.678 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: 9, replica: 1 ===================================== Write number: 473 Temperature: 1.300000 Total energy: -322.140211 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -322.140211 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -322.140211 (E_RNA) where: Base-Base interactions energy: -176.073 where: short stacking energy: -104.350 Base-Backbone interact. energy: 1.250 local terms energy: -147.316888 where: bonds (distance) C4'-P energy: -40.493 bonds (distance) P-C4' energy: -40.798 flat angles C4'-P-C4' energy: -36.591 flat angles P-C4'-P energy: -20.436 tors. eta vs tors. theta energy: -9.000 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 473 Temperature: 1.350000 Total energy: -196.809987 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -196.809987 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -196.809987 (E_RNA) where: Base-Base interactions energy: -82.641 where: short stacking energy: -61.731 Base-Backbone interact. energy: 1.645 local terms energy: -115.813275 where: bonds (distance) C4'-P energy: -39.372 bonds (distance) P-C4' energy: -33.508 flat angles C4'-P-C4' energy: -24.345 flat angles P-C4'-P energy: -20.052 tors. eta vs tors. theta energy: 1.464 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: 8 ===================================== Write number: 474 Temperature: 0.900000 Total energy: -781.311171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.311171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.311171 (E_RNA) where: Base-Base interactions energy: -545.016 where: short stacking energy: -245.752 Base-Backbone interact. energy: -0.111 local terms energy: -236.183261 where: bonds (distance) C4'-P energy: -42.059 bonds (distance) P-C4' energy: -42.993 flat angles C4'-P-C4' energy: -46.597 flat angles P-C4'-P energy: -33.753 tors. eta vs tors. theta energy: -70.780 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: 2, replica: 3 ===================================== Write number: 474 Temperature: 0.950000 Total energy: -752.804612 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.804612 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.804612 (E_RNA) where: Base-Base interactions energy: -529.674 where: short stacking energy: -214.670 Base-Backbone interact. energy: -0.200 local terms energy: -222.930846 where: bonds (distance) C4'-P energy: -40.479 bonds (distance) P-C4' energy: -39.919 flat angles C4'-P-C4' energy: -47.695 flat angles P-C4'-P energy: -29.976 tors. eta vs tors. theta energy: -64.861 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 474 Temperature: 1.000000 Total energy: -726.201568 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -726.201568 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -726.201568 (E_RNA) where: Base-Base interactions energy: -516.330 where: short stacking energy: -209.255 Base-Backbone interact. energy: 0.043 local terms energy: -209.914621 where: bonds (distance) C4'-P energy: -35.790 bonds (distance) P-C4' energy: -39.596 flat angles C4'-P-C4' energy: -50.441 flat angles P-C4'-P energy: -25.975 tors. eta vs tors. theta energy: -58.112 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: 4, replica: 6 ===================================== Write number: 474 Temperature: 1.050000 Total energy: -724.109916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -724.109916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -724.109916 (E_RNA) where: Base-Base interactions energy: -479.018 where: short stacking energy: -237.148 Base-Backbone interact. energy: -0.284 local terms energy: -244.807850 where: bonds (distance) C4'-P energy: -46.452 bonds (distance) P-C4' energy: -46.786 flat angles C4'-P-C4' energy: -49.170 flat angles P-C4'-P energy: -31.614 tors. eta vs tors. theta energy: -70.786 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: 5, replica: 10 ===================================== Write number: 474 Temperature: 1.100000 Total energy: -653.414475 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -653.414475 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -653.414475 (E_RNA) where: Base-Base interactions energy: -465.537 where: short stacking energy: -179.620 Base-Backbone interact. energy: -0.690 local terms energy: -187.187443 where: bonds (distance) C4'-P energy: -40.231 bonds (distance) P-C4' energy: -37.740 flat angles C4'-P-C4' energy: -39.514 flat angles P-C4'-P energy: -25.869 tors. eta vs tors. theta energy: -43.832 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: 6, replica: 2 ===================================== Write number: 474 Temperature: 1.150000 Total energy: -601.223687 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -601.223687 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -601.223687 (E_RNA) where: Base-Base interactions energy: -428.285 where: short stacking energy: -178.651 Base-Backbone interact. energy: -0.370 local terms energy: -172.568507 where: bonds (distance) C4'-P energy: -32.659 bonds (distance) P-C4' energy: -43.480 flat angles C4'-P-C4' energy: -33.265 flat angles P-C4'-P energy: -22.554 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: 7, replica: 4 ===================================== Write number: 474 Temperature: 1.200000 Total energy: -498.142872 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -498.142872 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -498.142872 (E_RNA) where: Base-Base interactions energy: -314.413 where: short stacking energy: -144.021 Base-Backbone interact. energy: -0.959 local terms energy: -182.770999 where: bonds (distance) C4'-P energy: -34.833 bonds (distance) P-C4' energy: -47.189 flat angles C4'-P-C4' energy: -35.604 flat angles P-C4'-P energy: -28.868 tors. eta vs tors. theta energy: -36.276 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: 474 Temperature: 1.250000 Total energy: -258.389306 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -258.389306 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -258.389306 (E_RNA) where: Base-Base interactions energy: -109.364 where: short stacking energy: -68.931 Base-Backbone interact. energy: -0.550 local terms energy: -148.475783 where: bonds (distance) C4'-P energy: -42.136 bonds (distance) P-C4' energy: -36.942 flat angles C4'-P-C4' energy: -42.698 flat angles P-C4'-P energy: -23.790 tors. eta vs tors. theta energy: -2.910 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 474 Temperature: 1.300000 Total energy: -221.035554 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.035554 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.035554 (E_RNA) where: Base-Base interactions energy: -98.349 where: short stacking energy: -88.391 Base-Backbone interact. energy: -0.826 local terms energy: -121.859998 where: bonds (distance) C4'-P energy: -34.582 bonds (distance) P-C4' energy: -44.238 flat angles C4'-P-C4' energy: -33.644 flat angles P-C4'-P energy: -17.211 tors. eta vs tors. theta energy: 7.816 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: 10, replica: 1 ===================================== Write number: 474 Temperature: 1.350000 Total energy: -221.781891 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -221.781891 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -221.781891 (E_RNA) where: Base-Base interactions energy: -92.869 where: short stacking energy: -59.324 Base-Backbone interact. energy: 1.191 local terms energy: -130.103673 where: bonds (distance) C4'-P energy: -40.127 bonds (distance) P-C4' energy: -29.668 flat angles C4'-P-C4' energy: -30.286 flat angles P-C4'-P energy: -29.328 tors. eta vs tors. theta energy: -0.695 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: 8 ===================================== Write number: 475 Temperature: 0.900000 Total energy: -774.594557 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -774.594557 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -774.594557 (E_RNA) where: Base-Base interactions energy: -515.346 where: short stacking energy: -229.247 Base-Backbone interact. energy: 0.034 local terms energy: -259.282720 where: bonds (distance) C4'-P energy: -47.829 bonds (distance) P-C4' energy: -51.246 flat angles C4'-P-C4' energy: -53.730 flat angles P-C4'-P energy: -37.039 tors. eta vs tors. theta energy: -69.438 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 475 Temperature: 0.950000 Total energy: -760.006873 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.006873 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.006873 (E_RNA) where: Base-Base interactions energy: -528.474 where: short stacking energy: -218.050 Base-Backbone interact. energy: 3.603 local terms energy: -235.135546 where: bonds (distance) C4'-P energy: -46.293 bonds (distance) P-C4' energy: -44.191 flat angles C4'-P-C4' energy: -49.141 flat angles P-C4'-P energy: -31.909 tors. eta vs tors. theta energy: -63.601 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: 9 ===================================== Write number: 475 Temperature: 1.000000 Total energy: -714.690317 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.690317 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.690317 (E_RNA) where: Base-Base interactions energy: -482.980 where: short stacking energy: -213.358 Base-Backbone interact. energy: -0.126 local terms energy: -231.583755 where: bonds (distance) C4'-P energy: -42.175 bonds (distance) P-C4' energy: -39.757 flat angles C4'-P-C4' energy: -51.451 flat angles P-C4'-P energy: -36.238 tors. eta vs tors. theta energy: -61.963 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: 6 ===================================== Write number: 475 Temperature: 1.050000 Total energy: -701.916090 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -701.916090 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -701.916090 (E_RNA) where: Base-Base interactions energy: -471.358 where: short stacking energy: -210.878 Base-Backbone interact. energy: -0.105 local terms energy: -230.452850 where: bonds (distance) C4'-P energy: -43.999 bonds (distance) P-C4' energy: -43.225 flat angles C4'-P-C4' energy: -51.439 flat angles P-C4'-P energy: -28.623 tors. eta vs tors. theta energy: -63.166 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: 10 ===================================== Write number: 475 Temperature: 1.100000 Total energy: -671.031301 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -671.031301 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -671.031301 (E_RNA) where: Base-Base interactions energy: -457.338 where: short stacking energy: -184.379 Base-Backbone interact. energy: -0.595 local terms energy: -213.097833 where: bonds (distance) C4'-P energy: -46.295 bonds (distance) P-C4' energy: -40.397 flat angles C4'-P-C4' energy: -49.412 flat angles P-C4'-P energy: -31.554 tors. eta vs tors. theta energy: -45.440 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 2 ===================================== Write number: 475 Temperature: 1.150000 Total energy: -617.616706 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.616706 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.616706 (E_RNA) where: Base-Base interactions energy: -416.659 where: short stacking energy: -165.838 Base-Backbone interact. energy: 1.386 local terms energy: -202.344296 where: bonds (distance) C4'-P energy: -46.619 bonds (distance) P-C4' energy: -44.131 flat angles C4'-P-C4' energy: -42.108 flat angles P-C4'-P energy: -29.347 tors. eta vs tors. theta energy: -40.138 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: 7, replica: 4 ===================================== Write number: 475 Temperature: 1.200000 Total energy: -509.711892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.711892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.711892 (E_RNA) where: Base-Base interactions energy: -327.043 where: short stacking energy: -165.472 Base-Backbone interact. energy: 1.709 local terms energy: -184.378229 where: bonds (distance) C4'-P energy: -36.350 bonds (distance) P-C4' energy: -33.259 flat angles C4'-P-C4' energy: -42.778 flat angles P-C4'-P energy: -28.898 tors. eta vs tors. theta energy: -43.093 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 475 Temperature: 1.250000 Total energy: -232.746112 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.746112 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.746112 (E_RNA) where: Base-Base interactions energy: -86.699 where: short stacking energy: -66.342 Base-Backbone interact. energy: -0.675 local terms energy: -145.372546 where: bonds (distance) C4'-P energy: -31.661 bonds (distance) P-C4' energy: -41.200 flat angles C4'-P-C4' energy: -43.917 flat angles P-C4'-P energy: -28.022 tors. eta vs tors. theta energy: -0.573 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: 9, replica: 5 ===================================== Write number: 475 Temperature: 1.300000 Total energy: -248.231025 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.231025 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.231025 (E_RNA) where: Base-Base interactions energy: -110.603 where: short stacking energy: -61.386 Base-Backbone interact. energy: -1.998 local terms energy: -135.629775 where: bonds (distance) C4'-P energy: -40.722 bonds (distance) P-C4' energy: -40.639 flat angles C4'-P-C4' energy: -39.679 flat angles P-C4'-P energy: -21.726 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: 10, replica: 1 ===================================== Write number: 475 Temperature: 1.350000 Total energy: -215.331441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -215.331441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -215.331441 (E_RNA) where: Base-Base interactions energy: -77.539 where: short stacking energy: -69.465 Base-Backbone interact. energy: -1.175 local terms energy: -136.617895 where: bonds (distance) C4'-P energy: -35.502 bonds (distance) P-C4' energy: -38.269 flat angles C4'-P-C4' energy: -35.014 flat angles P-C4'-P energy: -15.169 tors. eta vs tors. theta energy: -12.663 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 8 ===================================== Write number: 476 Temperature: 0.900000 Total energy: -769.441682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -769.441682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -769.441682 (E_RNA) where: Base-Base interactions energy: -529.117 where: short stacking energy: -231.930 Base-Backbone interact. energy: -0.138 local terms energy: -240.186639 where: bonds (distance) C4'-P energy: -40.308 bonds (distance) P-C4' energy: -52.235 flat angles C4'-P-C4' energy: -51.963 flat angles P-C4'-P energy: -28.637 tors. eta vs tors. theta energy: -67.044 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 476 Temperature: 0.950000 Total energy: -745.156972 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.156972 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.156972 (E_RNA) where: Base-Base interactions energy: -520.068 where: short stacking energy: -227.712 Base-Backbone interact. energy: 1.462 local terms energy: -226.550840 where: bonds (distance) C4'-P energy: -40.566 bonds (distance) P-C4' energy: -44.426 flat angles C4'-P-C4' energy: -42.085 flat angles P-C4'-P energy: -32.590 tors. eta vs tors. theta energy: -66.884 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 476 Temperature: 1.000000 Total energy: -722.810270 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -722.810270 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -722.810270 (E_RNA) where: Base-Base interactions energy: -494.233 where: short stacking energy: -202.824 Base-Backbone interact. energy: 0.212 local terms energy: -228.788968 where: bonds (distance) C4'-P energy: -43.148 bonds (distance) P-C4' energy: -51.957 flat angles C4'-P-C4' energy: -42.608 flat angles P-C4'-P energy: -34.292 tors. eta vs tors. theta energy: -56.784 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: 4, replica: 6 ===================================== Write number: 476 Temperature: 1.050000 Total energy: -723.698050 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -723.698050 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -723.698050 (E_RNA) where: Base-Base interactions energy: -482.539 where: short stacking energy: -218.826 Base-Backbone interact. energy: -0.742 local terms energy: -240.416840 where: bonds (distance) C4'-P energy: -41.146 bonds (distance) P-C4' energy: -45.318 flat angles C4'-P-C4' energy: -52.620 flat angles P-C4'-P energy: -29.836 tors. eta vs tors. theta energy: -71.497 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: 5, replica: 2 ===================================== Write number: 476 Temperature: 1.100000 Total energy: -662.042533 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -662.042533 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -662.042533 (E_RNA) where: Base-Base interactions energy: -443.062 where: short stacking energy: -187.413 Base-Backbone interact. energy: 1.481 local terms energy: -220.461858 where: bonds (distance) C4'-P energy: -41.494 bonds (distance) P-C4' energy: -46.628 flat angles C4'-P-C4' energy: -46.542 flat angles P-C4'-P energy: -37.642 tors. eta vs tors. theta energy: -48.156 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: 10 ===================================== Write number: 476 Temperature: 1.150000 Total energy: -636.043732 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -636.043732 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -636.043732 (E_RNA) where: Base-Base interactions energy: -423.666 where: short stacking energy: -168.265 Base-Backbone interact. energy: -2.061 local terms energy: -210.316503 where: bonds (distance) C4'-P energy: -43.894 bonds (distance) P-C4' energy: -52.176 flat angles C4'-P-C4' energy: -46.223 flat angles P-C4'-P energy: -26.427 tors. eta vs tors. theta energy: -41.596 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: 7, replica: 4 ===================================== Write number: 476 Temperature: 1.200000 Total energy: -482.395118 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -482.395118 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -482.395118 (E_RNA) where: Base-Base interactions energy: -302.524 where: short stacking energy: -146.754 Base-Backbone interact. energy: 0.915 local terms energy: -180.786975 where: bonds (distance) C4'-P energy: -39.911 bonds (distance) P-C4' energy: -40.537 flat angles C4'-P-C4' energy: -42.912 flat angles P-C4'-P energy: -15.313 tors. eta vs tors. theta energy: -42.114 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: 7 ===================================== Write number: 476 Temperature: 1.250000 Total energy: -337.084788 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -337.084788 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -337.084788 (E_RNA) where: Base-Base interactions energy: -170.356 where: short stacking energy: -101.699 Base-Backbone interact. energy: 0.477 local terms energy: -167.205389 where: bonds (distance) C4'-P energy: -32.414 bonds (distance) P-C4' energy: -49.092 flat angles C4'-P-C4' energy: -39.794 flat angles P-C4'-P energy: -26.095 tors. eta vs tors. theta energy: -19.811 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: 476 Temperature: 1.300000 Total energy: -280.738671 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -280.738671 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -280.738671 (E_RNA) where: Base-Base interactions energy: -144.041 where: short stacking energy: -72.457 Base-Backbone interact. energy: 1.850 local terms energy: -138.547633 where: bonds (distance) C4'-P energy: -34.183 bonds (distance) P-C4' energy: -40.589 flat angles C4'-P-C4' energy: -37.803 flat angles P-C4'-P energy: -11.127 tors. eta vs tors. theta energy: -14.846 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: 1 ===================================== Write number: 476 Temperature: 1.350000 Total energy: -220.782068 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -220.782068 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -220.782068 (E_RNA) where: Base-Base interactions energy: -94.005 where: short stacking energy: -66.407 Base-Backbone interact. energy: -1.561 local terms energy: -125.216157 where: bonds (distance) C4'-P energy: -40.646 bonds (distance) P-C4' energy: -31.400 flat angles C4'-P-C4' energy: -34.048 flat angles P-C4'-P energy: -21.920 tors. eta vs tors. theta energy: 2.798 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: 8 ===================================== Write number: 477 Temperature: 0.900000 Total energy: -758.166214 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -758.166214 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -758.166214 (E_RNA) where: Base-Base interactions energy: -510.228 where: short stacking energy: -224.010 Base-Backbone interact. energy: -1.844 local terms energy: -246.094940 where: bonds (distance) C4'-P energy: -42.871 bonds (distance) P-C4' energy: -48.335 flat angles C4'-P-C4' energy: -52.645 flat angles P-C4'-P energy: -36.373 tors. eta vs tors. theta energy: -65.871 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: 3 ===================================== Write number: 477 Temperature: 0.950000 Total energy: -740.018849 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -740.018849 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -740.018849 (E_RNA) where: Base-Base interactions energy: -508.403 where: short stacking energy: -217.739 Base-Backbone interact. energy: 0.289 local terms energy: -231.904498 where: bonds (distance) C4'-P energy: -44.101 bonds (distance) P-C4' energy: -43.252 flat angles C4'-P-C4' energy: -48.423 flat angles P-C4'-P energy: -29.286 tors. eta vs tors. theta energy: -66.843 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 477 Temperature: 1.000000 Total energy: -719.386942 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.386942 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.386942 (E_RNA) where: Base-Base interactions energy: -480.185 where: short stacking energy: -213.402 Base-Backbone interact. energy: -0.445 local terms energy: -238.757184 where: bonds (distance) C4'-P energy: -38.126 bonds (distance) P-C4' energy: -48.431 flat angles C4'-P-C4' energy: -50.714 flat angles P-C4'-P energy: -38.833 tors. eta vs tors. theta energy: -62.653 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: 2 ===================================== Write number: 477 Temperature: 1.050000 Total energy: -680.554276 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -680.554276 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -680.554276 (E_RNA) where: Base-Base interactions energy: -466.796 where: short stacking energy: -189.227 Base-Backbone interact. energy: -0.298 local terms energy: -213.459620 where: bonds (distance) C4'-P energy: -45.711 bonds (distance) P-C4' energy: -39.175 flat angles C4'-P-C4' energy: -45.654 flat angles P-C4'-P energy: -31.753 tors. eta vs tors. theta energy: -51.166 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: 6 ===================================== Write number: 477 Temperature: 1.100000 Total energy: -693.339978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.339978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.339978 (E_RNA) where: Base-Base interactions energy: -475.468 where: short stacking energy: -197.335 Base-Backbone interact. energy: 5.698 local terms energy: -223.570306 where: bonds (distance) C4'-P energy: -45.768 bonds (distance) P-C4' energy: -40.576 flat angles C4'-P-C4' energy: -45.203 flat angles P-C4'-P energy: -36.038 tors. eta vs tors. theta energy: -55.985 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 477 Temperature: 1.150000 Total energy: -617.930920 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -617.930920 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -617.930920 (E_RNA) where: Base-Base interactions energy: -423.431 where: short stacking energy: -166.215 Base-Backbone interact. energy: -1.789 local terms energy: -192.710997 where: bonds (distance) C4'-P energy: -37.426 bonds (distance) P-C4' energy: -42.370 flat angles C4'-P-C4' energy: -37.186 flat angles P-C4'-P energy: -34.553 tors. eta vs tors. theta energy: -41.176 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: 4 ===================================== Write number: 477 Temperature: 1.200000 Total energy: -500.914421 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -500.914421 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -500.914421 (E_RNA) where: Base-Base interactions energy: -306.134 where: short stacking energy: -140.591 Base-Backbone interact. energy: -0.233 local terms energy: -194.547432 where: bonds (distance) C4'-P energy: -42.047 bonds (distance) P-C4' energy: -49.409 flat angles C4'-P-C4' energy: -45.711 flat angles P-C4'-P energy: -21.199 tors. eta vs tors. theta energy: -36.181 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: 8, replica: 7 ===================================== Write number: 477 Temperature: 1.250000 Total energy: -251.682474 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -251.682474 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -251.682474 (E_RNA) where: Base-Base interactions energy: -107.469 where: short stacking energy: -79.309 Base-Backbone interact. energy: 1.605 local terms energy: -145.818868 where: bonds (distance) C4'-P energy: -32.268 bonds (distance) P-C4' energy: -45.578 flat angles C4'-P-C4' energy: -27.584 flat angles P-C4'-P energy: -26.746 tors. eta vs tors. theta energy: -13.643 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: 9, replica: 5 ===================================== Write number: 477 Temperature: 1.300000 Total energy: -282.573649 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -282.573649 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -282.573649 (E_RNA) where: Base-Base interactions energy: -128.980 where: short stacking energy: -73.544 Base-Backbone interact. energy: 0.922 local terms energy: -154.514741 where: bonds (distance) C4'-P energy: -38.065 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -41.472 flat angles P-C4'-P energy: -30.774 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: 10, replica: 1 ===================================== Write number: 477 Temperature: 1.350000 Total energy: -201.437835 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -201.437835 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -201.437835 (E_RNA) where: Base-Base interactions energy: -84.653 where: short stacking energy: -57.701 Base-Backbone interact. energy: 1.427 local terms energy: -118.211936 where: bonds (distance) C4'-P energy: -31.964 bonds (distance) P-C4' energy: -36.826 flat angles C4'-P-C4' energy: -37.016 flat angles P-C4'-P energy: -21.427 tors. eta vs tors. theta energy: 9.021 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: 1, replica: 3 ===================================== Write number: 478 Temperature: 0.900000 Total energy: -760.317045 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.317045 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.317045 (E_RNA) where: Base-Base interactions energy: -523.704 where: short stacking energy: -227.244 Base-Backbone interact. energy: 0.139 local terms energy: -236.751545 where: bonds (distance) C4'-P energy: -48.169 bonds (distance) P-C4' energy: -41.020 flat angles C4'-P-C4' energy: -45.639 flat angles P-C4'-P energy: -35.281 tors. eta vs tors. theta energy: -66.642 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: 8 ===================================== Write number: 478 Temperature: 0.950000 Total energy: -761.952678 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -761.952678 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -761.952678 (E_RNA) where: Base-Base interactions energy: -510.832 where: short stacking energy: -238.753 Base-Backbone interact. energy: -0.040 local terms energy: -251.080889 where: bonds (distance) C4'-P energy: -39.016 bonds (distance) P-C4' energy: -49.167 flat angles C4'-P-C4' energy: -53.487 flat angles P-C4'-P energy: -41.302 tors. eta vs tors. theta energy: -68.108 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: 9 ===================================== Write number: 478 Temperature: 1.000000 Total energy: -717.758725 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.758725 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.758725 (E_RNA) where: Base-Base interactions energy: -500.595 where: short stacking energy: -207.954 Base-Backbone interact. energy: -1.151 local terms energy: -216.012104 where: bonds (distance) C4'-P energy: -40.179 bonds (distance) P-C4' energy: -43.946 flat angles C4'-P-C4' energy: -44.732 flat angles P-C4'-P energy: -29.816 tors. eta vs tors. theta energy: -57.340 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: 2 ===================================== Write number: 478 Temperature: 1.050000 Total energy: -650.410928 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -650.410928 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -650.410928 (E_RNA) where: Base-Base interactions energy: -453.644 where: short stacking energy: -189.098 Base-Backbone interact. energy: -0.330 local terms energy: -196.436904 where: bonds (distance) C4'-P energy: -37.221 bonds (distance) P-C4' energy: -46.583 flat angles C4'-P-C4' energy: -44.348 flat angles P-C4'-P energy: -25.267 tors. eta vs tors. theta energy: -43.018 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: 5, replica: 6 ===================================== Write number: 478 Temperature: 1.100000 Total energy: -694.854109 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.854109 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.854109 (E_RNA) where: Base-Base interactions energy: -478.614 where: short stacking energy: -210.068 Base-Backbone interact. energy: -1.007 local terms energy: -215.232908 where: bonds (distance) C4'-P energy: -36.295 bonds (distance) P-C4' energy: -42.866 flat angles C4'-P-C4' energy: -45.488 flat angles P-C4'-P energy: -30.751 tors. eta vs tors. theta energy: -59.833 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: 6, replica: 10 ===================================== Write number: 478 Temperature: 1.150000 Total energy: -623.447739 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -623.447739 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -623.447739 (E_RNA) where: Base-Base interactions energy: -429.019 where: short stacking energy: -174.218 Base-Backbone interact. energy: -0.892 local terms energy: -193.536454 where: bonds (distance) C4'-P energy: -39.754 bonds (distance) P-C4' energy: -42.280 flat angles C4'-P-C4' energy: -39.361 flat angles P-C4'-P energy: -26.405 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: 4 ===================================== Write number: 478 Temperature: 1.200000 Total energy: -488.879567 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -488.879567 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -488.879567 (E_RNA) where: Base-Base interactions energy: -301.229 where: short stacking energy: -142.189 Base-Backbone interact. energy: -0.815 local terms energy: -186.835321 where: bonds (distance) C4'-P energy: -35.991 bonds (distance) P-C4' energy: -38.765 flat angles C4'-P-C4' energy: -46.346 flat angles P-C4'-P energy: -20.368 tors. eta vs tors. theta energy: -45.366 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 478 Temperature: 1.250000 Total energy: -256.219534 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -256.219534 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -256.219534 (E_RNA) where: Base-Base interactions energy: -119.304 where: short stacking energy: -76.588 Base-Backbone interact. energy: -0.059 local terms energy: -136.856939 where: bonds (distance) C4'-P energy: -34.378 bonds (distance) P-C4' energy: -47.985 flat angles C4'-P-C4' energy: -29.784 flat angles P-C4'-P energy: -19.895 tors. eta vs tors. theta energy: -4.815 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: 478 Temperature: 1.300000 Total energy: -262.764302 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -262.764302 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -262.764302 (E_RNA) where: Base-Base interactions energy: -110.857 where: short stacking energy: -68.413 Base-Backbone interact. energy: -0.043 local terms energy: -151.864731 where: bonds (distance) C4'-P energy: -41.309 bonds (distance) P-C4' energy: -42.617 flat angles C4'-P-C4' energy: -40.931 flat angles P-C4'-P energy: -22.890 tors. eta vs tors. theta energy: -4.118 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: 10, replica: 1 ===================================== Write number: 478 Temperature: 1.350000 Total energy: -200.628636 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -200.628636 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -200.628636 (E_RNA) where: Base-Base interactions energy: -79.338 where: short stacking energy: -61.726 Base-Backbone interact. energy: 2.622 local terms energy: -123.912398 where: bonds (distance) C4'-P energy: -35.871 bonds (distance) P-C4' energy: -40.762 flat angles C4'-P-C4' energy: -39.576 flat angles P-C4'-P energy: -13.576 tors. eta vs tors. theta energy: 5.872 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: 1, replica: 3 ===================================== Write number: 479 Temperature: 0.900000 Total energy: -778.730984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -778.730984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -778.730984 (E_RNA) where: Base-Base interactions energy: -523.208 where: short stacking energy: -228.862 Base-Backbone interact. energy: -1.743 local terms energy: -253.779599 where: bonds (distance) C4'-P energy: -46.116 bonds (distance) P-C4' energy: -48.428 flat angles C4'-P-C4' energy: -52.673 flat angles P-C4'-P energy: -32.040 tors. eta vs tors. theta energy: -74.523 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: 8 ===================================== Write number: 479 Temperature: 0.950000 Total energy: -752.301396 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.301396 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.301396 (E_RNA) where: Base-Base interactions energy: -500.512 where: short stacking energy: -225.119 Base-Backbone interact. energy: -0.966 local terms energy: -250.824114 where: bonds (distance) C4'-P energy: -46.203 bonds (distance) P-C4' energy: -47.846 flat angles C4'-P-C4' energy: -52.438 flat angles P-C4'-P energy: -34.592 tors. eta vs tors. theta energy: -69.744 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: 9 ===================================== Write number: 479 Temperature: 1.000000 Total energy: -728.584078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -728.584078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -728.584078 (E_RNA) where: Base-Base interactions energy: -486.656 where: short stacking energy: -206.477 Base-Backbone interact. energy: -2.180 local terms energy: -239.748224 where: bonds (distance) C4'-P energy: -52.979 bonds (distance) P-C4' energy: -40.340 flat angles C4'-P-C4' energy: -52.021 flat angles P-C4'-P energy: -34.237 tors. eta vs tors. theta energy: -60.173 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: 4, replica: 6 ===================================== Write number: 479 Temperature: 1.050000 Total energy: -715.933524 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.933524 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.933524 (E_RNA) where: Base-Base interactions energy: -480.142 where: short stacking energy: -212.097 Base-Backbone interact. energy: -0.518 local terms energy: -235.273764 where: bonds (distance) C4'-P energy: -43.756 bonds (distance) P-C4' energy: -43.128 flat angles C4'-P-C4' energy: -54.378 flat angles P-C4'-P energy: -30.693 tors. eta vs tors. theta energy: -63.318 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: 5, replica: 2 ===================================== Write number: 479 Temperature: 1.100000 Total energy: -649.229461 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.229461 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.229461 (E_RNA) where: Base-Base interactions energy: -429.360 where: short stacking energy: -181.409 Base-Backbone interact. energy: -0.944 local terms energy: -218.925463 where: bonds (distance) C4'-P energy: -40.825 bonds (distance) P-C4' energy: -38.807 flat angles C4'-P-C4' energy: -51.089 flat angles P-C4'-P energy: -33.857 tors. eta vs tors. theta energy: -54.348 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 479 Temperature: 1.150000 Total energy: -622.875990 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -622.875990 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -622.875990 (E_RNA) where: Base-Base interactions energy: -427.818 where: short stacking energy: -170.140 Base-Backbone interact. energy: -1.259 local terms energy: -193.798393 where: bonds (distance) C4'-P energy: -37.722 bonds (distance) P-C4' energy: -26.536 flat angles C4'-P-C4' energy: -44.115 flat angles P-C4'-P energy: -34.939 tors. eta vs tors. theta energy: -50.485 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 479 Temperature: 1.200000 Total energy: -506.786978 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -506.786978 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -506.786978 (E_RNA) where: Base-Base interactions energy: -324.441 where: short stacking energy: -144.023 Base-Backbone interact. energy: -0.874 local terms energy: -181.471826 where: bonds (distance) C4'-P energy: -38.373 bonds (distance) P-C4' energy: -32.493 flat angles C4'-P-C4' energy: -47.284 flat angles P-C4'-P energy: -29.189 tors. eta vs tors. theta energy: -34.132 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 5 ===================================== Write number: 479 Temperature: 1.250000 Total energy: -350.470142 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -350.470142 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -350.470142 (E_RNA) where: Base-Base interactions energy: -186.517 where: short stacking energy: -104.542 Base-Backbone interact. energy: -1.115 local terms energy: -162.838733 where: bonds (distance) C4'-P energy: -39.000 bonds (distance) P-C4' energy: -39.471 flat angles C4'-P-C4' energy: -36.399 flat angles P-C4'-P energy: -31.682 tors. eta vs tors. theta energy: -16.287 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: 9, replica: 7 ===================================== Write number: 479 Temperature: 1.300000 Total energy: -263.941699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -263.941699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -263.941699 (E_RNA) where: Base-Base interactions energy: -128.028 where: short stacking energy: -59.976 Base-Backbone interact. energy: -0.941 local terms energy: -134.972091 where: bonds (distance) C4'-P energy: -37.702 bonds (distance) P-C4' energy: -35.388 flat angles C4'-P-C4' energy: -31.207 flat angles P-C4'-P energy: -27.893 tors. eta vs tors. theta energy: -2.783 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 1 ===================================== Write number: 479 Temperature: 1.350000 Total energy: -212.655195 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -212.655195 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -212.655195 (E_RNA) where: Base-Base interactions energy: -79.173 where: short stacking energy: -34.475 Base-Backbone interact. energy: 2.746 local terms energy: -136.228969 where: bonds (distance) C4'-P energy: -36.794 bonds (distance) P-C4' energy: -43.310 flat angles C4'-P-C4' energy: -36.111 flat angles P-C4'-P energy: -33.228 tors. eta vs tors. theta energy: 13.214 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 3 ===================================== Write number: 480 Temperature: 0.900000 Total energy: -770.764383 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -770.764383 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -770.764383 (E_RNA) where: Base-Base interactions energy: -521.184 where: short stacking energy: -228.637 Base-Backbone interact. energy: -2.234 local terms energy: -247.345907 where: bonds (distance) C4'-P energy: -50.193 bonds (distance) P-C4' energy: -47.086 flat angles C4'-P-C4' energy: -51.892 flat angles P-C4'-P energy: -33.826 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: 2, replica: 8 ===================================== Write number: 480 Temperature: 0.950000 Total energy: -755.538924 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.538924 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.538924 (E_RNA) where: Base-Base interactions energy: -527.254 where: short stacking energy: -234.474 Base-Backbone interact. energy: -0.937 local terms energy: -227.347606 where: bonds (distance) C4'-P energy: -41.402 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -47.991 flat angles P-C4'-P energy: -28.620 tors. eta vs tors. theta energy: -65.227 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: 3, replica: 9 ===================================== Write number: 480 Temperature: 1.000000 Total energy: -715.754960 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.754960 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.754960 (E_RNA) where: Base-Base interactions energy: -498.259 where: short stacking energy: -218.151 Base-Backbone interact. energy: 0.532 local terms energy: -218.028265 where: bonds (distance) C4'-P energy: -39.784 bonds (distance) P-C4' energy: -38.840 flat angles C4'-P-C4' energy: -48.459 flat angles P-C4'-P energy: -31.496 tors. eta vs tors. theta energy: -59.449 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: 4, replica: 6 ===================================== Write number: 480 Temperature: 1.050000 Total energy: -674.194210 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -674.194210 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -674.194210 (E_RNA) where: Base-Base interactions energy: -470.102 where: short stacking energy: -200.399 Base-Backbone interact. energy: -0.940 local terms energy: -203.151458 where: bonds (distance) C4'-P energy: -44.658 bonds (distance) P-C4' energy: -41.254 flat angles C4'-P-C4' energy: -47.544 flat angles P-C4'-P energy: -21.938 tors. eta vs tors. theta energy: -47.758 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: 2 ===================================== Write number: 480 Temperature: 1.100000 Total energy: -630.130376 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -630.130376 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -630.130376 (E_RNA) where: Base-Base interactions energy: -423.519 where: short stacking energy: -167.563 Base-Backbone interact. energy: -0.879 local terms energy: -205.731829 where: bonds (distance) C4'-P energy: -38.360 bonds (distance) P-C4' energy: -42.810 flat angles C4'-P-C4' energy: -48.831 flat angles P-C4'-P energy: -38.730 tors. eta vs tors. theta energy: -37.001 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 480 Temperature: 1.150000 Total energy: -600.547297 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -600.547297 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -600.547297 (E_RNA) where: Base-Base interactions energy: -402.613 where: short stacking energy: -164.970 Base-Backbone interact. energy: -1.312 local terms energy: -196.622292 where: bonds (distance) C4'-P energy: -44.549 bonds (distance) P-C4' energy: -47.340 flat angles C4'-P-C4' energy: -31.950 flat angles P-C4'-P energy: -28.281 tors. eta vs tors. theta energy: -44.502 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 480 Temperature: 1.200000 Total energy: -501.484710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -501.484710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -501.484710 (E_RNA) where: Base-Base interactions energy: -326.027 where: short stacking energy: -146.266 Base-Backbone interact. energy: 0.722 local terms energy: -176.179408 where: bonds (distance) C4'-P energy: -43.405 bonds (distance) P-C4' energy: -35.374 flat angles C4'-P-C4' energy: -33.792 flat angles P-C4'-P energy: -32.926 tors. eta vs tors. theta energy: -30.683 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: 480 Temperature: 1.250000 Total energy: -313.884239 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.884239 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.884239 (E_RNA) where: Base-Base interactions energy: -150.950 where: short stacking energy: -101.235 Base-Backbone interact. energy: 0.467 local terms energy: -163.401115 where: bonds (distance) C4'-P energy: -38.015 bonds (distance) P-C4' energy: -39.067 flat angles C4'-P-C4' energy: -40.971 flat angles P-C4'-P energy: -26.569 tors. eta vs tors. theta energy: -18.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 480 Temperature: 1.300000 Total energy: -269.309078 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -269.309078 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -269.309078 (E_RNA) where: Base-Base interactions energy: -125.833 where: short stacking energy: -84.155 Base-Backbone interact. energy: -0.722 local terms energy: -142.754507 where: bonds (distance) C4'-P energy: -26.128 bonds (distance) P-C4' energy: -36.945 flat angles C4'-P-C4' energy: -41.443 flat angles P-C4'-P energy: -25.269 tors. eta vs tors. theta energy: -12.969 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 7 ===================================== Write number: 480 Temperature: 1.350000 Total energy: -248.563998 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -248.563998 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -248.563998 (E_RNA) where: Base-Base interactions energy: -111.324 where: short stacking energy: -72.275 Base-Backbone interact. energy: -0.083 local terms energy: -137.157199 where: bonds (distance) C4'-P energy: -36.398 bonds (distance) P-C4' energy: -35.098 flat angles C4'-P-C4' energy: -43.512 flat angles P-C4'-P energy: -17.683 tors. eta vs tors. theta energy: -4.466 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: 1, replica: 3 ===================================== Write number: 481 Temperature: 0.900000 Total energy: -781.830786 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -781.830786 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -781.830786 (E_RNA) where: Base-Base interactions energy: -534.346 where: short stacking energy: -234.526 Base-Backbone interact. energy: -2.171 local terms energy: -245.313784 where: bonds (distance) C4'-P energy: -50.878 bonds (distance) P-C4' energy: -42.391 flat angles C4'-P-C4' energy: -51.346 flat angles P-C4'-P energy: -33.695 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: 2, replica: 9 ===================================== Write number: 481 Temperature: 0.950000 Total energy: -747.909623 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -747.909623 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -747.909623 (E_RNA) where: Base-Base interactions energy: -520.171 where: short stacking energy: -211.746 Base-Backbone interact. energy: -2.052 local terms energy: -225.686656 where: bonds (distance) C4'-P energy: -47.021 bonds (distance) P-C4' energy: -39.861 flat angles C4'-P-C4' energy: -48.807 flat angles P-C4'-P energy: -27.866 tors. eta vs tors. theta energy: -62.131 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: 8 ===================================== Write number: 481 Temperature: 1.000000 Total energy: -734.174189 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.174189 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.174189 (E_RNA) where: Base-Base interactions energy: -495.318 where: short stacking energy: -215.028 Base-Backbone interact. energy: -0.666 local terms energy: -238.189808 where: bonds (distance) C4'-P energy: -50.460 bonds (distance) P-C4' energy: -35.896 flat angles C4'-P-C4' energy: -50.508 flat angles P-C4'-P energy: -33.208 tors. eta vs tors. theta energy: -68.118 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: 2 ===================================== Write number: 481 Temperature: 1.050000 Total energy: -657.231553 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -657.231553 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -657.231553 (E_RNA) where: Base-Base interactions energy: -445.022 where: short stacking energy: -195.455 Base-Backbone interact. energy: -1.143 local terms energy: -211.067336 where: bonds (distance) C4'-P energy: -41.277 bonds (distance) P-C4' energy: -39.633 flat angles C4'-P-C4' energy: -45.829 flat angles P-C4'-P energy: -35.296 tors. eta vs tors. theta energy: -49.032 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: 6 ===================================== Write number: 481 Temperature: 1.100000 Total energy: -659.469419 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -659.469419 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -659.469419 (E_RNA) where: Base-Base interactions energy: -453.896 where: short stacking energy: -193.268 Base-Backbone interact. energy: -1.021 local terms energy: -204.552413 where: bonds (distance) C4'-P energy: -39.173 bonds (distance) P-C4' energy: -39.524 flat angles C4'-P-C4' energy: -45.367 flat angles P-C4'-P energy: -30.710 tors. eta vs tors. theta energy: -49.778 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 6, replica: 10 ===================================== Write number: 481 Temperature: 1.150000 Total energy: -602.490049 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.490049 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.490049 (E_RNA) where: Base-Base interactions energy: -419.751 where: short stacking energy: -186.213 Base-Backbone interact. energy: -0.596 local terms energy: -182.143726 where: bonds (distance) C4'-P energy: -26.261 bonds (distance) P-C4' energy: -46.077 flat angles C4'-P-C4' energy: -37.715 flat angles P-C4'-P energy: -24.429 tors. eta vs tors. theta energy: -47.661 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 481 Temperature: 1.200000 Total energy: -530.469104 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -530.469104 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -530.469104 (E_RNA) where: Base-Base interactions energy: -340.848 where: short stacking energy: -157.708 Base-Backbone interact. energy: -0.170 local terms energy: -189.451266 where: bonds (distance) C4'-P energy: -34.525 bonds (distance) P-C4' energy: -45.663 flat angles C4'-P-C4' energy: -40.493 flat angles P-C4'-P energy: -26.552 tors. eta vs tors. theta energy: -42.218 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 481 Temperature: 1.250000 Total energy: -312.209347 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -312.209347 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -312.209347 (E_RNA) where: Base-Base interactions energy: -154.332 where: short stacking energy: -85.911 Base-Backbone interact. energy: -0.399 local terms energy: -157.479005 where: bonds (distance) C4'-P energy: -35.999 bonds (distance) P-C4' energy: -46.705 flat angles C4'-P-C4' energy: -36.269 flat angles P-C4'-P energy: -18.315 tors. eta vs tors. theta energy: -20.191 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: 5 ===================================== Write number: 481 Temperature: 1.300000 Total energy: -287.106171 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -287.106171 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -287.106171 (E_RNA) where: Base-Base interactions energy: -146.255 where: short stacking energy: -82.609 Base-Backbone interact. energy: -0.400 local terms energy: -140.451474 where: bonds (distance) C4'-P energy: -29.927 bonds (distance) P-C4' energy: -36.339 flat angles C4'-P-C4' energy: -36.701 flat angles P-C4'-P energy: -28.448 tors. eta vs tors. theta energy: -9.037 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: 7 ===================================== Write number: 481 Temperature: 1.350000 Total energy: -202.546380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.546380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.546380 (E_RNA) where: Base-Base interactions energy: -77.982 where: short stacking energy: -52.465 Base-Backbone interact. energy: -0.841 local terms energy: -123.723459 where: bonds (distance) C4'-P energy: -36.528 bonds (distance) P-C4' energy: -42.472 flat angles C4'-P-C4' energy: -29.565 flat angles P-C4'-P energy: -20.111 tors. eta vs tors. theta energy: 4.952 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: 1, replica: 3 ===================================== Write number: 482 Temperature: 0.900000 Total energy: -772.875281 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.875281 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.875281 (E_RNA) where: Base-Base interactions energy: -528.337 where: short stacking energy: -227.577 Base-Backbone interact. energy: -1.784 local terms energy: -242.754045 where: bonds (distance) C4'-P energy: -52.963 bonds (distance) P-C4' energy: -44.107 flat angles C4'-P-C4' energy: -54.951 flat angles P-C4'-P energy: -30.707 tors. eta vs tors. theta energy: -60.026 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: 2, replica: 9 ===================================== Write number: 482 Temperature: 0.950000 Total energy: -748.904810 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -748.904810 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -748.904810 (E_RNA) where: Base-Base interactions energy: -514.148 where: short stacking energy: -218.404 Base-Backbone interact. energy: -1.154 local terms energy: -233.602971 where: bonds (distance) C4'-P energy: -38.027 bonds (distance) P-C4' energy: -44.873 flat angles C4'-P-C4' energy: -51.104 flat angles P-C4'-P energy: -34.601 tors. eta vs tors. theta energy: -64.997 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 482 Temperature: 1.000000 Total energy: -741.544059 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -741.544059 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -741.544059 (E_RNA) where: Base-Base interactions energy: -500.285 where: short stacking energy: -216.099 Base-Backbone interact. energy: -0.166 local terms energy: -241.093012 where: bonds (distance) C4'-P energy: -47.055 bonds (distance) P-C4' energy: -44.482 flat angles C4'-P-C4' energy: -45.516 flat angles P-C4'-P energy: -37.534 tors. eta vs tors. theta energy: -66.506 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: 2 ===================================== Write number: 482 Temperature: 1.050000 Total energy: -677.933393 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.933393 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.933393 (E_RNA) where: Base-Base interactions energy: -462.818 where: short stacking energy: -206.710 Base-Backbone interact. energy: -0.563 local terms energy: -214.552938 where: bonds (distance) C4'-P energy: -37.447 bonds (distance) P-C4' energy: -47.073 flat angles C4'-P-C4' energy: -47.905 flat angles P-C4'-P energy: -31.430 tors. eta vs tors. theta energy: -50.698 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: 5, replica: 10 ===================================== Write number: 482 Temperature: 1.100000 Total energy: -635.221179 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.221179 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.221179 (E_RNA) where: Base-Base interactions energy: -431.227 where: short stacking energy: -166.604 Base-Backbone interact. energy: 1.923 local terms energy: -205.916485 where: bonds (distance) C4'-P energy: -39.488 bonds (distance) P-C4' energy: -40.678 flat angles C4'-P-C4' energy: -40.392 flat angles P-C4'-P energy: -39.565 tors. eta vs tors. theta energy: -45.793 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: 6, replica: 6 ===================================== Write number: 482 Temperature: 1.150000 Total energy: -607.034795 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -607.034795 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -607.034795 (E_RNA) where: Base-Base interactions energy: -410.432 where: short stacking energy: -169.853 Base-Backbone interact. energy: -0.493 local terms energy: -196.110195 where: bonds (distance) C4'-P energy: -28.668 bonds (distance) P-C4' energy: -46.518 flat angles C4'-P-C4' energy: -52.961 flat angles P-C4'-P energy: -22.824 tors. eta vs tors. theta energy: -45.140 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: 4 ===================================== Write number: 482 Temperature: 1.200000 Total energy: -504.222713 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -504.222713 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -504.222713 (E_RNA) where: Base-Base interactions energy: -307.181 where: short stacking energy: -149.609 Base-Backbone interact. energy: -0.791 local terms energy: -196.250996 where: bonds (distance) C4'-P energy: -36.841 bonds (distance) P-C4' energy: -49.209 flat angles C4'-P-C4' energy: -47.618 flat angles P-C4'-P energy: -24.878 tors. eta vs tors. theta energy: -37.705 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 1 ===================================== Write number: 482 Temperature: 1.250000 Total energy: -299.366619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -299.366619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -299.366619 (E_RNA) where: Base-Base interactions energy: -132.432 where: short stacking energy: -93.632 Base-Backbone interact. energy: -0.655 local terms energy: -166.279996 where: bonds (distance) C4'-P energy: -36.612 bonds (distance) P-C4' energy: -46.267 flat angles C4'-P-C4' energy: -36.280 flat angles P-C4'-P energy: -20.924 tors. eta vs tors. theta energy: -26.198 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 7 ===================================== Write number: 482 Temperature: 1.300000 Total energy: -208.390267 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -208.390267 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -208.390267 (E_RNA) where: Base-Base interactions energy: -74.541 where: short stacking energy: -54.823 Base-Backbone interact. energy: 0.465 local terms energy: -134.314615 where: bonds (distance) C4'-P energy: -48.862 bonds (distance) P-C4' energy: -49.013 flat angles C4'-P-C4' energy: -28.883 flat angles P-C4'-P energy: -20.119 tors. eta vs tors. theta energy: 12.563 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 482 Temperature: 1.350000 Total energy: -223.638132 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -223.638132 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -223.638132 (E_RNA) where: Base-Base interactions energy: -65.277 where: short stacking energy: -60.039 Base-Backbone interact. energy: 1.224 local terms energy: -159.585681 where: bonds (distance) C4'-P energy: -39.619 bonds (distance) P-C4' energy: -39.150 flat angles C4'-P-C4' energy: -40.567 flat angles P-C4'-P energy: -30.665 tors. eta vs tors. theta energy: -9.585 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: 1, replica: 3 ===================================== Write number: 483 Temperature: 0.900000 Total energy: -771.817971 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -771.817971 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -771.817971 (E_RNA) where: Base-Base interactions energy: -525.943 where: short stacking energy: -227.077 Base-Backbone interact. energy: -0.505 local terms energy: -245.370215 where: bonds (distance) C4'-P energy: -51.764 bonds (distance) P-C4' energy: -45.058 flat angles C4'-P-C4' energy: -47.353 flat angles P-C4'-P energy: -35.872 tors. eta vs tors. theta energy: -65.324 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 483 Temperature: 0.950000 Total energy: -745.253759 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -745.253759 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -745.253759 (E_RNA) where: Base-Base interactions energy: -512.737 where: short stacking energy: -228.719 Base-Backbone interact. energy: -1.007 local terms energy: -231.509133 where: bonds (distance) C4'-P energy: -44.255 bonds (distance) P-C4' energy: -34.074 flat angles C4'-P-C4' energy: -53.416 flat angles P-C4'-P energy: -33.435 tors. eta vs tors. theta energy: -66.329 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 8 ===================================== Write number: 483 Temperature: 1.000000 Total energy: -737.403161 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -737.403161 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -737.403161 (E_RNA) where: Base-Base interactions energy: -502.397 where: short stacking energy: -222.568 Base-Backbone interact. energy: -1.551 local terms energy: -233.454876 where: bonds (distance) C4'-P energy: -35.410 bonds (distance) P-C4' energy: -42.665 flat angles C4'-P-C4' energy: -50.870 flat angles P-C4'-P energy: -39.392 tors. eta vs tors. theta energy: -65.116 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 10 ===================================== Write number: 483 Temperature: 1.050000 Total energy: -677.878682 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -677.878682 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -677.878682 (E_RNA) where: Base-Base interactions energy: -471.350 where: short stacking energy: -177.272 Base-Backbone interact. energy: -0.463 local terms energy: -206.065524 where: bonds (distance) C4'-P energy: -47.235 bonds (distance) P-C4' energy: -42.120 flat angles C4'-P-C4' energy: -42.152 flat angles P-C4'-P energy: -23.475 tors. eta vs tors. theta energy: -51.084 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 483 Temperature: 1.100000 Total energy: -652.579782 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.579782 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.579782 (E_RNA) where: Base-Base interactions energy: -445.139 where: short stacking energy: -185.887 Base-Backbone interact. energy: 0.010 local terms energy: -207.451070 where: bonds (distance) C4'-P energy: -36.817 bonds (distance) P-C4' energy: -42.578 flat angles C4'-P-C4' energy: -44.774 flat angles P-C4'-P energy: -31.063 tors. eta vs tors. theta energy: -52.220 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: 6, replica: 6 ===================================== Write number: 483 Temperature: 1.150000 Total energy: -602.695619 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -602.695619 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -602.695619 (E_RNA) where: Base-Base interactions energy: -408.847 where: short stacking energy: -190.087 Base-Backbone interact. energy: -0.399 local terms energy: -193.449501 where: bonds (distance) C4'-P energy: -34.002 bonds (distance) P-C4' energy: -38.871 flat angles C4'-P-C4' energy: -40.829 flat angles P-C4'-P energy: -28.329 tors. eta vs tors. theta energy: -51.418 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: 7, replica: 4 ===================================== Write number: 483 Temperature: 1.200000 Total energy: -492.282916 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -492.282916 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -492.282916 (E_RNA) where: Base-Base interactions energy: -312.061 where: short stacking energy: -151.298 Base-Backbone interact. energy: 1.256 local terms energy: -181.477763 where: bonds (distance) C4'-P energy: -39.927 bonds (distance) P-C4' energy: -39.025 flat angles C4'-P-C4' energy: -38.253 flat angles P-C4'-P energy: -34.507 tors. eta vs tors. theta energy: -29.764 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: 483 Temperature: 1.250000 Total energy: -232.956842 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -232.956842 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -232.956842 (E_RNA) where: Base-Base interactions energy: -94.076 where: short stacking energy: -80.706 Base-Backbone interact. energy: -0.409 local terms energy: -138.471977 where: bonds (distance) C4'-P energy: -36.804 bonds (distance) P-C4' energy: -41.475 flat angles C4'-P-C4' energy: -29.535 flat angles P-C4'-P energy: -26.520 tors. eta vs tors. theta energy: -4.137 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 483 Temperature: 1.300000 Total energy: -305.482899 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -305.482899 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -305.482899 (E_RNA) where: Base-Base interactions energy: -163.842 where: short stacking energy: -98.351 Base-Backbone interact. energy: 1.569 local terms energy: -143.209657 where: bonds (distance) C4'-P energy: -34.393 bonds (distance) P-C4' energy: -34.944 flat angles C4'-P-C4' energy: -38.250 flat angles P-C4'-P energy: -26.167 tors. eta vs tors. theta energy: -9.455 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 483 Temperature: 1.350000 Total energy: -209.929907 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -209.929907 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -209.929907 (E_RNA) where: Base-Base interactions energy: -67.442 where: short stacking energy: -57.375 Base-Backbone interact. energy: 3.756 local terms energy: -146.244087 where: bonds (distance) C4'-P energy: -35.469 bonds (distance) P-C4' energy: -42.847 flat angles C4'-P-C4' energy: -39.022 flat angles P-C4'-P energy: -33.493 tors. eta vs tors. theta energy: 4.587 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 484 Temperature: 0.900000 Total energy: -750.693877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -750.693877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -750.693877 (E_RNA) where: Base-Base interactions energy: -507.147 where: short stacking energy: -221.543 Base-Backbone interact. energy: -0.680 local terms energy: -242.866403 where: bonds (distance) C4'-P energy: -47.798 bonds (distance) P-C4' energy: -46.892 flat angles C4'-P-C4' energy: -52.722 flat angles P-C4'-P energy: -30.756 tors. eta vs tors. theta energy: -64.697 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: 2, replica: 3 ===================================== Write number: 484 Temperature: 0.950000 Total energy: -738.593052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -738.593052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -738.593052 (E_RNA) where: Base-Base interactions energy: -496.541 where: short stacking energy: -206.053 Base-Backbone interact. energy: 0.372 local terms energy: -242.424278 where: bonds (distance) C4'-P energy: -48.935 bonds (distance) P-C4' energy: -48.165 flat angles C4'-P-C4' energy: -50.949 flat angles P-C4'-P energy: -34.183 tors. eta vs tors. theta energy: -60.191 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: 484 Temperature: 1.000000 Total energy: -684.430944 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -684.430944 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -684.430944 (E_RNA) where: Base-Base interactions energy: -478.900 where: short stacking energy: -200.329 Base-Backbone interact. energy: 2.500 local terms energy: -208.030898 where: bonds (distance) C4'-P energy: -42.376 bonds (distance) P-C4' energy: -40.237 flat angles C4'-P-C4' energy: -48.969 flat angles P-C4'-P energy: -25.094 tors. eta vs tors. theta energy: -51.355 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: 8 ===================================== Write number: 484 Temperature: 1.050000 Total energy: -715.470736 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -715.470736 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -715.470736 (E_RNA) where: Base-Base interactions energy: -473.026 where: short stacking energy: -218.498 Base-Backbone interact. energy: -0.354 local terms energy: -242.090419 where: bonds (distance) C4'-P energy: -50.526 bonds (distance) P-C4' energy: -45.853 flat angles C4'-P-C4' energy: -47.018 flat angles P-C4'-P energy: -33.946 tors. eta vs tors. theta energy: -64.747 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 2 ===================================== Write number: 484 Temperature: 1.100000 Total energy: -665.552749 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -665.552749 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -665.552749 (E_RNA) where: Base-Base interactions energy: -468.163 where: short stacking energy: -198.252 Base-Backbone interact. energy: -1.102 local terms energy: -196.287399 where: bonds (distance) C4'-P energy: -39.566 bonds (distance) P-C4' energy: -36.597 flat angles C4'-P-C4' energy: -35.163 flat angles P-C4'-P energy: -34.772 tors. eta vs tors. theta energy: -50.189 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: 6 ===================================== Write number: 484 Temperature: 1.150000 Total energy: -592.397605 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -592.397605 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -592.397605 (E_RNA) where: Base-Base interactions energy: -397.302 where: short stacking energy: -164.301 Base-Backbone interact. energy: -1.123 local terms energy: -193.972610 where: bonds (distance) C4'-P energy: -38.958 bonds (distance) P-C4' energy: -39.869 flat angles C4'-P-C4' energy: -47.142 flat angles P-C4'-P energy: -23.860 tors. eta vs tors. theta energy: -44.144 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: 4 ===================================== Write number: 484 Temperature: 1.200000 Total energy: -509.568430 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -509.568430 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -509.568430 (E_RNA) where: Base-Base interactions energy: -314.986 where: short stacking energy: -168.152 Base-Backbone interact. energy: 1.574 local terms energy: -196.156335 where: bonds (distance) C4'-P energy: -35.756 bonds (distance) P-C4' energy: -49.050 flat angles C4'-P-C4' energy: -41.555 flat angles P-C4'-P energy: -25.229 tors. eta vs tors. theta energy: -44.567 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: 7 ===================================== Write number: 484 Temperature: 1.250000 Total energy: -254.783388 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -254.783388 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -254.783388 (E_RNA) where: Base-Base interactions energy: -98.336 where: short stacking energy: -85.332 Base-Backbone interact. energy: -0.037 local terms energy: -156.409525 where: bonds (distance) C4'-P energy: -35.835 bonds (distance) P-C4' energy: -44.779 flat angles C4'-P-C4' energy: -37.684 flat angles P-C4'-P energy: -22.573 tors. eta vs tors. theta energy: -15.539 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: 9, replica: 1 ===================================== Write number: 484 Temperature: 1.300000 Total energy: -271.256699 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -271.256699 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -271.256699 (E_RNA) where: Base-Base interactions energy: -126.390 where: short stacking energy: -75.269 Base-Backbone interact. energy: 0.843 local terms energy: -145.709627 where: bonds (distance) C4'-P energy: -39.422 bonds (distance) P-C4' energy: -33.139 flat angles C4'-P-C4' energy: -37.372 flat angles P-C4'-P energy: -24.599 tors. eta vs tors. theta energy: -11.177 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 484 Temperature: 1.350000 Total energy: -197.743889 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -197.743889 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -197.743889 (E_RNA) where: Base-Base interactions energy: -84.354 where: short stacking energy: -74.435 Base-Backbone interact. energy: 0.727 local terms energy: -114.117117 where: bonds (distance) C4'-P energy: -39.423 bonds (distance) P-C4' energy: -36.198 flat angles C4'-P-C4' energy: -24.659 flat angles P-C4'-P energy: -15.181 tors. eta vs tors. theta energy: 1.345 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 1, replica: 9 ===================================== Write number: 485 Temperature: 0.900000 Total energy: -746.767937 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -746.767937 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -746.767937 (E_RNA) where: Base-Base interactions energy: -514.319 where: short stacking energy: -205.022 Base-Backbone interact. energy: 0.068 local terms energy: -232.516582 where: bonds (distance) C4'-P energy: -42.644 bonds (distance) P-C4' energy: -53.072 flat angles C4'-P-C4' energy: -47.034 flat angles P-C4'-P energy: -30.313 tors. eta vs tors. theta energy: -59.454 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 3 ===================================== Write number: 485 Temperature: 0.950000 Total energy: -755.153500 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -755.153500 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -755.153500 (E_RNA) where: Base-Base interactions energy: -511.372 where: short stacking energy: -217.174 Base-Backbone interact. energy: -1.481 local terms energy: -242.300506 where: bonds (distance) C4'-P energy: -45.277 bonds (distance) P-C4' energy: -34.349 flat angles C4'-P-C4' energy: -56.146 flat angles P-C4'-P energy: -39.220 tors. eta vs tors. theta energy: -67.308 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: 3, replica: 10 ===================================== Write number: 485 Temperature: 1.000000 Total energy: -695.581380 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -695.581380 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -695.581380 (E_RNA) where: Base-Base interactions energy: -481.307 where: short stacking energy: -198.510 Base-Backbone interact. energy: -1.387 local terms energy: -212.888011 where: bonds (distance) C4'-P energy: -39.445 bonds (distance) P-C4' energy: -48.968 flat angles C4'-P-C4' energy: -43.344 flat angles P-C4'-P energy: -30.980 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: 4, replica: 2 ===================================== Write number: 485 Temperature: 1.050000 Total energy: -678.699162 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -678.699162 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -678.699162 (E_RNA) where: Base-Base interactions energy: -456.222 where: short stacking energy: -193.579 Base-Backbone interact. energy: -0.192 local terms energy: -222.285106 where: bonds (distance) C4'-P energy: -43.947 bonds (distance) P-C4' energy: -40.876 flat angles C4'-P-C4' energy: -48.290 flat angles P-C4'-P energy: -33.626 tors. eta vs tors. theta energy: -55.547 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: 5, replica: 8 ===================================== Write number: 485 Temperature: 1.100000 Total energy: -702.158180 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -702.158180 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -702.158180 (E_RNA) where: Base-Base interactions energy: -479.953 where: short stacking energy: -205.133 Base-Backbone interact. energy: -0.263 local terms energy: -221.941738 where: bonds (distance) C4'-P energy: -45.129 bonds (distance) P-C4' energy: -41.759 flat angles C4'-P-C4' energy: -39.915 flat angles P-C4'-P energy: -28.796 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: 6, replica: 6 ===================================== Write number: 485 Temperature: 1.150000 Total energy: -596.033688 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -596.033688 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -596.033688 (E_RNA) where: Base-Base interactions energy: -397.444 where: short stacking energy: -184.729 Base-Backbone interact. energy: -0.426 local terms energy: -198.163628 where: bonds (distance) C4'-P energy: -38.325 bonds (distance) P-C4' energy: -42.496 flat angles C4'-P-C4' energy: -41.262 flat angles P-C4'-P energy: -24.876 tors. eta vs tors. theta energy: -51.204 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: 4 ===================================== Write number: 485 Temperature: 1.200000 Total energy: -512.810052 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -512.810052 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -512.810052 (E_RNA) where: Base-Base interactions energy: -313.498 where: short stacking energy: -145.937 Base-Backbone interact. energy: -0.224 local terms energy: -199.087496 where: bonds (distance) C4'-P energy: -30.774 bonds (distance) P-C4' energy: -55.713 flat angles C4'-P-C4' energy: -46.864 flat angles P-C4'-P energy: -29.883 tors. eta vs tors. theta energy: -35.854 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: 7 ===================================== Write number: 485 Temperature: 1.250000 Total energy: -277.604063 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -277.604063 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -277.604063 (E_RNA) where: Base-Base interactions energy: -148.824 where: short stacking energy: -102.143 Base-Backbone interact. energy: -1.306 local terms energy: -127.474857 where: bonds (distance) C4'-P energy: -35.087 bonds (distance) P-C4' energy: -40.327 flat angles C4'-P-C4' energy: -21.831 flat angles P-C4'-P energy: -17.751 tors. eta vs tors. theta energy: -12.480 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: 485 Temperature: 1.300000 Total energy: -203.044472 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -203.044472 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -203.044472 (E_RNA) where: Base-Base interactions energy: -69.627 where: short stacking energy: -48.519 Base-Backbone interact. energy: -0.286 local terms energy: -133.131803 where: bonds (distance) C4'-P energy: -36.120 bonds (distance) P-C4' energy: -46.157 flat angles C4'-P-C4' energy: -32.162 flat angles P-C4'-P energy: -23.539 tors. eta vs tors. theta energy: 4.846 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: 5 ===================================== Write number: 485 Temperature: 1.350000 Total energy: -194.205083 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -194.205083 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -194.205083 (E_RNA) where: Base-Base interactions energy: -73.274 where: short stacking energy: -52.827 Base-Backbone interact. energy: 3.258 local terms energy: -124.188889 where: bonds (distance) C4'-P energy: -33.190 bonds (distance) P-C4' energy: -38.585 flat angles C4'-P-C4' energy: -43.173 flat angles P-C4'-P energy: -18.138 tors. eta vs tors. theta energy: 8.898 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: 1, replica: 3 ===================================== Write number: 486 Temperature: 0.900000 Total energy: -760.481959 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -760.481959 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -760.481959 (E_RNA) where: Base-Base interactions energy: -533.344 where: short stacking energy: -222.651 Base-Backbone interact. energy: -0.540 local terms energy: -226.598280 where: bonds (distance) C4'-P energy: -36.824 bonds (distance) P-C4' energy: -43.661 flat angles C4'-P-C4' energy: -44.684 flat angles P-C4'-P energy: -36.629 tors. eta vs tors. theta energy: -64.800 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 2, replica: 9 ===================================== Write number: 486 Temperature: 0.950000 Total energy: -752.418409 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -752.418409 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -752.418409 (E_RNA) where: Base-Base interactions energy: -521.380 where: short stacking energy: -226.087 Base-Backbone interact. energy: -0.418 local terms energy: -230.621000 where: bonds (distance) C4'-P energy: -48.269 bonds (distance) P-C4' energy: -37.925 flat angles C4'-P-C4' energy: -49.738 flat angles P-C4'-P energy: -35.316 tors. eta vs tors. theta energy: -59.374 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 2 ===================================== Write number: 486 Temperature: 1.000000 Total energy: -721.864438 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -721.864438 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -721.864438 (E_RNA) where: Base-Base interactions energy: -488.033 where: short stacking energy: -221.614 Base-Backbone interact. energy: -1.264 local terms energy: -232.566931 where: bonds (distance) C4'-P energy: -39.099 bonds (distance) P-C4' energy: -52.671 flat angles C4'-P-C4' energy: -48.445 flat angles P-C4'-P energy: -34.570 tors. eta vs tors. theta energy: -57.782 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: 4, replica: 10 ===================================== Write number: 486 Temperature: 1.050000 Total energy: -694.601200 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.601200 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.601200 (E_RNA) where: Base-Base interactions energy: -465.604 where: short stacking energy: -189.622 Base-Backbone interact. energy: -0.078 local terms energy: -228.919995 where: bonds (distance) C4'-P energy: -45.762 bonds (distance) P-C4' energy: -44.228 flat angles C4'-P-C4' energy: -41.618 flat angles P-C4'-P energy: -35.765 tors. eta vs tors. theta energy: -61.546 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: 5, replica: 8 ===================================== Write number: 486 Temperature: 1.100000 Total energy: -717.568322 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -717.568322 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -717.568322 (E_RNA) where: Base-Base interactions energy: -489.368 where: short stacking energy: -208.375 Base-Backbone interact. energy: -0.393 local terms energy: -227.807269 where: bonds (distance) C4'-P energy: -38.350 bonds (distance) P-C4' energy: -45.968 flat angles C4'-P-C4' energy: -50.536 flat angles P-C4'-P energy: -31.042 tors. eta vs tors. theta energy: -61.911 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: 486 Temperature: 1.150000 Total energy: -597.152005 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -597.152005 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -597.152005 (E_RNA) where: Base-Base interactions energy: -410.441 where: short stacking energy: -177.166 Base-Backbone interact. energy: -0.219 local terms energy: -186.491983 where: bonds (distance) C4'-P energy: -27.915 bonds (distance) P-C4' energy: -40.187 flat angles C4'-P-C4' energy: -49.848 flat angles P-C4'-P energy: -19.651 tors. eta vs tors. theta energy: -48.892 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 486 Temperature: 1.200000 Total energy: -489.068366 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -489.068366 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -489.068366 (E_RNA) where: Base-Base interactions energy: -303.325 where: short stacking energy: -136.860 Base-Backbone interact. energy: -0.796 local terms energy: -184.947576 where: bonds (distance) C4'-P energy: -40.320 bonds (distance) P-C4' energy: -41.837 flat angles C4'-P-C4' energy: -42.936 flat angles P-C4'-P energy: -26.505 tors. eta vs tors. theta energy: -33.350 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: 7 ===================================== Write number: 486 Temperature: 1.250000 Total energy: -313.012273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -313.012273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -313.012273 (E_RNA) where: Base-Base interactions energy: -168.318 where: short stacking energy: -95.431 Base-Backbone interact. energy: -0.472 local terms energy: -144.222331 where: bonds (distance) C4'-P energy: -34.754 bonds (distance) P-C4' energy: -38.352 flat angles C4'-P-C4' energy: -33.830 flat angles P-C4'-P energy: -17.052 tors. eta vs tors. theta energy: -20.235 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 9, replica: 1 ===================================== Write number: 486 Temperature: 1.300000 Total energy: -217.145111 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.145111 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.145111 (E_RNA) where: Base-Base interactions energy: -70.935 where: short stacking energy: -65.071 Base-Backbone interact. energy: -1.093 local terms energy: -145.117012 where: bonds (distance) C4'-P energy: -41.657 bonds (distance) P-C4' energy: -42.096 flat angles C4'-P-C4' energy: -37.239 flat angles P-C4'-P energy: -16.521 tors. eta vs tors. theta energy: -7.604 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 10, replica: 5 ===================================== Write number: 486 Temperature: 1.350000 Total energy: -202.706595 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -202.706595 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -202.706595 (E_RNA) where: Base-Base interactions energy: -61.461 where: short stacking energy: -54.928 Base-Backbone interact. energy: -2.045 local terms energy: -139.200702 where: bonds (distance) C4'-P energy: -41.233 bonds (distance) P-C4' energy: -42.758 flat angles C4'-P-C4' energy: -19.546 flat angles P-C4'-P energy: -31.005 tors. eta vs tors. theta energy: -4.659 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: 3 ===================================== Write number: 487 Temperature: 0.900000 Total energy: -772.761246 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -772.761246 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -772.761246 (E_RNA) where: Base-Base interactions energy: -531.134 where: short stacking energy: -225.977 Base-Backbone interact. energy: -1.180 local terms energy: -240.447049 where: bonds (distance) C4'-P energy: -41.486 bonds (distance) P-C4' energy: -43.864 flat angles C4'-P-C4' energy: -54.171 flat angles P-C4'-P energy: -33.536 tors. eta vs tors. theta energy: -67.390 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: 2, replica: 2 ===================================== Write number: 487 Temperature: 0.950000 Total energy: -710.108571 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -710.108571 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -710.108571 (E_RNA) where: Base-Base interactions energy: -481.664 where: short stacking energy: -218.977 Base-Backbone interact. energy: -1.420 local terms energy: -227.024426 where: bonds (distance) C4'-P energy: -43.476 bonds (distance) P-C4' energy: -43.761 flat angles C4'-P-C4' energy: -45.517 flat angles P-C4'-P energy: -36.515 tors. eta vs tors. theta energy: -57.756 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 3, replica: 9 ===================================== Write number: 487 Temperature: 1.000000 Total energy: -731.735143 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -731.735143 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -731.735143 (E_RNA) where: Base-Base interactions energy: -515.066 where: short stacking energy: -232.412 Base-Backbone interact. energy: -0.759 local terms energy: -215.910160 where: bonds (distance) C4'-P energy: -41.461 bonds (distance) P-C4' energy: -38.708 flat angles C4'-P-C4' energy: -42.800 flat angles P-C4'-P energy: -32.185 tors. eta vs tors. theta energy: -60.757 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 4, replica: 8 ===================================== Write number: 487 Temperature: 1.050000 Total energy: -693.281096 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -693.281096 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -693.281096 (E_RNA) where: Base-Base interactions energy: -479.878 where: short stacking energy: -197.482 Base-Backbone interact. energy: -0.881 local terms energy: -212.522223 where: bonds (distance) C4'-P energy: -39.450 bonds (distance) P-C4' energy: -39.216 flat angles C4'-P-C4' energy: -46.660 flat angles P-C4'-P energy: -35.962 tors. eta vs tors. theta energy: -51.234 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: 5, replica: 10 ===================================== Write number: 487 Temperature: 1.100000 Total energy: -672.870984 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -672.870984 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -672.870984 (E_RNA) where: Base-Base interactions energy: -463.245 where: short stacking energy: -181.149 Base-Backbone interact. energy: 2.231 local terms energy: -211.856849 where: bonds (distance) C4'-P energy: -32.544 bonds (distance) P-C4' energy: -50.523 flat angles C4'-P-C4' energy: -42.449 flat angles P-C4'-P energy: -37.559 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: 6, replica: 6 ===================================== Write number: 487 Temperature: 1.150000 Total energy: -637.846909 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.846909 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.846909 (E_RNA) where: Base-Base interactions energy: -436.575 where: short stacking energy: -190.366 Base-Backbone interact. energy: -0.880 local terms energy: -200.392486 where: bonds (distance) C4'-P energy: -44.687 bonds (distance) P-C4' energy: -29.403 flat angles C4'-P-C4' energy: -44.409 flat angles P-C4'-P energy: -24.930 tors. eta vs tors. theta energy: -56.963 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 487 Temperature: 1.200000 Total energy: -531.104550 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -531.104550 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -531.104550 (E_RNA) where: Base-Base interactions energy: -336.946 where: short stacking energy: -156.273 Base-Backbone interact. energy: -0.582 local terms energy: -193.577002 where: bonds (distance) C4'-P energy: -36.987 bonds (distance) P-C4' energy: -47.697 flat angles C4'-P-C4' energy: -43.649 flat angles P-C4'-P energy: -27.550 tors. eta vs tors. theta energy: -37.694 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 487 Temperature: 1.250000 Total energy: -315.245215 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -315.245215 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -315.245215 (E_RNA) where: Base-Base interactions energy: -162.819 where: short stacking energy: -88.834 Base-Backbone interact. energy: -1.840 local terms energy: -150.586299 where: bonds (distance) C4'-P energy: -45.744 bonds (distance) P-C4' energy: -40.843 flat angles C4'-P-C4' energy: -37.218 flat angles P-C4'-P energy: -22.490 tors. eta vs tors. theta energy: -4.292 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: 1 ===================================== Write number: 487 Temperature: 1.300000 Total energy: -245.448435 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -245.448435 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -245.448435 (E_RNA) where: Base-Base interactions energy: -113.796 where: short stacking energy: -77.323 Base-Backbone interact. energy: -1.008 local terms energy: -130.644640 where: bonds (distance) C4'-P energy: -27.411 bonds (distance) P-C4' energy: -41.111 flat angles C4'-P-C4' energy: -39.180 flat angles P-C4'-P energy: -22.623 tors. eta vs tors. theta energy: -0.319 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: 10, replica: 5 ===================================== Write number: 487 Temperature: 1.350000 Total energy: -214.202197 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -214.202197 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -214.202197 (E_RNA) where: Base-Base interactions energy: -71.928 where: short stacking energy: -69.169 Base-Backbone interact. energy: -0.793 local terms energy: -141.481248 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -45.647 flat angles C4'-P-C4' energy: -36.374 flat angles P-C4'-P energy: -22.657 tors. eta vs tors. theta energy: -1.185 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: 1, replica: 3 ===================================== Write number: 488 Temperature: 0.900000 Total energy: -784.959609 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -784.959609 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -784.959609 (E_RNA) where: Base-Base interactions energy: -542.051 where: short stacking energy: -221.817 Base-Backbone interact. energy: -2.413 local terms energy: -240.495243 where: bonds (distance) C4'-P energy: -39.873 bonds (distance) P-C4' energy: -42.355 flat angles C4'-P-C4' energy: -53.132 flat angles P-C4'-P energy: -35.660 tors. eta vs tors. theta energy: -69.476 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: 2 ===================================== Write number: 488 Temperature: 0.950000 Total energy: -709.663809 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -709.663809 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -709.663809 (E_RNA) where: Base-Base interactions energy: -467.694 where: short stacking energy: -210.932 Base-Backbone interact. energy: -0.524 local terms energy: -241.445102 where: bonds (distance) C4'-P energy: -47.799 bonds (distance) P-C4' energy: -49.886 flat angles C4'-P-C4' energy: -52.246 flat angles P-C4'-P energy: -37.934 tors. eta vs tors. theta energy: -53.580 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: 8 ===================================== Write number: 488 Temperature: 1.000000 Total energy: -704.206220 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -704.206220 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -704.206220 (E_RNA) where: Base-Base interactions energy: -487.695 where: short stacking energy: -215.246 Base-Backbone interact. energy: -0.941 local terms energy: -215.570159 where: bonds (distance) C4'-P energy: -34.955 bonds (distance) P-C4' energy: -35.644 flat angles C4'-P-C4' energy: -48.633 flat angles P-C4'-P energy: -35.012 tors. eta vs tors. theta energy: -61.326 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: 9 ===================================== Write number: 488 Temperature: 1.050000 Total energy: -700.625590 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.625590 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.625590 (E_RNA) where: Base-Base interactions energy: -493.276 where: short stacking energy: -203.456 Base-Backbone interact. energy: -0.220 local terms energy: -207.129448 where: bonds (distance) C4'-P energy: -29.706 bonds (distance) P-C4' energy: -42.106 flat angles C4'-P-C4' energy: -49.579 flat angles P-C4'-P energy: -29.791 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: 5, replica: 10 ===================================== Write number: 488 Temperature: 1.100000 Total energy: -652.606777 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -652.606777 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -652.606777 (E_RNA) where: Base-Base interactions energy: -452.248 where: short stacking energy: -185.869 Base-Backbone interact. energy: 0.433 local terms energy: -200.791488 where: bonds (distance) C4'-P energy: -35.016 bonds (distance) P-C4' energy: -28.816 flat angles C4'-P-C4' energy: -42.249 flat angles P-C4'-P energy: -36.368 tors. eta vs tors. theta energy: -58.342 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: 6 ===================================== Write number: 488 Temperature: 1.150000 Total energy: -632.792648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -632.792648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -632.792648 (E_RNA) where: Base-Base interactions energy: -422.671 where: short stacking energy: -190.899 Base-Backbone interact. energy: -0.645 local terms energy: -209.476522 where: bonds (distance) C4'-P energy: -38.387 bonds (distance) P-C4' energy: -42.944 flat angles C4'-P-C4' energy: -49.160 flat angles P-C4'-P energy: -28.591 tors. eta vs tors. theta energy: -50.394 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 488 Temperature: 1.200000 Total energy: -493.512843 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -493.512843 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -493.512843 (E_RNA) where: Base-Base interactions energy: -306.046 where: short stacking energy: -154.496 Base-Backbone interact. energy: 0.292 local terms energy: -187.758989 where: bonds (distance) C4'-P energy: -38.406 bonds (distance) P-C4' energy: -42.760 flat angles C4'-P-C4' energy: -34.381 flat angles P-C4'-P energy: -30.515 tors. eta vs tors. theta energy: -41.698 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 488 Temperature: 1.250000 Total energy: -302.601095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -302.601095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -302.601095 (E_RNA) where: Base-Base interactions energy: -144.956 where: short stacking energy: -86.326 Base-Backbone interact. energy: -0.041 local terms energy: -157.603904 where: bonds (distance) C4'-P energy: -43.609 bonds (distance) P-C4' energy: -35.125 flat angles C4'-P-C4' energy: -42.689 flat angles P-C4'-P energy: -30.607 tors. eta vs tors. theta energy: -5.574 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: 9, replica: 1 ===================================== Write number: 488 Temperature: 1.300000 Total energy: -207.159428 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -207.159428 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -207.159428 (E_RNA) where: Base-Base interactions energy: -91.861 where: short stacking energy: -71.895 Base-Backbone interact. energy: -0.185 local terms energy: -115.113183 where: bonds (distance) C4'-P energy: -24.919 bonds (distance) P-C4' energy: -39.816 flat angles C4'-P-C4' energy: -27.143 flat angles P-C4'-P energy: -20.636 tors. eta vs tors. theta energy: -2.600 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: 5 ===================================== Write number: 488 Temperature: 1.350000 Total energy: -189.021273 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -189.021273 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -189.021273 (E_RNA) where: Base-Base interactions energy: -81.944 where: short stacking energy: -65.151 Base-Backbone interact. energy: -0.797 local terms energy: -106.279935 where: bonds (distance) C4'-P energy: -19.327 bonds (distance) P-C4' energy: -44.312 flat angles C4'-P-C4' energy: -33.839 flat angles P-C4'-P energy: -20.343 tors. eta vs tors. theta energy: 11.541 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: 1, replica: 3 ===================================== Write number: 489 Temperature: 0.900000 Total energy: -791.188940 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -791.188940 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -791.188940 (E_RNA) where: Base-Base interactions energy: -548.546 where: short stacking energy: -233.419 Base-Backbone interact. energy: -1.775 local terms energy: -240.868070 where: bonds (distance) C4'-P energy: -42.886 bonds (distance) P-C4' energy: -41.762 flat angles C4'-P-C4' energy: -49.016 flat angles P-C4'-P energy: -37.822 tors. eta vs tors. theta energy: -69.382 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: 2, replica: 2 ===================================== Write number: 489 Temperature: 0.950000 Total energy: -700.351594 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -700.351594 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -700.351594 (E_RNA) where: Base-Base interactions energy: -477.165 where: short stacking energy: -217.332 Base-Backbone interact. energy: -1.521 local terms energy: -221.665955 where: bonds (distance) C4'-P energy: -34.473 bonds (distance) P-C4' energy: -48.658 flat angles C4'-P-C4' energy: -43.888 flat angles P-C4'-P energy: -33.390 tors. eta vs tors. theta energy: -61.257 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: 8 ===================================== Write number: 489 Temperature: 1.000000 Total energy: -734.475367 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -734.475367 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -734.475367 (E_RNA) where: Base-Base interactions energy: -507.752 where: short stacking energy: -226.265 Base-Backbone interact. energy: -1.721 local terms energy: -225.002568 where: bonds (distance) C4'-P energy: -43.111 bonds (distance) P-C4' energy: -37.964 flat angles C4'-P-C4' energy: -49.571 flat angles P-C4'-P energy: -32.838 tors. eta vs tors. theta energy: -61.519 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: 4, replica: 9 ===================================== Write number: 489 Temperature: 1.050000 Total energy: -694.347892 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -694.347892 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -694.347892 (E_RNA) where: Base-Base interactions energy: -478.944 where: short stacking energy: -212.157 Base-Backbone interact. energy: -0.677 local terms energy: -214.726931 where: bonds (distance) C4'-P energy: -38.943 bonds (distance) P-C4' energy: -44.539 flat angles C4'-P-C4' energy: -45.929 flat angles P-C4'-P energy: -29.188 tors. eta vs tors. theta energy: -56.128 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 489 Temperature: 1.100000 Total energy: -649.547745 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -649.547745 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -649.547745 (E_RNA) where: Base-Base interactions energy: -445.615 where: short stacking energy: -182.343 Base-Backbone interact. energy: -0.889 local terms energy: -203.043750 where: bonds (distance) C4'-P energy: -42.313 bonds (distance) P-C4' energy: -39.040 flat angles C4'-P-C4' energy: -43.216 flat angles P-C4'-P energy: -27.181 tors. eta vs tors. theta energy: -51.293 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: 6, replica: 6 ===================================== Write number: 489 Temperature: 1.150000 Total energy: -635.749746 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -635.749746 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -635.749746 (E_RNA) where: Base-Base interactions energy: -422.099 where: short stacking energy: -185.933 Base-Backbone interact. energy: -0.973 local terms energy: -212.677960 where: bonds (distance) C4'-P energy: -32.340 bonds (distance) P-C4' energy: -49.519 flat angles C4'-P-C4' energy: -48.419 flat angles P-C4'-P energy: -36.399 tors. eta vs tors. theta energy: -46.002 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 489 Temperature: 1.200000 Total energy: -473.271519 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -473.271519 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -473.271519 (E_RNA) where: Base-Base interactions energy: -292.286 where: short stacking energy: -137.103 Base-Backbone interact. energy: 2.031 local terms energy: -183.017092 where: bonds (distance) C4'-P energy: -46.722 bonds (distance) P-C4' energy: -45.260 flat angles C4'-P-C4' energy: -43.499 flat angles P-C4'-P energy: -17.757 tors. eta vs tors. theta energy: -29.779 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 8, replica: 7 ===================================== Write number: 489 Temperature: 1.250000 Total energy: -267.857190 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -267.857190 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -267.857190 (E_RNA) where: Base-Base interactions energy: -128.480 where: short stacking energy: -69.236 Base-Backbone interact. energy: -1.098 local terms energy: -138.279169 where: bonds (distance) C4'-P energy: -47.401 bonds (distance) P-C4' energy: -47.262 flat angles C4'-P-C4' energy: -35.224 flat angles P-C4'-P energy: -10.626 tors. eta vs tors. theta energy: 2.234 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: 1 ===================================== Write number: 489 Temperature: 1.300000 Total energy: -218.971703 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -218.971703 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -218.971703 (E_RNA) where: Base-Base interactions energy: -76.662 where: short stacking energy: -76.536 Base-Backbone interact. energy: -0.436 local terms energy: -141.874274 where: bonds (distance) C4'-P energy: -36.808 bonds (distance) P-C4' energy: -30.573 flat angles C4'-P-C4' energy: -43.929 flat angles P-C4'-P energy: -26.827 tors. eta vs tors. theta energy: -3.738 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: 489 Temperature: 1.350000 Total energy: -198.441095 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -198.441095 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -198.441095 (E_RNA) where: Base-Base interactions energy: -72.818 where: short stacking energy: -67.187 Base-Backbone interact. energy: 0.594 local terms energy: -126.217599 where: bonds (distance) C4'-P energy: -35.618 bonds (distance) P-C4' energy: -40.882 flat angles C4'-P-C4' energy: -32.812 flat angles P-C4'-P energy: -11.977 tors. eta vs tors. theta energy: -4.928 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) out arg RESULTS//1/SIRT1-TP53-6faf8fad_01 DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE DONE ================================== temp. level: 1, replica: 3 ===================================== Write number: 490 Temperature: 0.900000 Total energy: -786.449335 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -786.449335 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -786.449335 (E_RNA) where: Base-Base interactions energy: -538.131 where: short stacking energy: -216.290 Base-Backbone interact. energy: -1.643 local terms energy: -246.675238 where: bonds (distance) C4'-P energy: -46.687 bonds (distance) P-C4' energy: -51.432 flat angles C4'-P-C4' energy: -52.174 flat angles P-C4'-P energy: -23.287 tors. eta vs tors. theta energy: -73.094 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: 490 Temperature: 0.950000 Total energy: -716.035648 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -716.035648 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -716.035648 (E_RNA) where: Base-Base interactions energy: -481.520 where: short stacking energy: -220.207 Base-Backbone interact. energy: -1.141 local terms energy: -233.374375 where: bonds (distance) C4'-P energy: -47.991 bonds (distance) P-C4' energy: -40.599 flat angles C4'-P-C4' energy: -51.586 flat angles P-C4'-P energy: -32.142 tors. eta vs tors. theta energy: -61.057 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: 3, replica: 9 ===================================== Write number: 490 Temperature: 1.000000 Total energy: -714.401877 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -714.401877 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -714.401877 (E_RNA) where: Base-Base interactions energy: -489.194 where: short stacking energy: -202.153 Base-Backbone interact. energy: -0.732 local terms energy: -224.475968 where: bonds (distance) C4'-P energy: -39.996 bonds (distance) P-C4' energy: -46.658 flat angles C4'-P-C4' energy: -48.014 flat angles P-C4'-P energy: -26.621 tors. eta vs tors. theta energy: -63.186 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: 4, replica: 8 ===================================== Write number: 490 Temperature: 1.050000 Total energy: -719.762936 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -719.762936 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -719.762936 (E_RNA) where: Base-Base interactions energy: -495.797 where: short stacking energy: -227.531 Base-Backbone interact. energy: -1.949 local terms energy: -222.016931 where: bonds (distance) C4'-P energy: -40.425 bonds (distance) P-C4' energy: -42.562 flat angles C4'-P-C4' energy: -50.554 flat angles P-C4'-P energy: -29.431 tors. eta vs tors. theta energy: -59.045 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 5, replica: 10 ===================================== Write number: 490 Temperature: 1.100000 Total energy: -660.133084 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -660.133084 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -660.133084 (E_RNA) where: Base-Base interactions energy: -444.071 where: short stacking energy: -193.783 Base-Backbone interact. energy: -1.547 local terms energy: -214.514771 where: bonds (distance) C4'-P energy: -35.302 bonds (distance) P-C4' energy: -42.925 flat angles C4'-P-C4' energy: -48.788 flat angles P-C4'-P energy: -33.335 tors. eta vs tors. theta energy: -54.165 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: 6 ===================================== Write number: 490 Temperature: 1.150000 Total energy: -637.368930 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -637.368930 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -637.368930 (E_RNA) where: Base-Base interactions energy: -422.213 where: short stacking energy: -177.015 Base-Backbone interact. energy: 0.671 local terms energy: -215.826362 where: bonds (distance) C4'-P energy: -41.043 bonds (distance) P-C4' energy: -48.086 flat angles C4'-P-C4' energy: -45.679 flat angles P-C4'-P energy: -37.879 tors. eta vs tors. theta energy: -43.139 Dist. restrs. and SS energy: 0.000 (S_DIST_RNA) chem. prob. restrs. energy: 0.000 (S_CHEM_RNA) Limit. sphere exceed penalty: 0.000 (S_LIMSPR_RNA) ================================== temp. level: 7, replica: 4 ===================================== Write number: 490 Temperature: 1.200000 Total energy: -456.559875 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -456.559875 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -456.559875 (E_RNA) where: Base-Base interactions energy: -288.688 where: short stacking energy: -136.519 Base-Backbone interact. energy: -0.809 local terms energy: -167.062955 where: bonds (distance) C4'-P energy: -35.981 bonds (distance) P-C4' energy: -41.084 flat angles C4'-P-C4' energy: -38.670 flat angles P-C4'-P energy: -26.880 tors. eta vs tors. theta energy: -24.448 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: 7 ===================================== Write number: 490 Temperature: 1.250000 Total energy: -281.567710 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -281.567710 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -281.567710 (E_RNA) where: Base-Base interactions energy: -126.218 where: short stacking energy: -71.154 Base-Backbone interact. energy: -1.245 local terms energy: -154.104514 where: bonds (distance) C4'-P energy: -47.281 bonds (distance) P-C4' energy: -44.688 flat angles C4'-P-C4' energy: -39.062 flat angles P-C4'-P energy: -15.553 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: 9, replica: 5 ===================================== Write number: 490 Temperature: 1.300000 Total energy: -217.612441 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -217.612441 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -217.612441 (E_RNA) where: Base-Base interactions energy: -95.246 where: short stacking energy: -78.995 Base-Backbone interact. energy: 1.399 local terms energy: -123.764858 where: bonds (distance) C4'-P energy: -32.696 bonds (distance) P-C4' energy: -39.577 flat angles C4'-P-C4' energy: -28.320 flat angles P-C4'-P energy: -21.502 tors. eta vs tors. theta energy: -1.670 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: 10, replica: 1 ===================================== Write number: 490 Temperature: 1.350000 Total energy: -193.391593 (ES_TOTAL = E_TOTAL + S_TOTAL) where: RNA energy: -193.391593 (E_RNA + S_DIST_RNA + S_LIMSPR_RNA) where: Molecular energy: -193.391593 (E_RNA) where: Base-Base interactions energy: -70.660 where: short stacking energy: -64.125 Base-Backbone interact. energy: -0.728 local terms energy: -122.002712 where: bonds (distance) C4'-P energy: -25.941 bonds (distance) P-C4' energy: -38.228 flat angles C4'-P-C4' energy: -36.669 flat angles P-C4'-P energy: -18.301 tors. eta vs tors. theta energy: -2.864 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)